 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Cis_Neu_CuCl_3.com
 Output=ala_RR_Cis_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-30794.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     30796.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Carnegie Mellon University). Gaussian is a federally registered
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 including trade secrets, belonging to Gaussian, Inc.
  
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                14-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jul 14 15:58:44 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------------
 Alanine_RR_Cis_Neu_CuCl_3
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.52297   0.36106   2.62966 
 C                    -3.95704   0.83839   1.23781 
 H                    -3.18531  -0.69651   2.58754 
 H                    -4.37961   0.41539   3.3348 
 H                    -2.70395   0.99899   3.02586 
 C                    -2.85072   0.75212   0.19741 
 O                    -3.1066    1.06428  -0.95493 
 O                    -1.59475   0.33687   0.48515 
 H                    -1.2993    0.07156   1.36515 
 N                    -4.44122   2.21778   1.32636 
 H                    -4.79022   0.18007   0.90283 
 H                    -5.31331   2.71628   1.06381 
 H                    -5.07964   1.90501   2.1795 
 H                    -5.56749   5.44201  -1.62365 
 C                    -6.31155   4.3769   -2.30011 
 H                    -8.07899   5.63006  -2.8768 
 H                    -6.50362   6.37326  -3.30898 
 C                    -7.00523   5.41346  -3.06138 
 H                    -7.68614   3.88152  -1.88904 
 O                    -4.51565   2.86603  -2.48783 
 C                    -5.05041   3.84224  -3.1882 
 N                    -6.61272   3.40943  -0.98212 
 H                    -7.81605   3.24912  -0.67653 
 O                    -4.72896   3.62692  -4.56742 
 H                    -6.93302   4.72026  -3.92685 
 H                    -5.45698   3.34039  -5.40527 
 Cu                   -4.77328   2.33559  -0.85354 
 Cl                   -5.93522   0.90443  -1.24151 
 
 Add virtual bond connecting atoms H26        and O24        Dist= 2.17D+00.
 Add virtual bond connecting atoms H23        and N22        Dist= 2.37D+00.
 Add virtual bond connecting atoms C15        and H19        Dist= 2.87D+00.
 Add virtual bond connecting atoms N22        and H19        Dist= 2.80D+00.
 Add virtual bond connecting atoms H23        and H19        Dist= 2.60D+00.
 Add virtual bond connecting atoms C15        and H14        Dist= 2.77D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          16          16           1          14
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740
 NucSpn=           0           0           1           1           1           0           0           0           1           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1          12           1           1          12           1          16
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146
 NucSpn=           1           1           1           1           0           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=          12          14           1          16           1           1          63          35
 AtmWgt=  12.0000000  14.0030740   1.0078250  15.9949146   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           0           2           1           0           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    0.0000000   0.4037610   2.7928460   0.0000000   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   6.0000000   7.0000000   1.0000000   8.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Wed Jul 14 15:58:44 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5341         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.111          calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.1109         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.1112         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5211         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.4646         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.1135         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.221          calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.3538         calculate D2E/DX2 analytically  !
 ! R10   R(7,27)                 2.0986         calculate D2E/DX2 analytically  !
 ! R11   R(8,9)                  0.9654         calculate D2E/DX2 analytically  !
 ! R12   R(10,12)                1.0383         calculate D2E/DX2 analytically  !
 ! R13   R(10,13)                1.1105         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.4648         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.4612         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.5179         calculate D2E/DX2 analytically  !
 ! R17   R(15,21)                1.6325         calculate D2E/DX2 analytically  !
 ! R18   R(15,22)                1.6625         calculate D2E/DX2 analytically  !
 ! R19   R(16,18)                1.1108         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.1109         calculate D2E/DX2 analytically  !
 ! R21   R(18,25)                1.1112         calculate D2E/DX2 analytically  !
 ! R22   R(19,22)                1.4824         calculate D2E/DX2 analytically  !
 ! R23   R(19,23)                1.3737         calculate D2E/DX2 analytically  !
 ! R24   R(20,21)                1.3151         calculate D2E/DX2 analytically  !
 ! R25   R(20,27)                1.7374         calculate D2E/DX2 analytically  !
 ! R26   R(21,24)                1.4325         calculate D2E/DX2 analytically  !
 ! R27   R(22,23)                1.2518         calculate D2E/DX2 analytically  !
 ! R28   R(22,27)                2.1338         calculate D2E/DX2 analytically  !
 ! R29   R(24,26)                1.1463         calculate D2E/DX2 analytically  !
 ! R30   R(27,28)                1.8838         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.3521         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.0289         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              110.6964         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.7583         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              109.6337         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.2995         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              113.3975         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             109.3739         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             107.5003         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             109.5854         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             107.7538         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            109.127          calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              118.5936         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              123.1466         calculate D2E/DX2 analytically  !
 ! A15   A(7,6,8)              118.2583         calculate D2E/DX2 analytically  !
 ! A16   A(6,7,27)             106.0044         calculate D2E/DX2 analytically  !
 ! A17   A(6,8,9)              124.1906         calculate D2E/DX2 analytically  !
 ! A18   A(2,10,12)            135.6104         calculate D2E/DX2 analytically  !
 ! A19   A(2,10,13)             88.352          calculate D2E/DX2 analytically  !
 ! A20   A(12,10,13)            81.1769         calculate D2E/DX2 analytically  !
 ! A21   A(14,15,18)            88.0471         calculate D2E/DX2 analytically  !
 ! A22   A(14,15,19)           124.9077         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,21)            95.5642         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,22)            98.5722         calculate D2E/DX2 analytically  !
 ! A25   A(18,15,19)            86.7148         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,21)           108.3999         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,22)           137.7186         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,21)           137.7356         calculate D2E/DX2 analytically  !
 ! A29   A(21,15,22)           112.3733         calculate D2E/DX2 analytically  !
 ! A30   A(15,18,16)           120.7061         calculate D2E/DX2 analytically  !
 ! A31   A(15,18,17)           120.9738         calculate D2E/DX2 analytically  !
 ! A32   A(15,18,25)            86.1234         calculate D2E/DX2 analytically  !
 ! A33   A(16,18,17)           107.7599         calculate D2E/DX2 analytically  !
 ! A34   A(16,18,25)           108.2927         calculate D2E/DX2 analytically  !
 ! A35   A(17,18,25)           109.6355         calculate D2E/DX2 analytically  !
 ! A36   A(15,19,23)           118.3557         calculate D2E/DX2 analytically  !
 ! A37   A(21,20,27)           131.8577         calculate D2E/DX2 analytically  !
 ! A38   A(15,21,20)           105.5173         calculate D2E/DX2 analytically  !
 ! A39   A(15,21,24)           138.2774         calculate D2E/DX2 analytically  !
 ! A40   A(20,21,24)           108.0555         calculate D2E/DX2 analytically  !
 ! A41   A(15,22,23)           116.244          calculate D2E/DX2 analytically  !
 ! A42   A(15,22,27)           100.6302         calculate D2E/DX2 analytically  !
 ! A43   A(19,22,27)           145.2176         calculate D2E/DX2 analytically  !
 ! A44   A(23,22,27)           138.5456         calculate D2E/DX2 analytically  !
 ! A45   A(21,24,26)           126.7826         calculate D2E/DX2 analytically  !
 ! A46   A(7,27,20)             91.2457         calculate D2E/DX2 analytically  !
 ! A47   A(7,27,28)             91.1275         calculate D2E/DX2 analytically  !
 ! A48   A(20,27,22)            85.2678         calculate D2E/DX2 analytically  !
 ! A49   A(20,27,28)            97.451          calculate D2E/DX2 analytically  !
 ! A50   A(22,27,28)            80.6891         calculate D2E/DX2 analytically  !
 ! A51   L(7,27,22,20,-1)      176.5135         calculate D2E/DX2 analytically  !
 ! A52   L(7,27,22,20,-2)      171.2477         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            -59.3177         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           178.0449         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)            59.6816         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)           -178.0997         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)            59.263          calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -59.1004         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)             62.2323         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -60.405          calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)          -178.7684         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            177.4657         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)             -2.0957         calculate D2E/DX2 analytically  !
 ! D12   D(10,2,6,7)           -60.0141         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,8)           120.4246         calculate D2E/DX2 analytically  !
 ! D14   D(11,2,6,7)            58.6121         calculate D2E/DX2 analytically  !
 ! D15   D(11,2,6,8)          -120.9493         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,10,12)         -125.0962         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,10,13)          -49.4996         calculate D2E/DX2 analytically  !
 ! D18   D(6,2,10,12)          110.0205         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,10,13)         -174.3829         calculate D2E/DX2 analytically  !
 ! D20   D(11,2,10,12)          -7.7517         calculate D2E/DX2 analytically  !
 ! D21   D(11,2,10,13)          67.8449         calculate D2E/DX2 analytically  !
 ! D22   D(2,6,7,27)            22.9921         calculate D2E/DX2 analytically  !
 ! D23   D(8,6,7,27)          -157.4248         calculate D2E/DX2 analytically  !
 ! D24   D(2,6,8,9)             -0.5309         calculate D2E/DX2 analytically  !
 ! D25   D(7,6,8,9)            179.9064         calculate D2E/DX2 analytically  !
 ! D26   D(6,7,27,20)          165.1093         calculate D2E/DX2 analytically  !
 ! D27   D(6,7,27,28)          -97.4118         calculate D2E/DX2 analytically  !
 ! D28   D(14,15,18,16)       -109.7157         calculate D2E/DX2 analytically  !
 ! D29   D(14,15,18,17)         30.6609         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,18,25)        141.2796         calculate D2E/DX2 analytically  !
 ! D31   D(19,15,18,16)         15.4181         calculate D2E/DX2 analytically  !
 ! D32   D(19,15,18,17)        155.7947         calculate D2E/DX2 analytically  !
 ! D33   D(19,15,18,25)        -93.5865         calculate D2E/DX2 analytically  !
 ! D34   D(21,15,18,16)        155.0688         calculate D2E/DX2 analytically  !
 ! D35   D(21,15,18,17)        -64.5546         calculate D2E/DX2 analytically  !
 ! D36   D(21,15,18,25)         46.0641         calculate D2E/DX2 analytically  !
 ! D37   D(22,15,18,16)         -9.102          calculate D2E/DX2 analytically  !
 ! D38   D(22,15,18,17)        131.2746         calculate D2E/DX2 analytically  !
 ! D39   D(22,15,18,25)       -118.1067         calculate D2E/DX2 analytically  !
 ! D40   D(14,15,19,23)        -65.7308         calculate D2E/DX2 analytically  !
 ! D41   D(18,15,19,23)       -151.0458         calculate D2E/DX2 analytically  !
 ! D42   D(21,15,19,23)         94.9415         calculate D2E/DX2 analytically  !
 ! D43   D(14,15,21,20)         93.6664         calculate D2E/DX2 analytically  !
 ! D44   D(14,15,21,24)       -123.7063         calculate D2E/DX2 analytically  !
 ! D45   D(18,15,21,20)       -176.5443         calculate D2E/DX2 analytically  !
 ! D46   D(18,15,21,24)        -33.917          calculate D2E/DX2 analytically  !
 ! D47   D(19,15,21,20)        -70.5083         calculate D2E/DX2 analytically  !
 ! D48   D(19,15,21,24)         72.119          calculate D2E/DX2 analytically  !
 ! D49   D(22,15,21,20)         -7.9907         calculate D2E/DX2 analytically  !
 ! D50   D(22,15,21,24)        134.6366         calculate D2E/DX2 analytically  !
 ! D51   D(14,15,22,23)        117.0073         calculate D2E/DX2 analytically  !
 ! D52   D(14,15,22,27)        -82.4749         calculate D2E/DX2 analytically  !
 ! D53   D(18,15,22,23)         20.43           calculate D2E/DX2 analytically  !
 ! D54   D(18,15,22,27)       -179.0522         calculate D2E/DX2 analytically  !
 ! D55   D(21,15,22,23)       -143.316          calculate D2E/DX2 analytically  !
 ! D56   D(21,15,22,27)         17.2018         calculate D2E/DX2 analytically  !
 ! D57   D(27,20,21,15)        -10.8634         calculate D2E/DX2 analytically  !
 ! D58   D(27,20,21,24)       -165.7194         calculate D2E/DX2 analytically  !
 ! D59   D(21,20,27,7)        -169.5905         calculate D2E/DX2 analytically  !
 ! D60   D(21,20,27,22)         19.1618         calculate D2E/DX2 analytically  !
 ! D61   D(21,20,27,28)         99.1091         calculate D2E/DX2 analytically  !
 ! D62   D(15,21,24,26)        -30.7559         calculate D2E/DX2 analytically  !
 ! D63   D(20,21,24,26)        111.2802         calculate D2E/DX2 analytically  !
 ! D64   D(15,22,27,20)        -17.3258         calculate D2E/DX2 analytically  !
 ! D65   D(15,22,27,28)       -115.6881         calculate D2E/DX2 analytically  !
 ! D66   D(19,22,27,20)         28.9325         calculate D2E/DX2 analytically  !
 ! D67   D(19,22,27,28)        -69.4297         calculate D2E/DX2 analytically  !
 ! D68   D(23,22,27,20)        135.8118         calculate D2E/DX2 analytically  !
 ! D69   D(23,22,27,28)         37.4495         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    161 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 15:58:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.522970    0.361060    2.629660
      2          6           0       -3.957040    0.838390    1.237810
      3          1           0       -3.185310   -0.696510    2.587540
      4          1           0       -4.379610    0.415390    3.334800
      5          1           0       -2.703950    0.998990    3.025860
      6          6           0       -2.850720    0.752120    0.197410
      7          8           0       -3.106600    1.064280   -0.954930
      8          8           0       -1.594750    0.336870    0.485150
      9          1           0       -1.299300    0.071560    1.365150
     10          7           0       -4.441220    2.217780    1.326360
     11          1           0       -4.790220    0.180070    0.902830
     12          1           0       -5.313310    2.716280    1.063810
     13          1           0       -5.079640    1.905010    2.179500
     14          1           0       -5.567490    5.442010   -1.623650
     15          6           0       -6.311550    4.376900   -2.300110
     16          1           0       -8.078990    5.630060   -2.876800
     17          1           0       -6.503620    6.373260   -3.308980
     18          6           0       -7.005230    5.413460   -3.061380
     19          1           0       -7.686140    3.881520   -1.889040
     20          8           0       -4.515650    2.866030   -2.487830
     21          6           0       -5.050410    3.842240   -3.188200
     22          7           0       -6.612720    3.409430   -0.982120
     23          1           0       -7.816050    3.249120   -0.676530
     24          8           0       -4.728960    3.626920   -4.567420
     25          1           0       -6.933020    4.720260   -3.926850
     26          1           0       -5.456980    3.340390   -5.405270
     27         29           0       -4.773280    2.335590   -0.853540
     28         17           0       -5.935220    0.904430   -1.241510
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.534114   0.000000
     3  H    1.110965   2.184778   0.000000
     4  H    1.110858   2.180564   1.794734   0.000000
     5  H    1.111181   2.189326   1.816192   1.801074   0.000000
     6  C    2.553564   1.521124   2.814818   3.506295   2.842994
     7  O    3.676570   2.362707   3.956725   4.521437   4.001635
     8  O    2.884015   2.529512   2.831572   3.985237   2.850252
     9  H    2.574394   2.769084   2.375122   3.672336   2.364556
    10  N    2.447281   1.464578   3.414816   2.699303   2.718797
    11  H    2.149563   1.113457   2.486438   2.477590   3.087136
    12  H    3.347277   2.322975   4.300846   3.365009   3.688832
    13  H    2.238224   1.812371   3.243900   2.010902   2.679758
    14  H    6.934462   5.654628   7.816030   7.159902   7.039761
    15  C    6.943038   5.530068   7.707269   7.153892   7.265742
    16  H    8.879233   7.541922   9.686723   8.914156   9.229261
    17  H    8.960930   7.602181   9.785795   9.173192   9.135123
    18  C    8.369039   6.978951   9.156081   8.531454   8.662739
    19  H    7.081262   5.739688   7.826596   7.087715   7.568847
    20  O    5.783510   4.278290   6.341993   6.318794   6.096628
    21  C    6.949761   5.459683   7.578788   7.398838   7.225267
    22  N    5.646598   4.311725   6.430269   5.708490   6.095294
    23  H    6.140221   4.936423   6.904050   5.994157   6.701070
    24  O    7.994887   6.486328   8.501080   8.537040   8.286410
    25  H    8.580145   7.113303   9.264125   8.819488   8.948355
    26  H    8.785039   7.255366   9.238077   9.279287   9.173074
    27  Cu   4.194607   2.698444   4.853484   4.624320   4.595473
    28  Cl   4.593491   3.172473   4.978618   4.858158   5.353550
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220986   0.000000
     8  O    1.353768   2.211028   0.000000
     9  H    2.057591   3.103965   0.965443   0.000000
    10  N    2.439749   2.883757   3.513951   3.805184   0.000000
    11  H    2.141616   2.658510   3.226464   3.523072   2.110318
    12  H    3.266944   3.416721   4.452429   4.816391   1.038256
    13  H    3.197799   3.797942   4.180232   4.279682   1.110519
    14  H    5.717706   5.066329   6.803834   7.482787   4.512948
    15  C    5.599463   4.801527   6.806447   7.555973   4.616407
    16  H    7.783307   7.018874   9.020307   9.739366   6.522544
    17  H    7.565426   6.728043   8.656237   9.415087   6.558040
    18  C    7.043277   6.209011   8.223317   8.982633   6.003231
    19  H    6.125986   5.457251   7.436824   8.117714   4.861721
    20  O    3.801463   2.753454   4.875133   5.744513   3.869601
    21  C    5.084273   4.059920   6.141881   7.001561   4.836449
    22  N    4.754496   4.218216   6.064118   6.699514   3.385930
    23  H    5.626125   5.199034   6.966726   7.532156   4.057673
    24  O    5.873318   4.716912   6.795305   7.720009   6.066722
    25  H    7.029995   6.069595   8.196156   9.019672   6.329904
    26  H    6.699385   5.523630   7.657349   8.591283   6.899773
    27  Cu   2.703352   2.098650   3.986229   4.702867   2.208191
    28  Cl   3.407026   2.847590   4.705652   5.383317   3.248212
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.594590   0.000000
    13  H    2.165426   1.399116   0.000000
    14  H    5.888570   3.836229   5.216543   0.000000
    15  C    5.494238   3.882023   5.262580   1.464815   0.000000
    16  H    7.402973   5.627389   6.959761   2.813073   2.242058
    17  H    7.683143   5.823370   7.219168   2.141005   2.245031
    18  C    6.928896   5.211004   6.594235   2.033465   1.461226
    19  H    5.466409   3.963260   5.220484   2.644662   1.517853
    20  O    4.334322   3.643190   4.798501   2.913563   2.354405
    21  C    5.496882   4.406415   5.706656   2.296618   1.632495
    22  N    4.159725   2.520864   3.822232   2.373910   1.662468
    23  H    4.590108   3.094577   4.177497   3.280522   2.484234
    24  O    6.465923   5.734238   6.972007   3.558576   2.864918
    25  H    6.966400   5.616590   6.974823   2.773144   1.774938
    26  H    7.086912   6.500704   7.728612   4.327779   3.383292
    27  Cu   2.780538   2.028001   3.078731   3.297527   2.936969
    28  Cl   2.536517   2.997344   3.665581   4.568467   3.649699
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.794691   0.000000
    18  C    1.110831   1.110916   0.000000
    19  H    2.046312   3.102153   2.045693   0.000000
    20  O    4.526428   4.114240   3.607820   3.382569   0.000000
    21  C    3.530661   2.921039   2.511202   2.938781   1.315094
    22  N    3.266643   3.769678   2.914365   1.482432   2.638209
    23  H    3.252568   4.290981   3.321040   1.373676   3.784205
    24  O    4.253642   3.503637   3.262099   3.997931   2.224668
    25  H    1.800996   1.816193   1.111206   2.328807   3.369366
    26  H    4.302405   3.832517   3.491206   4.198315   3.102028
    27  Cu   5.086731   5.032498   4.396526   3.456431   1.737424
    28  Cl   5.440726   5.874148   4.978775   3.513984   2.723301
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.737686   0.000000
    23  H    3.782729   1.251834   0.000000
    24  O    1.432460   4.055888   4.981153   0.000000
    25  H    2.204709   3.239182   3.675401   2.542362   0.000000
    26  H    2.309232   4.572172   5.285312   1.146344   2.503689
    27  Cu   2.792388   2.133824   3.181873   3.932226   4.449310
    28  Cl   3.633623   2.607933   3.058479   4.464156   4.771500
                   26         27         28
    26  H    0.000000
    27  Cu   4.711190   0.000000
    28  Cl   4.847630   1.883838   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.084057   -1.054516   -0.314206
      2          6           0       -2.661039   -0.566671   -0.013315
      3          1           0       -4.809531   -0.583328    0.382868
      4          1           0       -4.146371   -2.154886   -0.175250
      5          1           0       -4.366572   -0.818701   -1.362681
      6          6           0       -2.500762    0.941004   -0.135975
      7          8           0       -1.416916    1.436904    0.128913
      8          8           0       -3.506012    1.763670   -0.517264
      9          1           0       -4.394573    1.464150   -0.747108
     10          7           0       -1.717905   -1.235399   -0.912364
     11          1           0       -2.425622   -0.848735    1.037782
     12          1           0       -0.857540   -1.804599   -0.795069
     13          1           0       -2.189552   -2.202078   -0.636077
     14          1           0        2.648479   -0.759143   -1.948978
     15          6           0        2.846418   -0.680513   -0.499730
     16          1           0        4.758571   -1.849764   -0.441850
     17          1           0        4.759177   -0.537753   -1.666409
     18          6           0        4.272944   -0.894167   -0.733305
     19          1           0        2.909535   -1.875209    0.434399
     20          8           0        1.299027    1.049805   -0.106280
     21          6           0        2.577132    0.925883   -0.390116
     22          7           0        1.530678   -1.576828   -0.020932
     23          1           0        1.778351   -2.637683    0.595779
     24          8           0        3.253986    2.093034    0.091099
     25          1           0        4.439774   -0.155830    0.080209
     26          1           0        3.997366    2.145230    0.962171
     27         29           0       -0.005238   -0.098035   -0.106586
     28         17           0       -0.022559   -0.448618    1.744261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0692818      0.3167131      0.2854907
 Leave Link  202 at Wed Jul 14 15:58:45 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1610.6215764871 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2112
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.91D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     114
 GePol: Fraction of low-weight points (<1% of avg)   =       5.40%
 GePol: Cavity surface area                          =    289.090 Ang**2
 GePol: Cavity volume                                =    304.916 Ang**3
 Leave Link  301 at Wed Jul 14 15:58:45 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.11D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  2.61D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 15:58:46 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 15:58:46 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.59934060097    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jul 14 15:58:48 2021, MaxMem=  4294967296 cpu:        31.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13381632.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    130.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1698    153.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    140.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.47D-11 for   1746   1724.
 E= -2740.36479725371    
 DIIS: error= 9.16D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2740.36479725371     IErMin= 1 ErrMin= 9.16D-02
 ErrMax= 9.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D+01 BMatP= 5.01D+01
 IDIUse=3 WtCom= 8.42D-02 WtEn= 9.16D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.927 Goal=   None    Shift=    0.000
 Gap=    -0.263 Goal=   None    Shift=    0.000
 GapD=   -0.263 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=6.01D+00 MaxDP=1.07D+03              OVMax= 9.24D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.58D-01    CP:  3.00D+00
 E= -2742.32873081909     Delta-E=       -1.963933565376 Rises=F Damp=T
 DIIS: error= 5.63D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2742.32873081909     IErMin= 2 ErrMin= 5.63D-02
 ErrMax= 5.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D+01 BMatP= 5.01D+01
 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01
 Coeff-Com: -0.158D+01 0.258D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.693D+00 0.169D+01
 Gap=     0.008 Goal=   None    Shift=    0.000
 Gap=     0.012 Goal=   None    Shift=    0.000
 RMSDP=4.31D-01 MaxDP=7.04D+01 DE=-1.96D+00 OVMax= 9.31D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.14D-01    CP:  2.85D+00  2.35D-01
 E= -2742.63801161584     Delta-E=       -0.309280796753 Rises=F Damp=F
 DIIS: error= 1.10D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2742.63801161584     IErMin= 2 ErrMin= 5.63D-02
 ErrMax= 1.10D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D+01 BMatP= 1.96D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.416D+00 0.154D-01 0.569D+00
 Coeff:      0.416D+00 0.154D-01 0.569D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=4.57D-01 MaxDP=7.98D+01 DE=-3.09D-01 OVMax= 2.39D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.63D-02    CP:  6.32D-01  1.46D-02  9.11D-02
 E= -2746.61032691954     Delta-E=       -3.972315303701 Rises=F Damp=F
 DIIS: error= 1.01D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.61032691954     IErMin= 4 ErrMin= 1.01D-02
 ErrMax= 1.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 1.96D+01
 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
 Coeff-Com: -0.681D-01 0.228D+00-0.163D-01 0.857D+00
 Coeff-En:   0.534D-01 0.000D+00 0.000D+00 0.947D+00
 Coeff:     -0.558D-01 0.205D+00-0.147D-01 0.866D+00
 Gap=     0.126 Goal=   None    Shift=    0.000
 Gap=     0.057 Goal=   None    Shift=    0.000
 RMSDP=3.07D-02 MaxDP=3.42D+00 DE=-3.97D+00 OVMax= 3.02D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.28D-02    CP:  6.38D-01  1.97D-02  1.07D-03  8.11D-01
 E= -2746.63976847156     Delta-E=       -0.029441552014 Rises=F Damp=F
 DIIS: error= 1.30D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.63976847156     IErMin= 4 ErrMin= 1.01D-02
 ErrMax= 1.30D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D+00 BMatP= 1.06D+00
 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01
 Coeff-Com: -0.183D+00 0.301D+00-0.385D-01 0.463D+00 0.458D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.470D+00 0.530D+00
 Coeff:     -0.159D+00 0.262D+00-0.335D-01 0.464D+00 0.467D+00
 Gap=     0.164 Goal=   None    Shift=    0.000
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=1.31D-02 MaxDP=1.58D+00 DE=-2.94D-02 OVMax= 2.23D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.34D-03    CP:  6.47D-01  1.14D-02  2.68D-02  8.29D-01  6.35D-01
 E= -2746.83965659739     Delta-E=       -0.199888125831 Rises=F Damp=F
 DIIS: error= 6.72D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.83965659739     IErMin= 6 ErrMin= 6.72D-03
 ErrMax= 6.72D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 1.00D+00
 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.72D-02
 Coeff-Com: -0.987D-01 0.167D+00-0.450D-01 0.221D+00 0.271D+00 0.484D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.921D-01 0.156D+00-0.419D-01 0.206D+00 0.253D+00 0.518D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 Gap=     0.134 Goal=   None    Shift=    0.000
 RMSDP=5.17D-03 MaxDP=6.12D-01 DE=-2.00D-01 OVMax= 3.89D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.94D-03    CP:  6.48D-01  1.40D-02  1.21D-02  8.31D-01  7.44D-01
                    CP:  8.98D-01
 E= -2746.85815490443     Delta-E=       -0.018498307043 Rises=F Damp=F
 DIIS: error= 3.92D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.85815490443     IErMin= 7 ErrMin= 3.92D-03
 ErrMax= 3.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-02 BMatP= 2.16D-01
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
 Coeff-Com: -0.522D-01 0.973D-01-0.333D-01 0.209D-01 0.622D-01 0.117D+00
 Coeff-Com:  0.788D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.502D-01 0.935D-01-0.320D-01 0.201D-01 0.598D-01 0.112D+00
 Coeff:      0.796D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.143 Goal=   None    Shift=    0.000
 RMSDP=3.61D-03 MaxDP=8.44D-01 DE=-1.85D-02 OVMax= 5.15D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.67D-03    CP:  6.64D-01  1.42D-02  1.20D-02  8.30D-01  7.56D-01
                    CP:  1.04D+00  1.23D+00
 E= -2746.86264444177     Delta-E=       -0.004489537337 Rises=F Damp=F
 DIIS: error= 3.08D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.86264444177     IErMin= 8 ErrMin= 3.08D-03
 ErrMax= 3.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-02 BMatP= 6.93D-02
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02
 Coeff-Com: -0.164D-01 0.362D-01-0.140D-01-0.166D-01 0.372D-02-0.360D+00
 Coeff-Com:  0.676D-01 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.159D-01 0.351D-01-0.135D-01-0.161D-01 0.361D-02-0.349D+00
 Coeff:      0.655D-01 0.129D+01
 Gap=     0.210 Goal=   None    Shift=    0.000
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=5.27D-03 MaxDP=1.21D+00 DE=-4.49D-03 OVMax= 1.10D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  6.81D-01  1.59D-02  4.80D-03  8.16D-01  8.51D-01
                    CP:  1.12D+00  1.94D+00  2.28D+00
 E= -2746.87152557695     Delta-E=       -0.008881135184 Rises=F Damp=F
 DIIS: error= 5.65D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.87152557695     IErMin= 9 ErrMin= 5.65D-04
 ErrMax= 5.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 4.62D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Coeff-Com: -0.894D-02 0.134D-01 0.129D-02 0.158D-01 0.184D-01-0.142D+00
 Coeff-Com: -0.181D+00 0.393D+00 0.890D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.889D-02 0.133D-01 0.128D-02 0.157D-01 0.183D-01-0.141D+00
 Coeff:     -0.180D+00 0.390D+00 0.891D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.148 Goal=   None    Shift=    0.000
 RMSDP=2.36D-03 MaxDP=3.83D-01 DE=-8.88D-03 OVMax= 9.12D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  6.79D-01  1.62D-02  7.50D-03  8.18D-01  8.54D-01
                    CP:  1.10D+00  2.12D+00  3.00D+00  1.86D+00
 E= -2746.87467325897     Delta-E=       -0.003147682017 Rises=F Damp=F
 DIIS: error= 1.07D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.87467325897     IErMin= 9 ErrMin= 5.65D-04
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Coeff-Com: -0.924D-02 0.135D-01 0.753D-03 0.196D-01 0.174D-01-0.647D-01
 Coeff-Com: -0.669D-01 0.206D+00 0.544D+00 0.340D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.919D-02 0.134D-01 0.749D-03 0.194D-01 0.173D-01-0.644D-01
 Coeff:     -0.665D-01 0.204D+00 0.541D+00 0.344D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=2.16D-01 DE=-3.15D-03 OVMax= 1.77D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  6.75D-01  1.61D-02  9.62D-03  8.22D-01  8.40D-01
                    CP:  1.08D+00  2.09D+00  3.00D+00  2.06D+00  1.40D+00
 E= -2746.87561450018     Delta-E=       -0.000941241212 Rises=F Damp=F
 DIIS: error= 9.05D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.87561450018     IErMin= 9 ErrMin= 5.65D-04
 ErrMax= 9.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Coeff-Com: -0.906D-02 0.132D-01 0.708D-03 0.194D-01 0.163D-01-0.587D-01
 Coeff-Com: -0.538D-01 0.190D+00 0.478D+00 0.211D+00 0.192D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.901D-02 0.131D-01 0.704D-03 0.193D-01 0.163D-01-0.584D-01
 Coeff:     -0.535D-01 0.189D+00 0.476D+00 0.210D+00 0.197D+00
 Gap=     0.219 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=3.51D-04 MaxDP=7.16D-02 DE=-9.41D-04 OVMax= 8.73D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.94D-05    CP:  6.74D-01  1.61D-02  1.03D-02  8.23D-01  8.36D-01
                    CP:  1.08D+00  2.09D+00  3.00D+00  2.15D+00  1.56D+00
                    CP:  1.34D+00
 E= -2746.87596898238     Delta-E=       -0.000354482198 Rises=F Damp=F
 DIIS: error= 9.10D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.87596898238     IErMin= 9 ErrMin= 5.65D-04
 ErrMax= 9.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Large coefficients: NSaved= 12 BigCof=   26.63 CofMax=   10.00 Det=-3.05D-07
 Inversion failed.  Reducing to 11 matrices.
 Large coefficients: NSaved= 11 BigCof=   26.91 CofMax=   10.00 Det=-3.05D-07
 Inversion failed.  Reducing to 10 matrices.
 Large coefficients: NSaved= 10 BigCof=   26.77 CofMax=   10.00 Det=-3.06D-07
 Inversion failed.  Reducing to  9 matrices.
 Large coefficients: NSaved=  9 BigCof=   26.92 CofMax=   10.00 Det=-3.07D-07
 Inversion failed.  Reducing to  8 matrices.
 Large coefficients: NSaved=  8 BigCof=   26.77 CofMax=   10.00 Det=-3.08D-07
 Inversion failed.  Reducing to  7 matrices.
 Large coefficients: NSaved=  7 BigCof=   26.71 CofMax=   10.00 Det=-3.90D-07
 Inversion failed.  Reducing to  6 matrices.
 Large coefficients: NSaved=  6 BigCof=   28.36 CofMax=   10.00 Det=-4.09D-07
 Inversion failed.  Reducing to  5 matrices.
 Large coefficients: NSaved=  5 BigCof=   29.41 CofMax=   10.00 Det=-4.10D-07
 Inversion failed.  Reducing to  4 matrices.
 Large coefficients: NSaved=  4 BigCof=   31.53 CofMax=   10.00 Det=-4.12D-07
 Inversion failed.  Reducing to  3 matrices.
 Coeff-Com: -0.314D+01-0.288D+01 0.702D+01
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.312D+01-0.286D+01 0.698D+01
 Gap=     0.240 Goal=   None    Shift=    0.000
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=8.84D-03 MaxDP=1.67D+00 DE=-3.54D-04 OVMax= 1.80D-01

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.07D-03    CP:  6.46D-01  1.47D-02  3.08D-02  8.45D-01  7.06D-01
                    CP:  1.02D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2746.88387126264     Delta-E=       -0.007902280258 Rises=F Damp=F
 DIIS: error= 5.91D-04 at cycle  13 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.88387126264     IErMin= 4 ErrMin= 5.91D-04
 ErrMax= 5.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 4.13D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Large coefficients: NSaved=  4 BigCof=   22.00 CofMax=   10.00 Det=-4.13D-07
 Inversion failed.  Reducing to  3 matrices.
 Large coefficients: NSaved=  3 BigCof=   30.63 CofMax=   10.00 Det=-1.17D-06
 Inversion failed.  Reducing to  2 matrices.
 Coeff-Com:  0.303D+00 0.697D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.301D+00 0.699D+00
 Gap=     0.227 Goal=   None    Shift=    0.000
 Gap=     0.160 Goal=   None    Shift=    0.000
 RMSDP=5.61D-04 MaxDP=8.17D-02 DE=-7.90D-03 OVMax= 2.17D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.82D-04    CP:  6.47D-01  1.48D-02  3.07D-02  8.45D-01  7.10D-01
                    CP:  1.00D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.11D+00
 E= -2746.88467229153     Delta-E=       -0.000801028894 Rises=F Damp=F
 DIIS: error= 6.05D-04 at cycle  14 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.88467229153     IErMin= 2 ErrMin= 5.91D-04
 ErrMax= 6.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 2.49D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Coeff-Com: -0.206D+00 0.581D+00 0.625D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.205D+00 0.578D+00 0.627D+00
 Gap=     0.225 Goal=   None    Shift=    0.000
 Gap=     0.168 Goal=   None    Shift=    0.000
 RMSDP=3.72D-03 MaxDP=5.38D-01 DE=-8.01D-04 OVMax= 1.01D-01

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.96D-04    CP:  6.38D-01  1.40D-02  4.01D-02  8.49D-01  6.38D-01
                    CP:  9.75D-01  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.75D+00  9.55D-01
 E= -2746.88844525667     Delta-E=       -0.003772965135 Rises=F Damp=F
 DIIS: error= 8.20D-04 at cycle  15 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.88844525667     IErMin= 2 ErrMin= 5.91D-04
 ErrMax= 8.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 2.49D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Coeff-Com: -0.984D+00 0.461D+00 0.539D+00 0.984D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.979D+00 0.459D+00 0.536D+00 0.984D+00
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=9.15D-03 MaxDP=1.10D+00 DE=-3.77D-03 OVMax= 1.66D-01

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.28D-03    CP:  6.21D-01  1.17D-02  6.67D-02  8.69D-01  4.45D-01
                    CP:  9.68D-01  1.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  8.70D-01  2.91D+00
 E= -2746.89251866232     Delta-E=       -0.004073405650 Rises=F Damp=F
 DIIS: error= 5.03D-04 at cycle  16 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.89251866232     IErMin= 5 ErrMin= 5.03D-04
 ErrMax= 5.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 2.49D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03
 Coeff-Com:  0.563D+00 0.476D-01 0.282D-02-0.208D+00 0.594D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.560D+00 0.474D-01 0.280D-02-0.207D+00 0.596D+00
 Gap=     0.230 Goal=   None    Shift=    0.000
 Gap=     0.162 Goal=   None    Shift=    0.000
 RMSDP=9.45D-03 MaxDP=1.16D+00 DE=-4.07D-03 OVMax= 1.57D-01

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.00D-04    CP:  6.37D-01  1.39D-02  3.91D-02  8.44D-01  6.42D-01
                    CP:  9.35D-01  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.60D+00  1.09D+00  1.22D+00
                    CP: -8.08D-02
 E= -2746.88791789354     Delta-E=        0.004600768772 Rises=F Damp=F
 DIIS: error= 1.18D-03 at cycle  17 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2746.89251866232     IErMin= 5 ErrMin= 5.03D-04
 ErrMax= 1.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-03 BMatP= 2.20D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.745D+00-0.170D+00-0.250D+00-0.908D+00 0.100D+01 0.578D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.745D+00-0.170D+00-0.250D+00-0.908D+00 0.100D+01 0.578D+00
 Gap=     0.220 Goal=   None    Shift=    0.000
 Gap=     0.155 Goal=   None    Shift=    0.000
 RMSDP=2.66D-03 MaxDP=3.60D-01 DE= 4.60D-03 OVMax= 6.88D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.39D-04    CP:  6.29D-01  1.32D-02  4.55D-02  8.47D-01  5.92D-01
                    CP:  8.87D-01  1.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.90D+00  1.49D+00  2.00D+00
                    CP:  4.19D-02  1.61D+00
 E= -2746.89020878819     Delta-E=       -0.002290894649 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle  18 NSaved=   7.
 NSaved= 7 IEnMin= 5 EnMin= -2746.89251866232     IErMin= 5 ErrMin= 5.03D-04
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-03 BMatP= 2.20D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03
 Coeff-Com:  0.452D+00-0.735D-02-0.820D-01-0.120D+01 0.944D+00-0.247D+00
 Coeff-Com:  0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.450D+00-0.731D-02-0.816D-01-0.119D+01 0.939D+00-0.246D+00
 Coeff:      0.114D+01
 Gap=     0.212 Goal=   None    Shift=    0.000
 Gap=     0.169 Goal=   None    Shift=    0.000
 RMSDP=4.68D-03 MaxDP=5.35D-01 DE=-2.29D-03 OVMax= 9.47D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.66D-04    CP:  6.18D-01  1.17D-02  5.83D-02  8.53D-01  4.89D-01
                    CP:  8.73D-01  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00  1.41D+00  3.00D+00
                    CP:  5.49D-01  2.06D+00  1.60D+00
 E= -2746.89294998110     Delta-E=       -0.002741192911 Rises=F Damp=F
 DIIS: error= 6.35D-04 at cycle  19 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.89294998110     IErMin= 5 ErrMin= 5.03D-04
 ErrMax= 6.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 2.20D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03
 Coeff-Com:  0.372D+00-0.177D-01-0.637D-01-0.731D+00 0.543D+00-0.235D+00
 Coeff-Com:  0.181D+00 0.950D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.370D+00-0.176D-01-0.634D-01-0.727D+00 0.540D+00-0.233D+00
 Coeff:      0.181D+00 0.950D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.175 Goal=   None    Shift=    0.000
 RMSDP=1.41D-03 MaxDP=1.73D-01 DE=-2.74D-03 OVMax= 3.22D-02

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.94D-04    CP:  6.15D-01  1.13D-02  6.19D-02  8.54D-01  4.57D-01
                    CP:  8.63D-01  1.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00  1.41D+00  3.00D+00
                    CP:  7.41D-01  2.33D+00  2.05D+00  2.04D+00
 E= -2746.89352284193     Delta-E=       -0.000572860827 Rises=F Damp=F
 DIIS: error= 4.77D-04 at cycle  20 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.89352284193     IErMin= 9 ErrMin= 4.77D-04
 ErrMax= 4.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 2.20D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03
 Coeff-Com:  0.375D+00-0.919D-01-0.115D+00-0.652D-01 0.142D+00 0.258D+00
 Coeff-Com: -0.101D+01 0.456D-01 0.146D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.373D+00-0.915D-01-0.114D+00-0.649D-01 0.142D+00 0.257D+00
 Coeff:     -0.100D+01 0.454D-01 0.146D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.172 Goal=   None    Shift=    0.000
 RMSDP=4.29D-04 MaxDP=5.01D-02 DE=-5.73D-04 OVMax= 9.24D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.89350214032     Delta-E=        0.000020701610 Rises=F Damp=F
 DIIS: error= 6.23D-04 at cycle  21 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2746.89352284193     IErMin= 9 ErrMin= 4.77D-04
 ErrMax= 6.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 1.27D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.385D+00-0.105D+00-0.127D+00-0.899D-01 0.238D+00 0.391D+00
 Coeff-Com: -0.103D+01-0.704D+00 0.113D+01 0.912D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.385D+00-0.105D+00-0.127D+00-0.899D-01 0.238D+00 0.391D+00
 Coeff:     -0.103D+01-0.704D+00 0.113D+01 0.912D+00
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.171 Goal=   None    Shift=    0.000
 RMSDP=2.85D-04 MaxDP=3.00D-02 DE= 2.07D-05 OVMax= 1.00D-02

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.85D-04    CP:  1.00D+00
 E= -2746.89362291091     Delta-E=       -0.000120770591 Rises=F Damp=F
 DIIS: error= 6.65D-04 at cycle  22 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.89362291091     IErMin= 9 ErrMin= 4.77D-04
 ErrMax= 6.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 1.27D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03
 Coeff-Com:  0.361D+00-0.745D-01-0.102D+00-0.288D+00 0.385D+00 0.253D+00
 Coeff-Com: -0.693D+00-0.610D+00 0.557D+00 0.477D+00 0.735D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.359D+00-0.742D-01-0.101D+00-0.286D+00 0.383D+00 0.252D+00
 Coeff:     -0.690D+00-0.607D+00 0.554D+00 0.474D+00 0.736D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=6.47D-04 MaxDP=7.78D-02 DE=-1.21D-04 OVMax= 1.34D-02

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.42D-04    CP:  9.99D-01  2.63D+00
 E= -2746.89389349816     Delta-E=       -0.000270587245 Rises=F Damp=F
 DIIS: error= 5.67D-04 at cycle  23 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.89389349816     IErMin= 9 ErrMin= 4.77D-04
 ErrMax= 5.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.27D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03
 Coeff-Com:  0.254D+00-0.495D-01-0.739D-01-0.214D+00 0.243D+00 0.853D-01
 Coeff-Com: -0.298D+00 0.338D-01 0.483D+00-0.679D+00-0.171D+01 0.293D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.253D+00-0.492D-01-0.736D-01-0.213D+00 0.242D+00 0.849D-01
 Coeff:     -0.296D+00 0.337D-01 0.481D+00-0.676D+00-0.170D+01 0.292D+01
 Gap=     0.205 Goal=   None    Shift=    0.000
 Gap=     0.177 Goal=   None    Shift=    0.000
 RMSDP=1.05D-03 MaxDP=1.25D-01 DE=-2.71D-04 OVMax= 1.99D-02

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.95D-04    CP:  9.98D-01  3.00D+00  2.53D+00
 E= -2746.89427108534     Delta-E=       -0.000377587187 Rises=F Damp=F
 DIIS: error= 4.09D-04 at cycle  24 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.89427108534     IErMin=13 ErrMin= 4.09D-04
 ErrMax= 4.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-04 BMatP= 1.27D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03
 Coeff-Com:  0.139D+00-0.299D-01-0.485D-01-0.230D-01-0.218D-02 0.401D-01
 Coeff-Com: -0.198D+00 0.368D+00 0.648D+00-0.694D+00-0.285D+01 0.249D+01
 Coeff-Com:  0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.138D+00-0.297D-01-0.483D-01-0.229D-01-0.218D-02 0.400D-01
 Coeff:     -0.198D+00 0.366D+00 0.646D+00-0.691D+00-0.284D+01 0.248D+01
 Coeff:      0.116D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.181 Goal=   None    Shift=    0.000
 RMSDP=9.60D-04 MaxDP=1.17D-01 DE=-3.78D-04 OVMax= 1.62D-02

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.31D-04    CP:  9.98D-01  3.00D+00  3.00D+00  2.03D+00
 E= -2746.89450591170     Delta-E=       -0.000234826355 Rises=F Damp=F
 DIIS: error= 2.56D-04 at cycle  25 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.89450591170     IErMin=14 ErrMin= 2.56D-04
 ErrMax= 2.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 9.01D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
 Coeff-Com:  0.106D+00-0.265D-01-0.302D-01 0.505D-01-0.621D-01 0.146D+00
 Coeff-Com: -0.398D+00 0.920D-03 0.569D+00 0.327D+00-0.730D+00-0.501D+00
 Coeff-Com:  0.281D+00 0.127D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.105D+00-0.264D-01-0.301D-01 0.504D-01-0.620D-01 0.146D+00
 Coeff:     -0.397D+00 0.918D-03 0.568D+00 0.327D+00-0.728D+00-0.500D+00
 Coeff:      0.281D+00 0.127D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.181 Goal=   None    Shift=    0.000
 RMSDP=2.30D-04 MaxDP=1.80D-02 DE=-2.35D-04 OVMax= 9.32D-03

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.07D-05    CP:  9.97D-01  3.00D+00  3.00D+00  2.32D+00  1.18D+00
 E= -2746.89455621970     Delta-E=       -0.000050308001 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle  26 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.89455621970     IErMin=15 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 3.45D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com:  0.555D-01-0.259D-01-0.171D-01 0.109D+00-0.587D-01 0.150D+00
 Coeff-Com: -0.449D+00-0.231D+00 0.445D+00 0.700D+00 0.502D+00-0.151D+01
 Coeff-Com: -0.621D+00 0.846D+00 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.553D-01-0.258D-01-0.170D-01 0.109D+00-0.585D-01 0.150D+00
 Coeff:     -0.448D+00-0.230D+00 0.444D+00 0.698D+00 0.501D+00-0.150D+01
 Coeff:     -0.619D+00 0.844D+00 0.110D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 Gap=     0.184 Goal=   None    Shift=    0.000
 RMSDP=6.04D-04 MaxDP=7.21D-02 DE=-5.03D-05 OVMax= 1.11D-02

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.27D-05    CP:  9.97D-01  3.00D+00  3.00D+00  2.92D+00  2.15D+00
                    CP:  1.68D+00
 E= -2746.89463784646     Delta-E=       -0.000081626759 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.89463784646     IErMin=16 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-05 BMatP= 2.86D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.772D-01-0.210D-01-0.248D-01 0.770D-02 0.211D-01 0.808D-01
 Coeff-Com: -0.225D+00-0.175D+00 0.222D+00 0.271D+00 0.188D+00-0.287D+00
 Coeff-Com: -0.343D+00-0.953D-01-0.118D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.771D-01-0.210D-01-0.248D-01 0.769D-02 0.211D-01 0.807D-01
 Coeff:     -0.224D+00-0.175D+00 0.221D+00 0.270D+00 0.188D+00-0.287D+00
 Coeff:     -0.343D+00-0.951D-01-0.118D+00 0.142D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.09D-02 DE=-8.16D-05 OVMax= 7.02D-03

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.84D-05    CP:  9.96D-01  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  2.79D+00  1.44D+00
 E= -2746.89464347619     Delta-E=       -0.000005629726 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle  28 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.89464347619     IErMin=16 ErrMin= 1.29D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 9.09D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.719D-01-0.199D-01-0.288D-01 0.447D-02 0.998D-02 0.482D-01
 Coeff-Com: -0.142D+00-0.133D-01 0.242D+00-0.228D-01-0.560D+00 0.508D+00
 Coeff-Com:  0.126D+00-0.220D+00-0.932D+00 0.102D+01 0.913D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.718D-01-0.199D-01-0.287D-01 0.446D-02 0.997D-02 0.481D-01
 Coeff:     -0.142D+00-0.133D-01 0.241D+00-0.228D-01-0.560D+00 0.507D+00
 Coeff:      0.126D+00-0.219D+00-0.931D+00 0.102D+01 0.913D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.34D-02 DE=-5.63D-06 OVMax= 7.03D-03

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.59D-04    CP:  9.96D-01  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  3.00D+00  1.95D+00  1.94D+00
 E= -2746.89466030232     Delta-E=       -0.000016826134 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle  29 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.89466030232     IErMin=16 ErrMin= 1.29D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 9.09D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.556D-01-0.189D-01-0.216D-01 0.402D-01-0.229D-01 0.717D-01
 Coeff-Com: -0.216D+00-0.847D-02 0.334D+00 0.871D-01-0.522D+00 0.151D+00
 Coeff-Com:  0.686D-01 0.195D+00-0.424D+00 0.800D-01-0.376D+00 0.153D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.555D-01-0.189D-01-0.216D-01 0.401D-01-0.229D-01 0.716D-01
 Coeff:     -0.216D+00-0.846D-02 0.334D+00 0.870D-01-0.521D+00 0.150D+00
 Coeff:      0.685D-01 0.194D+00-0.423D+00 0.799D-01-0.375D+00 0.153D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 Gap=     0.184 Goal=   None    Shift=    0.000
 RMSDP=2.12D-04 MaxDP=2.53D-02 DE=-1.68D-05 OVMax= 6.07D-03

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.96D-01  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  3.00D+00  2.36D+00  3.00D+00  1.95D+00
 E= -2746.89467261622     Delta-E=       -0.000012313904 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle  30 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.89467261622     IErMin=19 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 9.09D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.314D-01-0.119D-01-0.918D-02 0.125D-01 0.930D-02 0.439D-01
 Coeff-Com: -0.129D+00-0.118D+00 0.133D+00 0.213D+00 0.199D+00-0.431D+00
 Coeff-Com: -0.200D+00 0.243D+00 0.330D+00 0.375D+00-0.103D+01-0.799D+00
 Coeff-Com:  0.214D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.314D-01-0.119D-01-0.917D-02 0.125D-01 0.929D-02 0.439D-01
 Coeff:     -0.129D+00-0.118D+00 0.133D+00 0.213D+00 0.199D+00-0.431D+00
 Coeff:     -0.200D+00 0.242D+00 0.329D+00 0.375D+00-0.103D+01-0.799D+00
 Coeff:      0.214D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.185 Goal=   None    Shift=    0.000
 RMSDP=2.42D-04 MaxDP=3.08D-02 DE=-1.23D-05 OVMax= 3.30D-03

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  7.47D-05    CP:  9.96D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00  3.00D+00  2.85D+00  2.41D+00
 E= -2746.89468396216     Delta-E=       -0.000011345935 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468396216     IErMin=20 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 6.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-01-0.617D-02-0.554D-02-0.229D-02 0.193D-01 0.161D-01
 Coeff-Com: -0.308D-01-0.988D-01 0.342D-02 0.117D+00 0.235D+00-0.263D+00
 Coeff-Com: -0.746D-01 0.303D-01 0.948D-01 0.512D+00-0.173D+00-0.129D+01
 Coeff-Com:  0.722D+00 0.118D+01
 Coeff:      0.136D-01-0.617D-02-0.554D-02-0.229D-02 0.193D-01 0.161D-01
 Coeff:     -0.308D-01-0.988D-01 0.342D-02 0.117D+00 0.235D+00-0.263D+00
 Coeff:     -0.746D-01 0.303D-01 0.948D-01 0.512D+00-0.173D+00-0.129D+01
 Coeff:      0.722D+00 0.118D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.186 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.53D-02 DE=-1.13D-05 OVMax= 1.13D-03

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  9.68D-05    CP:  9.96D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2746.89468768357     Delta-E=       -0.000003721410 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468768357     IErMin=20 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 1.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-03-0.168D-02 0.327D-02-0.929D-03 0.209D-02-0.537D-02
 Coeff-Com: -0.376D-03 0.132D-01 0.543D-02-0.216D-01-0.151D-01 0.552D-01
 Coeff-Com:  0.103D-01-0.120D+00 0.897D-02 0.203D+00 0.120D+00-0.627D+00
 Coeff-Com:  0.223D+00 0.115D+01
 Coeff:     -0.868D-03-0.168D-02 0.327D-02-0.929D-03 0.209D-02-0.537D-02
 Coeff:     -0.376D-03 0.132D-01 0.543D-02-0.216D-01-0.151D-01 0.552D-01
 Coeff:      0.103D-01-0.120D+00 0.897D-02 0.203D+00 0.120D+00-0.627D+00
 Coeff:      0.223D+00 0.115D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=9.37D-05 MaxDP=1.16D-02 DE=-3.72D-06 OVMax= 7.81D-04

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.83D+00
 E= -2746.89468859914     Delta-E=       -0.000000915573 Rises=F Damp=F
 DIIS: error= 5.30D-06 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468859914     IErMin=20 ErrMin= 5.30D-06
 ErrMax= 5.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03 0.273D-02-0.506D-02 0.632D-02-0.179D-01 0.107D-01
 Coeff-Com:  0.212D-01 0.550D-02-0.824D-02-0.229D-01 0.251D-02 0.479D-01
 Coeff-Com: -0.778D-02-0.229D+00-0.561D-02 0.611D+00-0.398D+00-0.405D+00
 Coeff-Com:  0.395D+00 0.995D+00
 Coeff:      0.132D-03 0.273D-02-0.506D-02 0.632D-02-0.179D-01 0.107D-01
 Coeff:      0.212D-01 0.550D-02-0.824D-02-0.229D-01 0.251D-02 0.479D-01
 Coeff:     -0.778D-02-0.229D+00-0.561D-02 0.611D+00-0.398D+00-0.405D+00
 Coeff:      0.395D+00 0.995D+00
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.186 Goal=   None    Shift=    0.000
 RMSDP=3.16D-05 MaxDP=4.60D-03 DE=-9.16D-07 OVMax= 8.47D-04

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.68D+00 -6.05D-02
 E= -2746.89468875334     Delta-E=       -0.000000154202 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468875334     IErMin=20 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 9.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-03-0.685D-03 0.404D-03 0.109D-02 0.349D-02-0.336D-02
 Coeff-Com: -0.140D-02 0.102D-02-0.595D-02-0.711D-02 0.233D-01 0.473D-01
 Coeff-Com: -0.830D-01-0.103D+00 0.969D-01 0.155D+00-0.161D+00-0.342D+00
 Coeff-Com:  0.246D+00 0.113D+01
 Coeff:     -0.236D-03-0.685D-03 0.404D-03 0.109D-02 0.349D-02-0.336D-02
 Coeff:     -0.140D-02 0.102D-02-0.595D-02-0.711D-02 0.233D-01 0.473D-01
 Coeff:     -0.830D-01-0.103D+00 0.969D-01 0.155D+00-0.161D+00-0.342D+00
 Coeff:      0.246D+00 0.113D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=4.64D-03 DE=-1.54D-07 OVMax= 2.32D-04

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  8.11D-06    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.70D+00 -1.45D-02  1.42D+00
 E= -2746.89468881269     Delta-E=       -0.000000059345 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468881269     IErMin=20 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.149D-03-0.121D-02-0.534D-02-0.548D-02 0.897D-02
 Coeff-Com:  0.286D-01-0.240D-01-0.213D-01-0.541D-02 0.447D-01 0.407D-01
 Coeff-Com: -0.326D-01-0.178D+00 0.149D+00 0.950D-01-0.152D+00-0.224D+00
 Coeff-Com:  0.230D+00 0.105D+01
 Coeff:      0.115D-02-0.149D-03-0.121D-02-0.534D-02-0.548D-02 0.897D-02
 Coeff:      0.286D-01-0.240D-01-0.213D-01-0.541D-02 0.447D-01 0.407D-01
 Coeff:     -0.326D-01-0.178D+00 0.149D+00 0.950D-01-0.152D+00-0.224D+00
 Coeff:      0.230D+00 0.105D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=9.49D-06 MaxDP=1.19D-03 DE=-5.93D-08 OVMax= 2.41D-04

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.82D+00  1.74D+00  2.47D-01  1.49D+00  1.64D+00
 E= -2746.89468883942     Delta-E=       -0.000000026736 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468883942     IErMin=20 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-03 0.800D-03-0.173D-02-0.174D-02-0.253D-02-0.173D-02
 Coeff-Com:  0.140D-01 0.255D-02-0.251D-01-0.254D-01 0.473D-01 0.717D-01
 Coeff-Com: -0.730D-01-0.787D-01 0.850D-01 0.123D+00-0.171D+00-0.335D+00
 Coeff-Com:  0.365D+00 0.101D+01
 Coeff:      0.542D-03 0.800D-03-0.173D-02-0.174D-02-0.253D-02-0.173D-02
 Coeff:      0.140D-01 0.255D-02-0.251D-01-0.254D-01 0.473D-01 0.717D-01
 Coeff:     -0.730D-01-0.787D-01 0.850D-01 0.123D+00-0.171D+00-0.335D+00
 Coeff:      0.365D+00 0.101D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=4.61D-06 MaxDP=7.91D-04 DE=-2.67D-08 OVMax= 1.15D-04

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.75D+00  3.54D-01  1.56D+00  1.94D+00
                    CP:  1.41D+00
 E= -2746.89468885188     Delta-E=       -0.000000012454 Rises=F Damp=F
 DIIS: error= 9.95D-07 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468885188     IErMin=20 ErrMin= 9.95D-07
 ErrMax= 9.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-03 0.241D-02 0.342D-02-0.372D-02-0.139D-01 0.114D-01
 Coeff-Com:  0.738D-02 0.530D-03-0.149D-01-0.105D-01 0.110D-01 0.500D-01
 Coeff-Com: -0.410D-01-0.309D-01 0.366D-01 0.867D-01-0.244D-01-0.544D+00
 Coeff-Com: -0.127D+00 0.160D+01
 Coeff:     -0.739D-03 0.241D-02 0.342D-02-0.372D-02-0.139D-01 0.114D-01
 Coeff:      0.738D-02 0.530D-03-0.149D-01-0.105D-01 0.110D-01 0.500D-01
 Coeff:     -0.410D-01-0.309D-01 0.366D-01 0.867D-01-0.244D-01-0.544D+00
 Coeff:     -0.127D+00 0.160D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=6.04D-06 MaxDP=7.16D-04 DE=-1.25D-08 OVMax= 1.60D-04

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  7.44D-07    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.79D+00  5.70D-01  1.54D+00  2.20D+00
                    CP:  2.09D+00  1.86D+00
 E= -2746.89468886130     Delta-E=       -0.000000009424 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886130     IErMin=20 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 3.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03 0.823D-03 0.107D-02-0.173D-02-0.329D-02 0.934D-03
 Coeff-Com:  0.124D-01 0.803D-02-0.246D-01-0.328D-01 0.464D-01 0.333D-01
 Coeff-Com: -0.523D-01-0.644D-01 0.105D+00 0.192D+00-0.310D+00-0.559D+00
 Coeff-Com:  0.403D+00 0.124D+01
 Coeff:     -0.133D-03 0.823D-03 0.107D-02-0.173D-02-0.329D-02 0.934D-03
 Coeff:      0.124D-01 0.803D-02-0.246D-01-0.328D-01 0.464D-01 0.333D-01
 Coeff:     -0.523D-01-0.644D-01 0.105D+00 0.192D+00-0.310D+00-0.559D+00
 Coeff:      0.403D+00 0.124D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=2.95D-06 MaxDP=6.81D-04 DE=-9.42D-09 OVMax= 7.16D-05

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  5.79D-07    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  1.79D+00  5.86D-01  1.59D+00  2.26D+00
                    CP:  2.18D+00  2.65D+00  1.55D+00
 E= -2746.89468886533     Delta-E=       -0.000000004026 Rises=F Damp=F
 DIIS: error= 3.23D-07 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886533     IErMin=20 ErrMin= 3.23D-07
 ErrMax= 3.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-02 0.192D-02 0.653D-02-0.972D-02-0.180D-02 0.435D-02
 Coeff-Com:  0.518D-02-0.110D-02-0.111D-01-0.252D-02 0.113D-01 0.503D-02
 Coeff-Com: -0.623D-02-0.160D-01-0.470D-01 0.228D+00 0.130D+00-0.591D+00
 Coeff-Com: -0.366D+00 0.166D+01
 Coeff:     -0.128D-02 0.192D-02 0.653D-02-0.972D-02-0.180D-02 0.435D-02
 Coeff:      0.518D-02-0.110D-02-0.111D-01-0.252D-02 0.113D-01 0.503D-02
 Coeff:     -0.623D-02-0.160D-01-0.470D-01 0.228D+00 0.130D+00-0.591D+00
 Coeff:     -0.366D+00 0.166D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=2.57D-06 MaxDP=5.71D-04 DE=-4.03D-09 OVMax= 6.00D-05

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  4.81D-07    CP:  9.97D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00  1.79D+00  6.43D-01  1.61D+00  2.36D+00
                    CP:  2.13D+00  3.00D+00  2.15D+00  1.85D+00
 E= -2746.89468886678     Delta-E=       -0.000000001457 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886678     IErMin=20 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 5.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-03 0.192D-03 0.127D-02-0.461D-03-0.427D-02-0.263D-02
 Coeff-Com:  0.108D-01 0.928D-02-0.205D-01-0.527D-02 0.199D-01 0.142D-01
 Coeff-Com: -0.363D-01-0.528D-01 0.143D+00 0.169D+00-0.308D+00-0.336D+00
 Coeff-Com:  0.365D+00 0.103D+01
 Coeff:     -0.187D-03 0.192D-03 0.127D-02-0.461D-03-0.427D-02-0.263D-02
 Coeff:      0.108D-01 0.928D-02-0.205D-01-0.527D-02 0.199D-01 0.142D-01
 Coeff:     -0.363D-01-0.528D-01 0.143D+00 0.169D+00-0.308D+00-0.336D+00
 Coeff:      0.365D+00 0.103D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=1.14D-04 DE=-1.46D-09 OVMax= 1.94D-05

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.89468886700     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886700     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-02 0.275D-02 0.422D-03-0.240D-02-0.254D-02 0.382D-02
 Coeff-Com:  0.700D-02-0.678D-02-0.592D-02 0.554D-02 0.709D-02-0.103D-01
 Coeff-Com: -0.571D-02-0.653D-02 0.346D-01 0.551D-01-0.413D-01-0.349D+00
 Coeff-Com:  0.265D+00 0.105D+01
 Coeff:     -0.174D-02 0.275D-02 0.422D-03-0.240D-02-0.254D-02 0.382D-02
 Coeff:      0.700D-02-0.678D-02-0.592D-02 0.554D-02 0.709D-02-0.103D-01
 Coeff:     -0.571D-02-0.653D-02 0.346D-01 0.551D-01-0.413D-01-0.349D+00
 Coeff:      0.265D+00 0.105D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=4.35D-07 MaxDP=8.35D-05 DE=-2.13D-10 OVMax= 1.30D-05

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.00D+00
 E= -2746.89468886718     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886718     IErMin=20 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 5.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.905D-04 0.595D-04 0.853D-03 0.343D-03-0.209D-02-0.150D-02
 Coeff-Com:  0.353D-02 0.942D-03-0.465D-02-0.230D-02 0.945D-02 0.124D-01
 Coeff-Com: -0.625D-01-0.379D-01 0.159D+00 0.912D-01-0.272D+00-0.341D+00
 Coeff-Com:  0.357D+00 0.109D+01
 Coeff:     -0.905D-04 0.595D-04 0.853D-03 0.343D-03-0.209D-02-0.150D-02
 Coeff:      0.353D-02 0.942D-03-0.465D-02-0.230D-02 0.945D-02 0.124D-01
 Coeff:     -0.625D-01-0.379D-01 0.159D+00 0.912D-01-0.272D+00-0.341D+00
 Coeff:      0.357D+00 0.109D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=3.56D-07 MaxDP=7.72D-05 DE=-1.85D-10 OVMax= 7.93D-06

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.00D+00  1.63D+00
 E= -2746.89468886715     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 4.79D-08 at cycle  43 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.89468886718     IErMin=20 ErrMin= 4.79D-08
 ErrMax= 4.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.803D-05 0.409D-03-0.865D-04-0.757D-03-0.741D-03 0.192D-02
 Coeff-Com:  0.860D-03-0.245D-02-0.273D-02 0.484D-02 0.677D-02-0.328D-01
 Coeff-Com: -0.217D-01 0.855D-01 0.708D-01-0.146D+00-0.245D+00 0.534D-02
 Coeff-Com:  0.623D+00 0.653D+00
 Coeff:     -0.803D-05 0.409D-03-0.865D-04-0.757D-03-0.741D-03 0.192D-02
 Coeff:      0.860D-03-0.245D-02-0.273D-02 0.484D-02 0.677D-02-0.328D-01
 Coeff:     -0.217D-01 0.855D-01 0.708D-01-0.146D+00-0.245D+00 0.534D-02
 Coeff:      0.623D+00 0.653D+00
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.29D-05 DE= 3.55D-11 OVMax= 4.75D-06

 Cycle  44  Pass 1  IDiag  1:
 RMSU=  8.78D-08    CP:  1.00D+00  1.84D+00  9.80D-01
 E= -2746.89468886721     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  44 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886721     IErMin=20 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-05-0.372D-03 0.109D-02-0.204D-03-0.140D-02 0.777D-03
 Coeff-Com:  0.176D-02-0.212D-03-0.119D-02-0.540D-02 0.140D-01 0.792D-02
 Coeff-Com: -0.459D-01-0.305D-02 0.107D+00 0.227D-01-0.282D+00-0.210D+00
 Coeff-Com:  0.308D+00 0.109D+01
 Coeff:     -0.662D-05-0.372D-03 0.109D-02-0.204D-03-0.140D-02 0.777D-03
 Coeff:      0.176D-02-0.212D-03-0.119D-02-0.540D-02 0.140D-01 0.792D-02
 Coeff:     -0.459D-01-0.305D-02 0.107D+00 0.227D-01-0.282D+00-0.210D+00
 Coeff:      0.308D+00 0.109D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.85D-05 DE=-6.28D-11 OVMax= 3.30D-06

 Cycle  45  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.00D+00  1.89D+00  1.24D+00  1.51D+00
 E= -2746.89468886721     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  45 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.89468886721     IErMin=20 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 6.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.632D-04 0.215D-04-0.426D-05 0.401D-03-0.324D-03-0.173D-03
 Coeff-Com:  0.251D-03 0.524D-03-0.774D-03 0.704D-02 0.367D-02-0.225D-01
 Coeff-Com: -0.174D-01 0.439D-01 0.652D-01-0.285D-01-0.201D+00-0.137D+00
 Coeff-Com:  0.158D+00 0.113D+01
 Coeff:     -0.632D-04 0.215D-04-0.426D-05 0.401D-03-0.324D-03-0.173D-03
 Coeff:      0.251D-03 0.524D-03-0.774D-03 0.704D-02 0.367D-02-0.225D-01
 Coeff:     -0.174D-01 0.439D-01 0.652D-01-0.285D-01-0.201D+00-0.137D+00
 Coeff:      0.158D+00 0.113D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=7.67D-08 MaxDP=8.03D-06 DE= 0.00D+00 OVMax= 2.48D-06

 Cycle  46  Pass 1  IDiag  1:
 RMSU=  4.50D-08    CP:  1.00D+00  1.90D+00  1.09D+00  2.05D+00  8.70D-01
 E= -2746.89468886727     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  46 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886727     IErMin=20 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 2.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-03 0.459D-03 0.464D-03-0.824D-03-0.548D-03 0.105D-02
 Coeff-Com:  0.434D-03 0.144D-02-0.957D-02-0.338D-02 0.308D-01-0.103D-02
 Coeff-Com: -0.685D-01 0.759D-02 0.161D+00 0.803D-01-0.185D+00-0.587D+00
 Coeff-Com:  0.916D-01 0.148D+01
 Coeff:     -0.318D-03 0.459D-03 0.464D-03-0.824D-03-0.548D-03 0.105D-02
 Coeff:      0.434D-03 0.144D-02-0.957D-02-0.338D-02 0.308D-01-0.103D-02
 Coeff:     -0.685D-01 0.759D-02 0.161D+00 0.803D-01-0.185D+00-0.587D+00
 Coeff:      0.916D-01 0.148D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=6.36D-08 MaxDP=8.80D-06 DE=-6.09D-11 OVMax= 1.94D-06

 Cycle  47  Pass 1  IDiag  1:
 RMSU=  2.60D-08    CP:  1.00D+00  1.85D+00  9.75D-01  2.11D+00  1.01D+00
                    CP:  1.98D+00
 E= -2746.89468886729     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  47 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.89468886729     IErMin=20 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-05-0.185D-03 0.278D-03 0.215D-04-0.193D-03-0.195D-03
 Coeff-Com:  0.527D-03-0.424D-02-0.362D-02 0.131D-01 0.769D-02-0.146D-01
 Coeff-Com: -0.295D-01-0.625D-03 0.773D-01 0.823D-01-0.578D-01-0.558D+00
 Coeff-Com:  0.202D+00 0.129D+01
 Coeff:     -0.253D-05-0.185D-03 0.278D-03 0.215D-04-0.193D-03-0.195D-03
 Coeff:      0.527D-03-0.424D-02-0.362D-02 0.131D-01 0.769D-02-0.146D-01
 Coeff:     -0.295D-01-0.625D-03 0.773D-01 0.823D-01-0.578D-01-0.558D+00
 Coeff:      0.202D+00 0.129D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=4.57D-06 DE=-1.91D-11 OVMax= 1.19D-06

 Cycle  48  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.84D+00  9.52D-01  2.03D+00  1.08D+00
                    CP:  2.39D+00  1.79D+00
 E= -2746.89468886719     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 7.51D-09 at cycle  48 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.89468886729     IErMin=20 ErrMin= 7.51D-09
 ErrMax= 7.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 4.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.626D-06 0.212D-03 0.990D-04-0.697D-03-0.119D-02
 Coeff-Com:  0.361D-02 0.292D-02-0.822D-02-0.286D-02 0.207D-01-0.137D-01
 Coeff-Com: -0.423D-01 0.449D-02 0.859D-01 0.128D+00-0.220D+00-0.453D+00
 Coeff-Com:  0.479D+00 0.102D+01
 Coeff:     -0.123D-03 0.626D-06 0.212D-03 0.990D-04-0.697D-03-0.119D-02
 Coeff:      0.361D-02 0.292D-02-0.822D-02-0.286D-02 0.207D-01-0.137D-01
 Coeff:     -0.423D-01 0.449D-02 0.859D-01 0.128D+00-0.220D+00-0.453D+00
 Coeff:      0.479D+00 0.102D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.22D-06 DE= 1.02D-10 OVMax= 7.11D-07

 Cycle  49  Pass 1  IDiag  1:
 RMSU=  7.14D-09    CP:  1.00D+00  1.86D+00  9.23D-01  1.99D+00  1.04D+00
                    CP:  2.69D+00  2.15D+00  1.55D+00
 E= -2746.89468886726     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 5.08D-09 at cycle  49 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.89468886729     IErMin=20 ErrMin= 5.08D-09
 ErrMax= 5.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 2.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-04 0.103D-03 0.604D-04-0.511D-04-0.590D-03 0.305D-02
 Coeff-Com:  0.192D-02-0.109D-01-0.118D-02 0.181D-01 0.114D-01-0.351D-01
 Coeff-Com: -0.520D-01 0.147D-01 0.144D+00 0.208D+00-0.365D+00-0.489D+00
 Coeff-Com:  0.347D+00 0.120D+01
 Coeff:     -0.789D-04 0.103D-03 0.604D-04-0.511D-04-0.590D-03 0.305D-02
 Coeff:      0.192D-02-0.109D-01-0.118D-02 0.181D-01 0.114D-01-0.351D-01
 Coeff:     -0.520D-01 0.147D-01 0.144D+00 0.208D+00-0.365D+00-0.489D+00
 Coeff:      0.347D+00 0.120D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=2.09D-06 DE=-7.09D-11 OVMax= 8.14D-07

 Cycle  50  Pass 1  IDiag  1:
 RMSU=  4.79D-09    CP:  1.00D+00  1.88D+00  9.66D-01  1.84D+00  1.12D+00
                    CP:  2.66D+00  2.51D+00  2.30D+00  1.77D+00
 E= -2746.89468886718     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 3.17D-09 at cycle  50 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2746.89468886729     IErMin=20 ErrMin= 3.17D-09
 ErrMax= 3.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-14 BMatP= 1.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-05-0.355D-04 0.124D-03 0.446D-03-0.113D-02-0.713D-03
 Coeff-Com:  0.262D-02 0.156D-02-0.957D-02 0.466D-02 0.191D-01 0.835D-03
 Coeff-Com: -0.309D-01-0.564D-01 0.820D-01 0.150D+00-0.176D+00-0.307D+00
 Coeff-Com:  0.362D-01 0.129D+01
 Coeff:      0.482D-05-0.355D-04 0.124D-03 0.446D-03-0.113D-02-0.713D-03
 Coeff:      0.262D-02 0.156D-02-0.957D-02 0.466D-02 0.191D-01 0.835D-03
 Coeff:     -0.309D-01-0.564D-01 0.820D-01 0.150D+00-0.176D+00-0.307D+00
 Coeff:      0.362D-01 0.129D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=1.44D-06 DE= 8.19D-11 OVMax= 6.73D-07

 Cycle  51  Pass 1  IDiag  1:
 RMSU=  3.33D-09    CP:  1.00D+00  1.87D+00  9.98D-01  1.75D+00  1.21D+00
                    CP:  2.59D+00  2.67D+00  2.77D+00  2.06D+00  1.83D+00
 E= -2746.89468886715     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 2.32D-09 at cycle  51 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2746.89468886729     IErMin=20 ErrMin= 2.32D-09
 ErrMax= 2.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 3.22D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.83D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.94D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.02D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.22D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.130D-02-0.113D-02-0.267D-02-0.819D-03 0.106D-01 0.871D-02
 Coeff-Com: -0.134D-01-0.396D-01-0.143D-01 0.984D-01 0.458D-01-0.110D+00
 Coeff-Com: -0.269D+00 0.258D+00 0.103D+01
 Coeff:      0.130D-02-0.113D-02-0.267D-02-0.819D-03 0.106D-01 0.871D-02
 Coeff:     -0.134D-01-0.396D-01-0.143D-01 0.984D-01 0.458D-01-0.110D+00
 Coeff:     -0.269D+00 0.258D+00 0.103D+01
 Gap=     0.199 Goal=   None    Shift=    0.000
 Gap=     0.187 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=9.64D-07 DE= 2.64D-11 OVMax= 1.33D-07

 Error on total polarization charges =  0.01485
 SCF Done:  E(UBHandHLYP) =  -2746.89468887     A.U. after   51 cycles
            NFock= 51  Conv=0.48D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7583 S= 0.5042
 <L.S>= 0.000000000000E+00
 KE= 2.737968005748D+03 PE=-9.728943958404D+03 EE= 2.633459687302D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7583,   after     0.7500
 Leave Link  502 at Wed Jul 14 16:06:20 2021, MaxMem=  4294967296 cpu:      7198.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21482072D+03


 **** Warning!!: The largest beta MO coefficient is  0.20292630D+03

 Leave Link  801 at Wed Jul 14 16:06:21 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 16:06:23 2021, MaxMem=  4294967296 cpu:        27.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 16:06:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     207
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 16:10:50 2021, MaxMem=  4294967296 cpu:      4170.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D+02 2.53D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D+01 6.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+00 1.55D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.85D-02 2.83D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-04 1.51D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.35D-06 1.39D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.28D-08 1.25D-05.
     54 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.10D-10 1.05D-06.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.76D-12 9.40D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-14 8.08D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.86D-16 3.00D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-16 1.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   655 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      192.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 16:29:03 2021, MaxMem=  4294967296 cpu:     17375.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.40547-102.75704 -39.80645 -34.87776 -34.85253
 Alpha  occ. eigenvalues --  -34.84002 -19.80003 -19.78784 -19.76959 -19.74653
 Alpha  occ. eigenvalues --  -14.88498 -14.86446 -10.83842 -10.79459 -10.75410
 Alpha  occ. eigenvalues --  -10.69079 -10.63240 -10.61930  -9.84115  -7.49431
 Alpha  occ. eigenvalues --   -7.48739  -7.48675  -4.79463  -3.25965  -3.21141
 Alpha  occ. eigenvalues --   -3.18275  -1.28901  -1.25880  -1.20726  -1.16904
 Alpha  occ. eigenvalues --   -1.07987  -1.01026  -0.92603  -0.90504  -0.89738
 Alpha  occ. eigenvalues --   -0.79756  -0.78754  -0.75671  -0.71647  -0.66115
 Alpha  occ. eigenvalues --   -0.65027  -0.62754  -0.62588  -0.61264  -0.59993
 Alpha  occ. eigenvalues --   -0.59636  -0.57973  -0.56786  -0.55862  -0.55297
 Alpha  occ. eigenvalues --   -0.54702  -0.53619  -0.52695  -0.51970  -0.50326
 Alpha  occ. eigenvalues --   -0.49419  -0.48376  -0.47360  -0.46720  -0.46587
 Alpha  occ. eigenvalues --   -0.44108  -0.43535  -0.42955  -0.41877  -0.40926
 Alpha  occ. eigenvalues --   -0.39554  -0.36430  -0.35531  -0.35309  -0.34311
 Alpha  occ. eigenvalues --   -0.29491
 Alpha virt. eigenvalues --   -0.09607  -0.06180  -0.00848  -0.00412   0.00238
 Alpha virt. eigenvalues --    0.00780   0.02338   0.02885   0.03184   0.03687
 Alpha virt. eigenvalues --    0.03832   0.04597   0.05042   0.05887   0.06240
 Alpha virt. eigenvalues --    0.06611   0.07084   0.07448   0.07982   0.08450
 Alpha virt. eigenvalues --    0.08809   0.09175   0.10266   0.10520   0.10814
 Alpha virt. eigenvalues --    0.11320   0.11741   0.12243   0.12620   0.12775
 Alpha virt. eigenvalues --    0.13103   0.13855   0.14008   0.14319   0.14572
 Alpha virt. eigenvalues --    0.15029   0.15476   0.15848   0.16216   0.16460
 Alpha virt. eigenvalues --    0.16813   0.17422   0.17501   0.18050   0.18485
 Alpha virt. eigenvalues --    0.19185   0.19322   0.19536   0.20008   0.20503
 Alpha virt. eigenvalues --    0.20888   0.22188   0.22562   0.22926   0.23222
 Alpha virt. eigenvalues --    0.23652   0.24044   0.24397   0.24957   0.26075
 Alpha virt. eigenvalues --    0.27096   0.27268   0.27562   0.27976   0.28572
 Alpha virt. eigenvalues --    0.29063   0.29592   0.30035   0.30224   0.31155
 Alpha virt. eigenvalues --    0.31820   0.32103   0.32708   0.33632   0.33796
 Alpha virt. eigenvalues --    0.34444   0.34724   0.35345   0.36020   0.36373
 Alpha virt. eigenvalues --    0.36546   0.37884   0.38004   0.39014   0.39313
 Alpha virt. eigenvalues --    0.39862   0.40099   0.40846   0.41987   0.42331
 Alpha virt. eigenvalues --    0.42595   0.43495   0.45056   0.45489   0.46482
 Alpha virt. eigenvalues --    0.46993   0.47975   0.48187   0.50275   0.50550
 Alpha virt. eigenvalues --    0.52514   0.55801   0.56336   0.57252   0.58707
 Alpha virt. eigenvalues --    0.62051   0.66921   0.72321   0.73526   0.76210
 Alpha virt. eigenvalues --    0.76879   0.77374   0.77860   0.78780   0.79480
 Alpha virt. eigenvalues --    0.79984   0.81319   0.81719   0.82894   0.84294
 Alpha virt. eigenvalues --    0.84596   0.86962   0.88560   0.90206   0.90635
 Alpha virt. eigenvalues --    0.92199   0.92781   0.94380   0.96626   0.98110
 Alpha virt. eigenvalues --    0.98796   1.00963   1.02501   1.02816   1.04671
 Alpha virt. eigenvalues --    1.05344   1.06412   1.06907   1.09619   1.10288
 Alpha virt. eigenvalues --    1.10899   1.11469   1.12756   1.14051   1.15075
 Alpha virt. eigenvalues --    1.16038   1.18007   1.18435   1.20779   1.22267
 Alpha virt. eigenvalues --    1.23129   1.24550   1.26449   1.28781   1.29462
 Alpha virt. eigenvalues --    1.32445   1.32802   1.33440   1.33715   1.35269
 Alpha virt. eigenvalues --    1.36344   1.36913   1.38273   1.39503   1.41637
 Alpha virt. eigenvalues --    1.42280   1.43463   1.43682   1.46248   1.47164
 Alpha virt. eigenvalues --    1.49238   1.50959   1.53953   1.56168   1.57555
 Alpha virt. eigenvalues --    1.58830   1.59382   1.60765   1.61783   1.63435
 Alpha virt. eigenvalues --    1.64456   1.65614   1.68357   1.69515   1.69924
 Alpha virt. eigenvalues --    1.72411   1.74031   1.75608   1.77771   1.78698
 Alpha virt. eigenvalues --    1.79601   1.80676   1.81751   1.84194   1.85582
 Alpha virt. eigenvalues --    1.87309   1.88242   1.91036   1.92014   1.94044
 Alpha virt. eigenvalues --    1.94878   1.97211   1.99323   2.00127   2.01213
 Alpha virt. eigenvalues --    2.05172   2.06432   2.06836   2.09296   2.11529
 Alpha virt. eigenvalues --    2.12498   2.12920   2.13782   2.15441   2.17745
 Alpha virt. eigenvalues --    2.18167   2.19398   2.20363   2.21138   2.22421
 Alpha virt. eigenvalues --    2.23987   2.24546   2.27580   2.28289   2.31639
 Alpha virt. eigenvalues --    2.33387   2.35050   2.36008   2.37312   2.38019
 Alpha virt. eigenvalues --    2.40163   2.41040   2.42385   2.43352   2.44136
 Alpha virt. eigenvalues --    2.47049   2.47279   2.47741   2.48284   2.50296
 Alpha virt. eigenvalues --    2.51106   2.51840   2.52689   2.53592   2.55421
 Alpha virt. eigenvalues --    2.57292   2.59292   2.59795   2.62664   2.63903
 Alpha virt. eigenvalues --    2.65624   2.66854   2.68475   2.70181   2.71660
 Alpha virt. eigenvalues --    2.73067   2.76744   2.77441   2.77986   2.78516
 Alpha virt. eigenvalues --    2.80023   2.82485   2.83852   2.85136   2.86687
 Alpha virt. eigenvalues --    2.88850   2.89871   2.90667   2.92335   2.92983
 Alpha virt. eigenvalues --    2.94914   2.97336   3.00834   3.02437   3.04388
 Alpha virt. eigenvalues --    3.06773   3.10770   3.14828   3.15971   3.21211
 Alpha virt. eigenvalues --    3.23821   3.26395   3.29249   3.31183   3.33742
 Alpha virt. eigenvalues --    3.38641   3.42638   3.47359   3.54802   3.55281
 Alpha virt. eigenvalues --    3.59390   3.60081   3.69995   3.70949   3.72982
 Alpha virt. eigenvalues --    3.99598   4.11489   4.25818   4.37379   4.44199
 Alpha virt. eigenvalues --    4.46219   4.50323   4.56663   4.59846   4.62936
 Alpha virt. eigenvalues --    4.67271   4.69408   4.72510   4.86672   4.95633
 Alpha virt. eigenvalues --    5.00049  41.74281
  Beta  occ. eigenvalues -- -325.40493-102.75513 -39.78245 -34.84227 -34.83291
  Beta  occ. eigenvalues --  -34.83049 -19.79977 -19.78784 -19.76931 -19.74604
  Beta  occ. eigenvalues --  -14.88395 -14.86388 -10.83740 -10.79465 -10.75435
  Beta  occ. eigenvalues --  -10.69076 -10.63237 -10.61931  -9.83929  -7.48805
  Beta  occ. eigenvalues --   -7.48617  -7.48558  -4.74030  -3.15863  -3.15694
  Beta  occ. eigenvalues --   -3.15474  -1.28860  -1.25761  -1.20670  -1.16803
  Beta  occ. eigenvalues --   -1.07848  -1.00918  -0.91785  -0.89736  -0.89487
  Beta  occ. eigenvalues --   -0.79736  -0.78384  -0.75607  -0.71319  -0.65732
  Beta  occ. eigenvalues --   -0.64123  -0.62653  -0.61706  -0.60792  -0.59504
  Beta  occ. eigenvalues --   -0.57467  -0.55801  -0.55583  -0.54713  -0.53784
  Beta  occ. eigenvalues --   -0.53243  -0.52138  -0.50676  -0.49989  -0.49072
  Beta  occ. eigenvalues --   -0.48140  -0.47219  -0.46621  -0.46316  -0.44582
  Beta  occ. eigenvalues --   -0.43728  -0.43333  -0.42504  -0.41444  -0.40370
  Beta  occ. eigenvalues --   -0.37729  -0.35645  -0.34725  -0.33965  -0.29339
  Beta virt. eigenvalues --   -0.10686  -0.06246  -0.05958  -0.00824  -0.00357
  Beta virt. eigenvalues --    0.00281   0.00825   0.02367   0.02915   0.03244
  Beta virt. eigenvalues --    0.03709   0.03881   0.04675   0.05084   0.05938
  Beta virt. eigenvalues --    0.06258   0.06761   0.07096   0.07500   0.08047
  Beta virt. eigenvalues --    0.08485   0.08830   0.09370   0.10311   0.10630
  Beta virt. eigenvalues --    0.10858   0.11353   0.11763   0.12270   0.12647
  Beta virt. eigenvalues --    0.12831   0.13124   0.13893   0.14037   0.14356
  Beta virt. eigenvalues --    0.14599   0.15060   0.15535   0.15924   0.16243
  Beta virt. eigenvalues --    0.16494   0.16916   0.17453   0.17534   0.18099
  Beta virt. eigenvalues --    0.18510   0.19231   0.19378   0.19566   0.20044
  Beta virt. eigenvalues --    0.20559   0.21033   0.22223   0.22585   0.22968
  Beta virt. eigenvalues --    0.23290   0.23695   0.24068   0.24474   0.25038
  Beta virt. eigenvalues --    0.26154   0.27132   0.27475   0.27606   0.28007
  Beta virt. eigenvalues --    0.28619   0.29113   0.29743   0.30054   0.30307
  Beta virt. eigenvalues --    0.31191   0.31852   0.32173   0.32783   0.33659
  Beta virt. eigenvalues --    0.33854   0.34485   0.34767   0.35395   0.36123
  Beta virt. eigenvalues --    0.36437   0.36610   0.37959   0.38058   0.39049
  Beta virt. eigenvalues --    0.39364   0.39903   0.40184   0.40921   0.42092
  Beta virt. eigenvalues --    0.42524   0.42645   0.43674   0.45223   0.45597
  Beta virt. eigenvalues --    0.46788   0.47064   0.48099   0.48443   0.50462
  Beta virt. eigenvalues --    0.50800   0.52594   0.56230   0.56554   0.57455
  Beta virt. eigenvalues --    0.58929   0.63071   0.67341   0.72439   0.73670
  Beta virt. eigenvalues --    0.76274   0.77072   0.77423   0.78058   0.78874
  Beta virt. eigenvalues --    0.79532   0.80063   0.81472   0.81782   0.83016
  Beta virt. eigenvalues --    0.84492   0.84717   0.87108   0.88658   0.90418
  Beta virt. eigenvalues --    0.90993   0.92300   0.92840   0.94420   0.96811
  Beta virt. eigenvalues --    0.98199   0.98912   1.01056   1.02681   1.02853
  Beta virt. eigenvalues --    1.04751   1.05512   1.06471   1.07101   1.09689
  Beta virt. eigenvalues --    1.10405   1.10961   1.11667   1.12871   1.14175
  Beta virt. eigenvalues --    1.15198   1.16100   1.18242   1.18627   1.20826
  Beta virt. eigenvalues --    1.22388   1.23340   1.24764   1.26621   1.28907
  Beta virt. eigenvalues --    1.29545   1.32587   1.32898   1.33508   1.33804
  Beta virt. eigenvalues --    1.35392   1.36707   1.37181   1.38483   1.39678
  Beta virt. eigenvalues --    1.41869   1.42357   1.43566   1.43770   1.46297
  Beta virt. eigenvalues --    1.47243   1.49310   1.51006   1.54040   1.56266
  Beta virt. eigenvalues --    1.57616   1.58912   1.59468   1.60821   1.61868
  Beta virt. eigenvalues --    1.63509   1.64565   1.65723   1.68441   1.69584
  Beta virt. eigenvalues --    1.70044   1.72491   1.74079   1.75652   1.77885
  Beta virt. eigenvalues --    1.78786   1.79679   1.80759   1.81863   1.84293
  Beta virt. eigenvalues --    1.85691   1.87364   1.88327   1.91135   1.92135
  Beta virt. eigenvalues --    1.94247   1.94975   1.97341   1.99399   2.00486
  Beta virt. eigenvalues --    2.01308   2.05326   2.06525   2.06908   2.09397
  Beta virt. eigenvalues --    2.11598   2.12513   2.12954   2.13825   2.15535
  Beta virt. eigenvalues --    2.17844   2.18205   2.19421   2.20503   2.21240
  Beta virt. eigenvalues --    2.22564   2.24352   2.24646   2.27723   2.28472
  Beta virt. eigenvalues --    2.31762   2.33494   2.35264   2.36204   2.37521
  Beta virt. eigenvalues --    2.38149   2.40294   2.41182   2.42649   2.43671
  Beta virt. eigenvalues --    2.44258   2.47507   2.47635   2.48035   2.48646
  Beta virt. eigenvalues --    2.50415   2.51542   2.51953   2.53682   2.54004
  Beta virt. eigenvalues --    2.55903   2.57612   2.59725   2.60301   2.62916
  Beta virt. eigenvalues --    2.64098   2.66036   2.67223   2.68591   2.70359
  Beta virt. eigenvalues --    2.72067   2.73463   2.76969   2.77654   2.78371
  Beta virt. eigenvalues --    2.78834   2.80950   2.83173   2.84299   2.85315
  Beta virt. eigenvalues --    2.86744   2.89128   2.90061   2.91574   2.93010
  Beta virt. eigenvalues --    2.93682   2.95123   2.97517   3.00961   3.02518
  Beta virt. eigenvalues --    3.04493   3.06883   3.11111   3.14877   3.16007
  Beta virt. eigenvalues --    3.21296   3.23895   3.26487   3.29311   3.31204
  Beta virt. eigenvalues --    3.33752   3.38695   3.42718   3.47373   3.54810
  Beta virt. eigenvalues --    3.55291   3.59397   3.60119   3.70160   3.71701
  Beta virt. eigenvalues --    3.73210   4.01677   4.12445   4.26494   4.37478
  Beta virt. eigenvalues --    4.44282   4.46289   4.50379   4.56678   4.59906
  Beta virt. eigenvalues --    4.63021   4.67306   4.69725   4.72576   4.86689
  Beta virt. eigenvalues --    4.95651   5.00089  41.75837
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    7.434040  -1.465524   0.491952   0.437584   0.450125  -0.031657
     2  C   -1.465524   8.414728  -0.168902  -0.051226  -0.069945  -0.836548
     3  H    0.491952  -0.168902   0.530337  -0.021211  -0.038019   0.042834
     4  H    0.437584  -0.051226  -0.021211   0.536760  -0.030406  -0.010173
     5  H    0.450125  -0.069945  -0.038019  -0.030406   0.523435  -0.035405
     6  C   -0.031657  -0.836548   0.042834  -0.010173  -0.035405   6.273399
     7  O   -0.030438  -0.131559  -0.004701   0.001564  -0.000378   0.306071
     8  O   -0.058759  -0.036000   0.000318   0.000927  -0.001145   0.335049
     9  H   -0.016788   0.056775  -0.007047   0.003743  -0.005380  -0.050930
    10  N    0.081312   0.125896   0.008512  -0.027011   0.013000  -0.094024
    11  H   -0.189498   0.544022  -0.015961  -0.005777   0.005402  -0.113021
    12  H    0.060663  -0.114542  -0.002986   0.009984   0.002070  -0.037158
    13  H    0.025938  -0.074107   0.008969  -0.021680   0.001847   0.009426
    14  H    0.000224   0.004431   0.000006   0.000111  -0.000086   0.000406
    15  C   -0.034793  -0.024013   0.000200  -0.001928  -0.000137  -0.106205
    16  H   -0.000218  -0.000312   0.000003   0.000008  -0.000014   0.000362
    17  H   -0.000037  -0.000605   0.000000   0.000002   0.000006  -0.000716
    18  C   -0.010553  -0.054189   0.000069  -0.000212  -0.000132  -0.048801
    19  H    0.004206   0.006098  -0.000053   0.000005   0.000222  -0.005817
    20  O   -0.018937  -0.028370  -0.000426   0.000311  -0.000153  -0.052940
    21  C   -0.029228  -0.074221   0.000071   0.000835  -0.000735   0.008776
    22  N    0.023251   0.067471   0.000099   0.002722   0.000716  -0.136521
    23  H   -0.001913  -0.003682   0.000000   0.000221  -0.000125   0.000359
    24  O   -0.000124  -0.002386  -0.000001  -0.000012   0.000002  -0.001715
    25  H   -0.000049  -0.000024  -0.000002  -0.000020   0.000002   0.000324
    26  H   -0.000031   0.000249   0.000004  -0.000003  -0.000004  -0.000168
    27  Cu  -0.573219  -0.189676   0.002953  -0.003768  -0.017412   0.446212
    28  Cl  -0.016957   0.003108  -0.004380   0.003584   0.001719  -0.253446
               7          8          9         10         11         12
     1  C   -0.030438  -0.058759  -0.016788   0.081312  -0.189498   0.060663
     2  C   -0.131559  -0.036000   0.056775   0.125896   0.544022  -0.114542
     3  H   -0.004701   0.000318  -0.007047   0.008512  -0.015961  -0.002986
     4  H    0.001564   0.000927   0.003743  -0.027011  -0.005777   0.009984
     5  H   -0.000378  -0.001145  -0.005380   0.013000   0.005402   0.002070
     6  C    0.306071   0.335049  -0.050930  -0.094024  -0.113021  -0.037158
     7  O    8.209671  -0.053675   0.011483  -0.000583   0.011196   0.017779
     8  O   -0.053675   8.116867   0.223653   0.011565   0.002716  -0.000374
     9  H    0.011483   0.223653   0.334606  -0.005889   0.010185   0.000008
    10  N   -0.000583   0.011565  -0.005889   7.162732  -0.069297   0.323426
    11  H    0.011196   0.002716   0.010185  -0.069297   0.598659  -0.006523
    12  H    0.017779  -0.000374   0.000008   0.323426  -0.006523   0.470729
    13  H   -0.010891  -0.001466  -0.001636   0.238748   0.003775  -0.077670
    14  H    0.001091   0.000142   0.000042   0.001359   0.000367   0.003457
    15  C   -0.008038  -0.002772  -0.000374  -0.042898   0.004168  -0.015311
    16  H    0.000097   0.000001   0.000004  -0.000362   0.000046  -0.001085
    17  H   -0.000175  -0.000004  -0.000003   0.000390  -0.000009   0.000317
    18  C   -0.009832  -0.000216  -0.000038  -0.006910   0.005677  -0.005497
    19  H   -0.000901  -0.000019  -0.000059   0.009784  -0.000281   0.008113
    20  O    0.005329  -0.000136   0.000247  -0.006304   0.012053   0.013544
    21  C   -0.011731   0.000199   0.000524  -0.026493   0.005526  -0.019497
    22  N    0.035117   0.001434  -0.000575   0.075243  -0.004463   0.028597
    23  H   -0.000089   0.000072   0.000063  -0.002666   0.002357   0.002336
    24  O   -0.001972  -0.000006  -0.000009   0.000819   0.000160  -0.000145
    25  H   -0.000272  -0.000008  -0.000002  -0.000324   0.000058   0.000244
    26  H    0.000154   0.000004   0.000002   0.000124  -0.000003  -0.000114
    27  Cu   0.018019  -0.061687   0.001207  -0.538738  -0.070963  -0.109394
    28  Cl   0.000468   0.008543   0.000967   0.128825   0.061449   0.039849
              13         14         15         16         17         18
     1  C    0.025938   0.000224  -0.034793  -0.000218  -0.000037  -0.010553
     2  C   -0.074107   0.004431  -0.024013  -0.000312  -0.000605  -0.054189
     3  H    0.008969   0.000006   0.000200   0.000003   0.000000   0.000069
     4  H   -0.021680   0.000111  -0.001928   0.000008   0.000002  -0.000212
     5  H    0.001847  -0.000086  -0.000137  -0.000014   0.000006  -0.000132
     6  C    0.009426   0.000406  -0.106205   0.000362  -0.000716  -0.048801
     7  O   -0.010891   0.001091  -0.008038   0.000097  -0.000175  -0.009832
     8  O   -0.001466   0.000142  -0.002772   0.000001  -0.000004  -0.000216
     9  H   -0.001636   0.000042  -0.000374   0.000004  -0.000003  -0.000038
    10  N    0.238748   0.001359  -0.042898  -0.000362   0.000390  -0.006910
    11  H    0.003775   0.000367   0.004168   0.000046  -0.000009   0.005677
    12  H   -0.077670   0.003457  -0.015311  -0.001085   0.000317  -0.005497
    13  H    0.587510  -0.002519   0.024292  -0.000003   0.000067   0.006648
    14  H   -0.002519   0.680192   0.162499   0.007189  -0.031638   0.012664
    15  C    0.024292   0.162499   9.765119   0.002515  -0.037227  -3.500512
    16  H   -0.000003   0.007189   0.002515   0.500915  -0.025206   0.362545
    17  H    0.000067  -0.031638  -0.037227  -0.025206   0.480247   0.433715
    18  C    0.006648   0.012664  -3.500512   0.362545   0.433715  10.124893
    19  H   -0.000511   0.000452   0.064322  -0.017588   0.001104   0.006069
    20  O   -0.002915   0.004040  -0.111857   0.000375  -0.003206   0.117549
    21  C   -0.002892   0.063509  -0.482817   0.002232   0.006943   0.112621
    22  N   -0.016227  -0.020647  -0.004876   0.005141   0.000088  -0.091934
    23  H   -0.003490   0.010755  -0.097223   0.001544  -0.001330   0.040145
    24  O    0.000107   0.002531  -0.086209   0.000708  -0.004911   0.043197
    25  H    0.000112   0.006563  -0.336870  -0.033425  -0.027969   0.655753
    26  H    0.000028   0.000503   0.007610   0.000696   0.000544   0.000033
    27  Cu   0.047336  -0.073911   0.769889   0.003609  -0.015954  -1.424491
    28  Cl  -0.035073  -0.000160  -0.028728  -0.000373  -0.000153   0.013831
              19         20         21         22         23         24
     1  C    0.004206  -0.018937  -0.029228   0.023251  -0.001913  -0.000124
     2  C    0.006098  -0.028370  -0.074221   0.067471  -0.003682  -0.002386
     3  H   -0.000053  -0.000426   0.000071   0.000099   0.000000  -0.000001
     4  H    0.000005   0.000311   0.000835   0.002722   0.000221  -0.000012
     5  H    0.000222  -0.000153  -0.000735   0.000716  -0.000125   0.000002
     6  C   -0.005817  -0.052940   0.008776  -0.136521   0.000359  -0.001715
     7  O   -0.000901   0.005329  -0.011731   0.035117  -0.000089  -0.001972
     8  O   -0.000019  -0.000136   0.000199   0.001434   0.000072  -0.000006
     9  H   -0.000059   0.000247   0.000524  -0.000575   0.000063  -0.000009
    10  N    0.009784  -0.006304  -0.026493   0.075243  -0.002666   0.000819
    11  H   -0.000281   0.012053   0.005526  -0.004463   0.002357   0.000160
    12  H    0.008113   0.013544  -0.019497   0.028597   0.002336  -0.000145
    13  H   -0.000511  -0.002915  -0.002892  -0.016227  -0.003490   0.000107
    14  H    0.000452   0.004040   0.063509  -0.020647   0.010755   0.002531
    15  C    0.064322  -0.111857  -0.482817  -0.004876  -0.097223  -0.086209
    16  H   -0.017588   0.000375   0.002232   0.005141   0.001544   0.000708
    17  H    0.001104  -0.003206   0.006943   0.000088  -0.001330  -0.004911
    18  C    0.006069   0.117549   0.112621  -0.091934   0.040145   0.043197
    19  H    0.587099   0.003476   0.039700  -0.037121   0.102816  -0.000969
    20  O    0.003476   8.118432   0.271829  -0.050179   0.007431  -0.112582
    21  C    0.039700   0.271829   5.967464   0.156345   0.043591   0.476402
    22  N   -0.037121  -0.050179   0.156345   7.875700   0.158686  -0.009822
    23  H    0.102816   0.007431   0.043591   0.158686   0.474395   0.000024
    24  O   -0.000969  -0.112582   0.476402  -0.009822   0.000024   8.023951
    25  H    0.007894   0.004643  -0.063666  -0.012293   0.001513   0.012500
    26  H   -0.000857  -0.005368  -0.027723  -0.000751   0.000040   0.232416
    27  Cu  -0.099171  -0.074402  -0.907489  -0.839120  -0.065126  -0.097727
    28  Cl   0.021087   0.084658   0.099719  -0.023858   0.019103   0.002080
              25         26         27         28
     1  C   -0.000049  -0.000031  -0.573219  -0.016957
     2  C   -0.000024   0.000249  -0.189676   0.003108
     3  H   -0.000002   0.000004   0.002953  -0.004380
     4  H   -0.000020  -0.000003  -0.003768   0.003584
     5  H    0.000002  -0.000004  -0.017412   0.001719
     6  C    0.000324  -0.000168   0.446212  -0.253446
     7  O   -0.000272   0.000154   0.018019   0.000468
     8  O   -0.000008   0.000004  -0.061687   0.008543
     9  H   -0.000002   0.000002   0.001207   0.000967
    10  N   -0.000324   0.000124  -0.538738   0.128825
    11  H    0.000058  -0.000003  -0.070963   0.061449
    12  H    0.000244  -0.000114  -0.109394   0.039849
    13  H    0.000112   0.000028   0.047336  -0.035073
    14  H    0.006563   0.000503  -0.073911  -0.000160
    15  C   -0.336870   0.007610   0.769889  -0.028728
    16  H   -0.033425   0.000696   0.003609  -0.000373
    17  H   -0.027969   0.000544  -0.015954  -0.000153
    18  C    0.655753   0.000033  -1.424491   0.013831
    19  H    0.007894  -0.000857  -0.099171   0.021087
    20  O    0.004643  -0.005368  -0.074402   0.084658
    21  C   -0.063666  -0.027723  -0.907489   0.099719
    22  N   -0.012293  -0.000751  -0.839120  -0.023858
    23  H    0.001513   0.000040  -0.065126   0.019103
    24  O    0.012500   0.232416  -0.097727   0.002080
    25  H    0.664470   0.001221  -0.002815  -0.000295
    26  H    0.001221   0.307038   0.004686  -0.001139
    27  Cu  -0.002815   0.004686  34.160833  -0.954315
    28  Cl  -0.000295  -0.001139  -0.954315  17.865797
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.030882   0.016039   0.001848  -0.002792  -0.000811   0.018424
     2  C    0.016039  -0.029830  -0.002800   0.002048   0.001592   0.000206
     3  H    0.001848  -0.002800  -0.000060   0.000029  -0.000004   0.001282
     4  H   -0.002792   0.002048   0.000029  -0.000220  -0.000048   0.000653
     5  H   -0.000811   0.001592  -0.000004  -0.000048   0.000057  -0.001225
     6  C    0.018424   0.000206   0.001282   0.000653  -0.001225   0.006365
     7  O   -0.001753   0.007700  -0.000068   0.000095   0.000227  -0.024658
     8  O   -0.000916   0.001219  -0.000134   0.000011   0.000171  -0.003159
     9  H    0.001249  -0.000922   0.000031   0.000057  -0.000063   0.000493
    10  N   -0.005057   0.010991   0.000028  -0.000199   0.000128  -0.017397
    11  H    0.001896   0.002070  -0.000116   0.000383   0.000087  -0.003574
    12  H   -0.002330   0.007044   0.000094   0.000051   0.000004  -0.005962
    13  H    0.005630  -0.007876  -0.000078   0.000199   0.000042   0.002159
    14  H    0.000084  -0.000141   0.000003   0.000004  -0.000004   0.000042
    15  C    0.000431   0.003308  -0.000022   0.000090   0.000093  -0.005492
    16  H    0.000005  -0.000004   0.000000   0.000000   0.000000   0.000034
    17  H   -0.000012  -0.000005   0.000000   0.000000   0.000001  -0.000080
    18  C   -0.000043   0.000413  -0.000009   0.000021   0.000028  -0.001711
    19  H   -0.000165  -0.000218   0.000000  -0.000021  -0.000007   0.000916
    20  O    0.001741   0.010046   0.000036   0.000128   0.000088  -0.014055
    21  C    0.000171  -0.000239  -0.000009  -0.000007   0.000004   0.002919
    22  N   -0.002192  -0.004522  -0.000058  -0.000075   0.000117  -0.006616
    23  H    0.000128   0.000321  -0.000001   0.000027   0.000011  -0.000545
    24  O    0.000022   0.000209   0.000001   0.000001   0.000000  -0.000139
    25  H    0.000012   0.000057   0.000000   0.000001   0.000000   0.000012
    26  H    0.000000  -0.000006   0.000000   0.000000   0.000000   0.000069
    27  Cu   0.002175  -0.017602   0.000164  -0.000256  -0.000675   0.049638
    28  Cl  -0.003788  -0.006780  -0.000270  -0.000025   0.000100   0.002962
               7          8          9         10         11         12
     1  C   -0.001753  -0.000916   0.001249  -0.005057   0.001896  -0.002330
     2  C    0.007700   0.001219  -0.000922   0.010991   0.002070   0.007044
     3  H   -0.000068  -0.000134   0.000031   0.000028  -0.000116   0.000094
     4  H    0.000095   0.000011   0.000057  -0.000199   0.000383   0.000051
     5  H    0.000227   0.000171  -0.000063   0.000128   0.000087   0.000004
     6  C   -0.024658  -0.003159   0.000493  -0.017397  -0.003574  -0.005962
     7  O    0.028142   0.001100  -0.000317   0.011095  -0.000737   0.000259
     8  O    0.001100  -0.000483  -0.000066   0.000929   0.000199   0.000172
     9  H   -0.000317  -0.000066   0.000093  -0.000157  -0.000166  -0.000071
    10  N    0.011095   0.000929  -0.000157   0.041686   0.000802   0.004792
    11  H   -0.000737   0.000199  -0.000166   0.000802  -0.002124  -0.001059
    12  H    0.000259   0.000172  -0.000071   0.004792  -0.001059  -0.002484
    13  H   -0.000245  -0.000052  -0.000031  -0.000585  -0.000353   0.000267
    14  H   -0.000244  -0.000008   0.000000  -0.000298  -0.000021   0.000011
    15  C    0.005052   0.000204  -0.000065   0.005637  -0.000929   0.000205
    16  H   -0.000007   0.000000   0.000000  -0.000065   0.000008   0.000089
    17  H    0.000065   0.000001   0.000000   0.000112   0.000005   0.000015
    18  C    0.001721   0.000024  -0.000013   0.002198  -0.000132   0.000244
    19  H    0.000044  -0.000001   0.000004  -0.000594   0.000020  -0.000605
    20  O    0.006831   0.000127  -0.000151   0.006331  -0.002011  -0.002334
    21  C   -0.001180  -0.000045   0.000011  -0.000866   0.000067  -0.000092
    22  N    0.006231   0.000077  -0.000026   0.016430   0.001344   0.006098
    23  H   -0.000010   0.000004  -0.000006   0.000256  -0.000228  -0.000451
    24  O   -0.000125  -0.000002  -0.000002  -0.000001  -0.000065  -0.000096
    25  H   -0.000071  -0.000001   0.000000  -0.000077  -0.000017  -0.000076
    26  H   -0.000047  -0.000001   0.000000  -0.000016  -0.000004  -0.000016
    27  Cu  -0.034033   0.000009   0.000361  -0.056858   0.003671  -0.009792
    28  Cl   0.003508   0.000368  -0.000093  -0.001925   0.002387   0.005002
              13         14         15         16         17         18
     1  C    0.005630   0.000084   0.000431   0.000005  -0.000012  -0.000043
     2  C   -0.007876  -0.000141   0.003308  -0.000004  -0.000005   0.000413
     3  H   -0.000078   0.000003  -0.000022   0.000000   0.000000  -0.000009
     4  H    0.000199   0.000004   0.000090   0.000000   0.000000   0.000021
     5  H    0.000042  -0.000004   0.000093   0.000000   0.000001   0.000028
     6  C    0.002159   0.000042  -0.005492   0.000034  -0.000080  -0.001711
     7  O   -0.000245  -0.000244   0.005052  -0.000007   0.000065   0.001721
     8  O   -0.000052  -0.000008   0.000204   0.000000   0.000001   0.000024
     9  H   -0.000031   0.000000  -0.000065   0.000000   0.000000  -0.000013
    10  N   -0.000585  -0.000298   0.005637  -0.000065   0.000112   0.002198
    11  H   -0.000353  -0.000021  -0.000929   0.000008   0.000005  -0.000132
    12  H    0.000267   0.000011   0.000205   0.000089   0.000015   0.000244
    13  H   -0.000574   0.000000  -0.000415  -0.000016   0.000002  -0.000063
    14  H    0.000000   0.010312  -0.002983   0.000270  -0.000780   0.006321
    15  C   -0.000415  -0.002983  -0.058561  -0.000334   0.002590   0.017010
    16  H   -0.000016   0.000270  -0.000334  -0.000374  -0.000157  -0.000270
    17  H    0.000002  -0.000780   0.002590  -0.000157   0.001108  -0.001745
    18  C   -0.000063   0.006321   0.017010  -0.000270  -0.001745   0.005723
    19  H    0.000196  -0.001586   0.025502   0.000126  -0.000205  -0.027020
    20  O    0.000041   0.000449  -0.002750  -0.000085   0.000574   0.004695
    21  C    0.000039  -0.003172   0.019723   0.000639  -0.000447  -0.028074
    22  N   -0.000629   0.000301   0.013860  -0.000390   0.000639   0.032334
    23  H   -0.000071   0.000349  -0.000620   0.000115  -0.000030  -0.001962
    24  O    0.000003   0.000227  -0.002754   0.000039   0.000038   0.002589
    25  H    0.000001   0.000284   0.002074   0.000125  -0.000355  -0.003399
    26  H    0.000001   0.000002   0.002904   0.000043  -0.000125  -0.003139
    27  Cu   0.004155  -0.003101  -0.017220   0.000347  -0.001007  -0.014993
    28  Cl  -0.001811   0.000928  -0.006085  -0.000045  -0.000158  -0.003856
              19         20         21         22         23         24
     1  C   -0.000165   0.001741   0.000171  -0.002192   0.000128   0.000022
     2  C   -0.000218   0.010046  -0.000239  -0.004522   0.000321   0.000209
     3  H    0.000000   0.000036  -0.000009  -0.000058  -0.000001   0.000001
     4  H   -0.000021   0.000128  -0.000007  -0.000075   0.000027   0.000001
     5  H   -0.000007   0.000088   0.000004   0.000117   0.000011   0.000000
     6  C    0.000916  -0.014055   0.002919  -0.006616  -0.000545  -0.000139
     7  O    0.000044   0.006831  -0.001180   0.006231  -0.000010  -0.000125
     8  O   -0.000001   0.000127  -0.000045   0.000077   0.000004  -0.000002
     9  H    0.000004  -0.000151   0.000011  -0.000026  -0.000006  -0.000002
    10  N   -0.000594   0.006331  -0.000866   0.016430   0.000256  -0.000001
    11  H    0.000020  -0.002011   0.000067   0.001344  -0.000228  -0.000065
    12  H   -0.000605  -0.002334  -0.000092   0.006098  -0.000451  -0.000096
    13  H    0.000196   0.000041   0.000039  -0.000629  -0.000071   0.000003
    14  H   -0.001586   0.000449  -0.003172   0.000301   0.000349   0.000227
    15  C    0.025502  -0.002750   0.019723   0.013860  -0.000620  -0.002754
    16  H    0.000126  -0.000085   0.000639  -0.000390   0.000115   0.000039
    17  H   -0.000205   0.000574  -0.000447   0.000639  -0.000030   0.000038
    18  C   -0.027020   0.004695  -0.028074   0.032334  -0.001962   0.002589
    19  H   -0.000078  -0.001176  -0.003059  -0.009727  -0.001596  -0.000004
    20  O   -0.001176  -0.006771  -0.008609   0.043965  -0.000947  -0.002192
    21  C   -0.003059  -0.008609   0.035258  -0.010811  -0.000611  -0.006659
    22  N   -0.009727   0.043965  -0.010811   0.090825   0.003182   0.001850
    23  H   -0.001596  -0.000947  -0.000611   0.003182  -0.002741  -0.000074
    24  O   -0.000004  -0.002192  -0.006659   0.001850  -0.000074   0.008950
    25  H    0.000375  -0.000821   0.000065  -0.000245  -0.000047  -0.000285
    26  H    0.000008  -0.000727  -0.000318  -0.000554  -0.000033  -0.000253
    27  Cu   0.020550  -0.043060   0.038848  -0.141455   0.002523   0.000004
    28  Cl  -0.000228  -0.003363   0.004304  -0.013161   0.001467   0.000452
              25         26         27         28
     1  C    0.000012   0.000000   0.002175  -0.003788
     2  C    0.000057  -0.000006  -0.017602  -0.006780
     3  H    0.000000   0.000000   0.000164  -0.000270
     4  H    0.000001   0.000000  -0.000256  -0.000025
     5  H    0.000000   0.000000  -0.000675   0.000100
     6  C    0.000012   0.000069   0.049638   0.002962
     7  O   -0.000071  -0.000047  -0.034033   0.003508
     8  O   -0.000001  -0.000001   0.000009   0.000368
     9  H    0.000000   0.000000   0.000361  -0.000093
    10  N   -0.000077  -0.000016  -0.056858  -0.001925
    11  H   -0.000017  -0.000004   0.003671   0.002387
    12  H   -0.000076  -0.000016  -0.009792   0.005002
    13  H    0.000001   0.000001   0.004155  -0.001811
    14  H    0.000284   0.000002  -0.003101   0.000928
    15  C    0.002074   0.002904  -0.017220  -0.006085
    16  H    0.000125   0.000043   0.000347  -0.000045
    17  H   -0.000355  -0.000125  -0.001007  -0.000158
    18  C   -0.003399  -0.003139  -0.014993  -0.003856
    19  H    0.000375   0.000008   0.020550  -0.000228
    20  O   -0.000821  -0.000727  -0.043060  -0.003363
    21  C    0.000065  -0.000318   0.038848   0.004304
    22  N   -0.000245  -0.000554  -0.141455  -0.013161
    23  H   -0.000047  -0.000033   0.002523   0.001467
    24  O   -0.000285  -0.000253   0.000004   0.000452
    25  H    0.000879   0.000097   0.001998  -0.000035
    26  H    0.000097   0.004710   0.002256  -0.000088
    27  Cu   0.001998   0.002256   0.906004   0.014628
    28  Cl  -0.000035  -0.000088   0.014628   0.226997
 Mulliken charges and spin densities:
               1          2
     1  C   -0.530571  -0.000884
     2  C    0.103050  -0.007680
     3  H    0.177365  -0.000113
     4  H    0.175065   0.000153
     5  H    0.200930  -0.000091
     6  C    0.392027   0.001563
     7  O   -0.352807   0.008571
     8  O   -0.485220  -0.000255
     9  H    0.445222   0.000152
    10  N   -0.360236   0.017319
    11  H    0.207979   0.001402
    12  H    0.409181  -0.001025
    13  H    0.296277  -0.000063
    14  H    0.166428   0.007248
    15  C    0.122176   0.000454
    16  H    0.190595   0.000091
    17  H    0.225721   0.000044
    18  C   -0.782089  -0.013107
    19  H    0.300900   0.001452
    20  O   -0.176142  -0.013999
    21  C    0.390210   0.037849
    22  N   -0.182221   0.026793
    23  H    0.310191  -0.001589
    24  O   -0.476305   0.001733
    25  H    0.122739   0.000552
    26  H    0.480808   0.004761
    27  Cu  -0.335364   0.707278
    28  Cl  -0.035909   0.221392
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.022789  -0.000935
     2  C    0.311030  -0.006278
     6  C    0.392027   0.001563
     7  O   -0.352807   0.008571
     8  O   -0.039998  -0.000104
    10  N    0.345223   0.016230
    15  C    0.288604   0.007703
    18  C   -0.243034  -0.012420
    20  O   -0.176142  -0.013999
    21  C    0.390210   0.037849
    22  N    0.428870   0.026656
    24  O    0.004503   0.006494
    27  Cu  -0.335364   0.707278
    28  Cl  -0.035909   0.221392
 APT charges:
               1
     1  C    0.040098
     2  C    0.392713
     3  H    0.011555
     4  H    0.009634
     5  H   -0.002647
     6  C    1.612125
     7  O   -1.133348
     8  O   -1.068119
     9  H    0.473747
    10  N   -0.921897
    11  H    0.041484
    12  H    0.295211
    13  H    0.210596
    14  H   -0.091075
    15  C    0.121765
    16  H    0.077311
    17  H    0.054608
    18  C    0.016140
    19  H    0.321292
    20  O   -1.095796
    21  C    1.391309
    22  N   -0.591166
    23  H    0.217617
    24  O   -1.025946
    25  H    0.010618
    26  H    0.554782
    27  Cu   1.812561
    28  Cl  -0.735175
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.058641
     2  C    0.434197
     6  C    1.612125
     7  O   -1.133348
     8  O   -0.594372
    10  N   -0.416090
    15  C    0.030690
    18  C    0.158677
    20  O   -1.095796
    21  C    1.391309
    22  N   -0.052257
    24  O   -0.471164
    27  Cu   1.812561
    28  Cl  -0.735175
 Electronic spatial extent (au):  <R**2>=           3990.0941
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.9570    Y=             -7.6927    Z=             -3.1254  Tot=              9.6704
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.0928   YY=            -87.2726   ZZ=           -100.2817
   XY=              0.6785   XZ=              5.1628   YZ=              0.9246
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             57.7895   YY=            -22.3902   ZZ=            -35.3993
   XY=              0.6785   XZ=              5.1628   YZ=              0.9246
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             30.5469  YYY=            -49.4293  ZZZ=            -13.1979  XYY=             27.0391
  XXY=             -6.4060  XXZ=             -0.4925  XZZ=             19.9834  YZZ=             14.3503
  YYZ=             14.6134  XYZ=             17.0551
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2231.8320 YYYY=           -800.7671 ZZZZ=           -488.0680 XXXY=            -38.0901
 XXXZ=            145.9618 YYYX=             26.3825 YYYZ=              3.7833 ZZZX=             -4.9076
 ZZZY=              0.0295 XXYY=           -589.4820 XXZZ=           -615.4335 YYZZ=           -217.1977
 XXYZ=             45.8735 YYXZ=             69.1563 ZZXY=              7.4389
 N-N= 1.610621576487D+03 E-N=-9.728943958435D+03  KE= 2.737968005748D+03
  Exact polarizability: 226.397   4.082 181.639  -0.758  -1.462 170.879
 Approx polarizability: 191.547   4.741 164.314   1.518  -3.178 158.362
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00035      -0.38849      -0.13862      -0.12959
     2  C(13)             -0.00035      -0.39437      -0.14072      -0.13155
     3  H(1)              -0.00001      -0.05916      -0.02111      -0.01973
     4  H(1)               0.00000      -0.01032      -0.00368      -0.00344
     5  H(1)               0.00002       0.08743       0.03120       0.02916
     6  C(13)             -0.00124      -1.39499      -0.49777      -0.46532
     7  O(17)              0.00998      -6.04773      -2.15798      -2.01731
     8  O(17)              0.00082      -0.49977      -0.17833      -0.16671
     9  H(1)               0.00008       0.34371       0.12265       0.11465
    10  N(14)              0.00143       0.46097       0.16449       0.15376
    11  H(1)               0.00000       0.01231       0.00439       0.00411
    12  H(1)               0.00077       3.45628       1.23329       1.15289
    13  H(1)              -0.00015      -0.68915      -0.24591      -0.22988
    14  H(1)               0.00262      11.68971       4.17118       3.89927
    15  C(13)             -0.00731      -8.21530      -2.93142      -2.74033
    16  H(1)              -0.00003      -0.12196      -0.04352      -0.04068
    17  H(1)               0.00030       1.32630       0.47326       0.44241
    18  C(13)              0.00107       1.20156       0.42875       0.40080
    19  H(1)               0.00146       6.52909       2.32974       2.17787
    20  O(17)              0.06022     -36.50402     -13.02554     -12.17643
    21  C(13)              0.04321      48.57905      17.33421      16.20423
    22  N(14)              0.02639       8.52750       3.04282       2.84447
    23  H(1)              -0.00069      -3.10291      -1.10720      -1.03502
    24  O(17)              0.01828     -11.08129      -3.95408      -3.69632
    25  H(1)              -0.00001      -0.05445      -0.01943      -0.01816
    26  H(1)               0.00207       9.26436       3.30575       3.09026
    27  Cu(63)             0.01115      13.22789       4.72004       4.41235
    28  Cl(35)             0.10982      48.15270      17.18208      16.06201
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002986     -0.001636     -0.001349
     2   Atom        0.011654     -0.004833     -0.006821
     3   Atom        0.002325     -0.001208     -0.001118
     4   Atom        0.002077     -0.000783     -0.001294
     5   Atom        0.002452     -0.001385     -0.001067
     6   Atom        0.010108     -0.001969     -0.008139
     7   Atom       -0.009757      0.023870     -0.014113
     8   Atom        0.004198     -0.000203     -0.003995
     9   Atom        0.001891     -0.000760     -0.001131
    10   Atom        0.000135     -0.030803      0.030668
    11   Atom        0.008434     -0.005603     -0.002831
    12   Atom       -0.004474      0.014583     -0.010110
    13   Atom        0.000542      0.002883     -0.003425
    14   Atom        0.002811     -0.002740     -0.000071
    15   Atom        0.010823     -0.006023     -0.004799
    16   Atom        0.001896     -0.000673     -0.001223
    17   Atom        0.001881     -0.001122     -0.000759
    18   Atom        0.003735     -0.001480     -0.002255
    19   Atom        0.004984     -0.001978     -0.003006
    20   Atom        0.042632      0.069868     -0.112500
    21   Atom       -0.004839     -0.021207      0.026046
    22   Atom       -0.040342     -0.032215      0.072557
    23   Atom       -0.001757      0.007221     -0.005464
    24   Atom       -0.009112      0.003339      0.005773
    25   Atom        0.002824     -0.001288     -0.001537
    26   Atom        0.001625     -0.000719     -0.000906
    27   Atom       -1.103094     -2.306307      3.409401
    28   Atom       -0.506572     -0.548193      1.054765
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000742      0.000182      0.000069
     2   Atom        0.000675     -0.001235      0.002196
     3   Atom        0.000266     -0.000199     -0.000023
     4   Atom        0.001664      0.000080      0.000053
     5   Atom        0.000419      0.001126      0.000151
     6   Atom       -0.005966      0.001637     -0.000481
     7   Atom       -0.040632      0.011031     -0.025351
     8   Atom       -0.002596      0.001816     -0.000707
     9   Atom       -0.001216      0.000553     -0.000213
    10   Atom        0.016127      0.046914      0.012686
    11   Atom        0.004151     -0.004896     -0.001427
    12   Atom        0.009899      0.004716      0.011663
    13   Atom        0.007382      0.001832      0.000017
    14   Atom       -0.001648     -0.004565      0.001252
    15   Atom       -0.000670     -0.002160     -0.004998
    16   Atom       -0.001133     -0.000259      0.000064
    17   Atom       -0.000412     -0.001058      0.000221
    18   Atom        0.000043     -0.000371     -0.000613
    19   Atom       -0.004570      0.001680     -0.000459
    20   Atom        0.069581     -0.005418      0.060307
    21   Atom       -0.002087      0.003311     -0.003350
    22   Atom       -0.004002      0.007339      0.031520
    23   Atom       -0.007083      0.000216     -0.002138
    24   Atom        0.004315      0.002949      0.017582
    25   Atom       -0.000292      0.000229     -0.000112
    26   Atom        0.001486      0.001267      0.000359
    27   Atom        0.929320      0.091740     -1.079424
    28   Atom        0.088525     -0.443270     -0.349558
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0018    -0.236    -0.084    -0.079 -0.1501  0.9837 -0.0992
     1 C(13)  Bbb    -0.0014    -0.182    -0.065    -0.061 -0.0574  0.0914  0.9942
              Bcc     0.0031     0.417     0.149     0.139  0.9870  0.1549  0.0428
 
              Baa    -0.0083    -1.119    -0.399    -0.373  0.0701 -0.5395  0.8390
     2 C(13)  Bbb    -0.0034    -0.458    -0.164    -0.153  0.0066  0.8413  0.5405
              Bcc     0.0118     1.577     0.563     0.526  0.9975  0.0323 -0.0625
 
              Baa    -0.0012    -0.655    -0.234    -0.219 -0.0700  0.9945  0.0778
     3 H(1)   Bbb    -0.0011    -0.602    -0.215    -0.201  0.0630 -0.0735  0.9953
              Bcc     0.0024     1.257     0.449     0.419  0.9956  0.0746 -0.0575
 
              Baa    -0.0015    -0.826    -0.295    -0.276 -0.4154  0.9077 -0.0593
     4 H(1)   Bbb    -0.0013    -0.691    -0.247    -0.231 -0.0455  0.0444  0.9980
              Bcc     0.0028     1.517     0.541     0.506  0.9085  0.4173  0.0229
 
              Baa    -0.0014    -0.772    -0.275    -0.257  0.0463  0.8731 -0.4854
     5 H(1)   Bbb    -0.0014    -0.737    -0.263    -0.246 -0.2953  0.4762  0.8283
              Bcc     0.0028     1.509     0.538     0.503  0.9543  0.1050  0.2799
 
              Baa    -0.0083    -1.112    -0.397    -0.371 -0.0923 -0.0113  0.9957
     6 C(13)  Bbb    -0.0044    -0.592    -0.211    -0.197  0.3753  0.9258  0.0453
              Bcc     0.0127     1.704     0.608     0.568  0.9223 -0.3779  0.0812
 
              Baa    -0.0384     2.780     0.992     0.927  0.7424  0.6030  0.2920
     7 O(17)  Bbb    -0.0225     1.628     0.581     0.543 -0.4370  0.1054  0.8933
              Bcc     0.0609    -4.409    -1.573    -1.471 -0.5079  0.7907 -0.3418
 
              Baa    -0.0044     0.317     0.113     0.106 -0.1935  0.0456  0.9800
     8 O(17)  Bbb    -0.0014     0.101     0.036     0.034  0.4100  0.9113  0.0385
              Bcc     0.0058    -0.419    -0.149    -0.140  0.8913 -0.4093  0.1950
 
              Baa    -0.0012    -0.659    -0.235    -0.220  0.3929  0.8480 -0.3558
     9 H(1)   Bbb    -0.0012    -0.655    -0.234    -0.219 -0.0108  0.3911  0.9203
              Bcc     0.0025     1.314     0.469     0.438  0.9195 -0.3577  0.1628
 
              Baa    -0.0398    -1.536    -0.548    -0.512 -0.6313  0.7189  0.2907
    10 N(14)  Bbb    -0.0288    -1.112    -0.397    -0.371  0.5092  0.6671 -0.5437
              Bcc     0.0687     2.648     0.945     0.883  0.5849  0.1952  0.7873
 
              Baa    -0.0067    -3.597    -1.284    -1.200 -0.2527  0.9669  0.0365
    11 H(1)   Bbb    -0.0047    -2.484    -0.886    -0.828  0.3353  0.0522  0.9407
              Bcc     0.0114     6.081     2.170     2.028  0.9076  0.2499 -0.3374
 
              Baa    -0.0148    -7.909    -2.822    -2.638 -0.1054 -0.3357  0.9360
    12 H(1)   Bbb    -0.0087    -4.630    -1.652    -1.544  0.9253 -0.3780 -0.0314
              Bcc     0.0235    12.539     4.474     4.183  0.3644  0.8628  0.3505
 
              Baa    -0.0064    -3.425    -1.222    -1.143  0.7077 -0.5608 -0.4297
    13 H(1)   Bbb    -0.0029    -1.538    -0.549    -0.513  0.2696 -0.3478  0.8980
              Bcc     0.0093     4.963     1.771     1.655  0.6530  0.7513  0.0950
 
              Baa    -0.0034    -1.826    -0.652    -0.609  0.5584 -0.1484  0.8162
    14 H(1)   Bbb    -0.0032    -1.703    -0.608    -0.568  0.2620  0.9651 -0.0038
              Bcc     0.0066     3.529     1.259     1.177  0.7871 -0.2160 -0.5778
 
              Baa    -0.0106    -1.425    -0.509    -0.475  0.0904  0.7389  0.6678
    15 C(13)  Bbb    -0.0005    -0.066    -0.024    -0.022  0.0999 -0.6738  0.7321
              Bcc     0.0111     1.492     0.532     0.498  0.9909  0.0005 -0.1347
 
              Baa    -0.0012    -0.667    -0.238    -0.222  0.1410  0.1682  0.9756
    16 H(1)   Bbb    -0.0011    -0.584    -0.208    -0.195  0.3309  0.9208 -0.2066
              Bcc     0.0023     1.251     0.446     0.417  0.9331 -0.3520 -0.0742
 
              Baa    -0.0012    -0.658    -0.235    -0.220 -0.0870  0.8146 -0.5735
    17 H(1)   Bbb    -0.0011    -0.577    -0.206    -0.192  0.3463  0.5645  0.7493
              Bcc     0.0023     1.235     0.441     0.412  0.9341 -0.1334 -0.3312
 
              Baa    -0.0026    -0.350    -0.125    -0.117  0.0481  0.4760  0.8781
    18 C(13)  Bbb    -0.0012    -0.155    -0.055    -0.052 -0.0438  0.8793 -0.4743
              Bcc     0.0038     0.504     0.180     0.168  0.9979  0.0156 -0.0631
 
              Baa    -0.0043    -2.318    -0.827    -0.773  0.4626  0.8364 -0.2938
    19 H(1)   Bbb    -0.0032    -1.697    -0.606    -0.566 -0.0066  0.3346  0.9423
              Bcc     0.0075     4.015     1.433     1.339  0.8865 -0.4340  0.1603
 
              Baa    -0.1347     9.744     3.477     3.250  0.1573 -0.3281  0.9314
    20 O(17)  Bbb    -0.0004     0.028     0.010     0.009  0.7957 -0.5166 -0.3163
              Bcc     0.1350    -9.772    -3.487    -3.260  0.5849  0.7909  0.1799
 
              Baa    -0.0216    -2.905    -1.037    -0.969  0.1110  0.9919  0.0620
    21 C(13)  Bbb    -0.0050    -0.672    -0.240    -0.224  0.9878 -0.1032 -0.1164
              Bcc     0.0267     3.578     1.277     1.193  0.1091 -0.0741  0.9913
 
              Baa    -0.0466    -1.798    -0.642    -0.600  0.6962  0.6822 -0.2233
    22 N(14)  Bbb    -0.0350    -1.349    -0.482    -0.450  0.7161 -0.6815  0.1509
              Bcc     0.0816     3.147     1.123     1.050  0.0493  0.2650  0.9630
 
              Baa    -0.0065    -3.474    -1.240    -1.159  0.5731  0.4064  0.7116
    23 H(1)   Bbb    -0.0048    -2.582    -0.921    -0.861 -0.6687 -0.2699  0.6928
              Bcc     0.0114     6.056     2.161     2.020 -0.4736  0.8729 -0.1171
 
              Baa    -0.0134     0.972     0.347     0.324 -0.3031  0.7256 -0.6177
    24 O(17)  Bbb    -0.0096     0.692     0.247     0.231  0.9399  0.1208 -0.3193
              Bcc     0.0230    -1.664    -0.594    -0.555  0.1571  0.6774  0.7186
 
              Baa    -0.0016    -0.845    -0.301    -0.282 -0.0269  0.3327  0.9427
    25 H(1)   Bbb    -0.0013    -0.680    -0.243    -0.227  0.0853  0.9403 -0.3294
              Bcc     0.0029     1.525     0.544     0.509  0.9960 -0.0716  0.0536
 
              Baa    -0.0016    -0.865    -0.309    -0.289 -0.5143  0.6056  0.6072
    26 H(1)   Bbb    -0.0012    -0.629    -0.224    -0.210  0.0395 -0.6905  0.7222
              Bcc     0.0028     1.494     0.533     0.498  0.8567  0.3954  0.3312
 
              Baa    -2.9680  -420.220  -149.945  -140.170 -0.4467  0.8811  0.1556
    27 Cu(63) Bbb    -0.6397   -90.571   -32.318   -30.211  0.8945  0.4366  0.0961
              Bcc     3.6077   510.791   182.263   170.381 -0.0168 -0.1821  0.9831
 
              Baa    -0.6261   -32.767   -11.692   -10.930  0.7739  0.5476  0.3180
    28 Cl(35) Bbb    -0.6183   -32.360   -11.547   -10.794 -0.5819  0.8131  0.0157
              Bcc     1.2444    65.127    23.239    21.724 -0.2500 -0.1972  0.9480
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 14 16:29:06 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     207
 Leave Link  701 at Wed Jul 14 16:29:17 2021, MaxMem=  4294967296 cpu:       171.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 16:29:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 16:32:49 2021, MaxMem=  4294967296 cpu:      3387.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.95021572D+00-3.02652831D+00-1.22963853D+00
 Polarizability= 2.26396916D+02 4.08172396D+00 1.81638619D+02
                -7.57637843D-01-1.46156993D+00 1.70879292D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.006805332    0.000311339    0.006849972
      2        6          -0.005827064   -0.035334638   -0.003478474
      3        1          -0.005514945    0.015700590    0.000543285
      4        1           0.013059727   -0.001879584   -0.010326432
      5        1          -0.012438230   -0.009472724   -0.003739991
      6        6           0.026983513   -0.010807288   -0.002760226
      7        8           0.027461592   -0.003928404    0.025087549
      8        8          -0.024211528    0.008060571   -0.017644293
      9        1          -0.018238135    0.005013010   -0.001380099
     10        7          -0.044333935    0.002000490    0.093133742
     11        1           0.019798229    0.003255479   -0.000534645
     12        1           0.007550285   -0.018156569   -0.031900364
     13        1           0.038217962    0.036517816   -0.022172728
     14        1          -0.026702924   -0.071918860   -0.025169250
     15        6           0.122736377    0.096855970    0.094645220
     16        1           0.017065512   -0.006919009    0.002633138
     17        1          -0.001821951   -0.019968485    0.012960839
     18        6          -0.055611469   -0.006814933   -0.078391565
     19        1           0.047707928   -0.027334256    0.036093131
     20        8           0.010483683    0.123424169   -0.129529367
     21        6          -0.018933229   -0.179233643    0.026380512
     22        7          -0.125288835    0.062865257   -0.055993152
     23        1           0.075990305    0.013855149   -0.024868152
     24        8          -0.061302589    0.016158178   -0.000203904
     25        1          -0.032702542    0.042941300   -0.022730601
     26        1           0.049785676    0.035395027    0.086731105
     27       29           0.059537434    0.065679131    0.074359201
     28       17          -0.090256181   -0.136265081   -0.028594450
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.179233643 RMS     0.052355812
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 16:32:50 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.165076864 RMS     0.031143699
 Search for a local minimum.
 Step number   1 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31144D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.06356  -0.05078  -0.03192  -0.02206  -0.01484
     Eigenvalues ---   -0.00856  -0.00442  -0.00245  -0.00145  -0.00005
     Eigenvalues ---    0.00332   0.00426   0.00554   0.00633   0.00871
     Eigenvalues ---    0.01067   0.01209   0.01323   0.01833   0.02144
     Eigenvalues ---    0.02484   0.02894   0.03153   0.04032   0.04376
     Eigenvalues ---    0.04605   0.04757   0.04799   0.04876   0.04983
     Eigenvalues ---    0.05546   0.05896   0.06099   0.06307   0.06713
     Eigenvalues ---    0.06883   0.07384   0.07642   0.09105   0.10695
     Eigenvalues ---    0.11070   0.12010   0.12608   0.12857   0.13206
     Eigenvalues ---    0.14491   0.15315   0.15585   0.16757   0.17288
     Eigenvalues ---    0.17991   0.19394   0.20522   0.21892   0.22550
     Eigenvalues ---    0.22779   0.24693   0.25301   0.26744   0.28358
     Eigenvalues ---    0.30171   0.30407   0.30860   0.31027   0.31180
     Eigenvalues ---    0.31390   0.31821   0.31921   0.34717   0.36700
     Eigenvalues ---    0.38250   0.40264   0.43017   0.44734   0.49397
     Eigenvalues ---    0.53518   0.80774   1.69793
 Eigenvalue     1 is  -6.36D-02 should be greater than     0.000000 Eigenvector:
                          R16       R23       R18       R28       R14
   1                   -0.42428   0.39421   0.31979  -0.29134  -0.24558
                          R27       A43       R10       A18       D67
   1                   -0.20612  -0.19196  -0.16074  -0.15292  -0.14812
 Eigenvalue     2 is  -5.08D-02 should be greater than     0.000000 Eigenvector:
                          A18       D19       D17       D21       D22
   1                    0.68379  -0.31201  -0.29558  -0.28371  -0.21301
                          D23       A19       R16       R10       D66
   1                   -0.20548  -0.17373  -0.10798   0.10761  -0.09918
 Eigenvalue     3 is  -3.19D-02 should be greater than     0.000000 Eigenvector:
                          D66       R28       D22       D23       R10
   1                    0.32536  -0.30645  -0.29568  -0.26723  -0.25173
                          D41       D40       D67       D42       D68
   1                    0.23447   0.22382   0.20437   0.19896   0.17311
 Eigenvalue     4 is  -2.21D-02 should be greater than     0.000000 Eigenvector:
                          R14       D41       D42       D40       D55
   1                   -0.41606  -0.29093  -0.23901  -0.23082   0.22909
                          R23       R16       D68       R28       R10
   1                   -0.22383   0.18780  -0.18625  -0.16399  -0.16131
 Eigenvalue     5 is  -1.48D-02 should be greater than     0.000000 Eigenvector:
                          R14       D40       D41       R22       A28
   1                   -0.54835   0.35941   0.22707  -0.18940  -0.18737
                          D22       D23       R16       D42       D53
   1                    0.17948   0.15662   0.15076   0.14671  -0.14351
 Eigenvalue     6 is  -8.56D-03 should be greater than     0.000000 Eigenvector:
                          D22       D12       D23       D14       D10
   1                    0.34811  -0.31718   0.30586  -0.30247  -0.29720
                          D13       D15       D11       D26       D27
   1                   -0.27265  -0.25794  -0.25267  -0.20442  -0.19453
 Eigenvalue     7 is  -4.42D-03 should be greater than     0.000000 Eigenvector:
                          D62       D63       D37       D39       D38
   1                   -0.68753  -0.64798  -0.10051  -0.09902  -0.09000
                          D28       D30       D34       D36       D29
   1                   -0.08982  -0.08834  -0.08571  -0.08423  -0.07931
 Eigenvalue     8 is  -2.45D-03 should be greater than     0.000000 Eigenvector:
                          D37       D39       D38       D28       D30
   1                    0.34698   0.31428   0.30428   0.27390   0.24120
                          D53       D29       D34       D62       D63
   1                   -0.23165   0.23120   0.21559  -0.20105  -0.20075
 Eigenvalue     9 is  -1.45D-03 should be greater than     0.000000 Eigenvector:
                          D53       D69       D68       D51       D40
   1                    0.33637  -0.30761  -0.30336   0.24864   0.20985
                          D55       D31       D32       D33       R14
   1                    0.20514   0.20360   0.20050   0.18480   0.17942
 Eigenvalue    10 is  -5.36D-05 should be greater than     0.000000 Eigenvector:
                          D67       D52       D50       D56       D46
   1                   -0.24501   0.24389  -0.23506   0.23388  -0.22230
                          D66       D48       D44       D54       D49
   1                   -0.22097  -0.21302  -0.20971   0.20877  -0.20819
 RFO step:  Lambda=-2.81196890D-01 EMin=-6.35564972D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.282
 Iteration  1 RMS(Cart)=  0.06337752 RMS(Int)=  0.00185883
 Iteration  2 RMS(Cart)=  0.00217162 RMS(Int)=  0.00085813
 Iteration  3 RMS(Cart)=  0.00000579 RMS(Int)=  0.00085812
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00085812
 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89906  -0.00697   0.00000  -0.00311  -0.00311   2.89595
    R2        2.09942  -0.01664   0.00000  -0.00780  -0.00780   2.09162
    R3        2.09922  -0.01672   0.00000  -0.00829  -0.00829   2.09093
    R4        2.09983  -0.01595   0.00000  -0.00689  -0.00689   2.09293
    R5        2.87451   0.00642   0.00000   0.00055   0.00055   2.87506
    R6        2.76765   0.02105   0.00000  -0.00007  -0.00007   2.76758
    R7        2.10413  -0.01658   0.00000  -0.00677  -0.00677   2.09735
    R8        2.30733   0.00783   0.00000   0.00402   0.00402   2.31135
    R9        2.55825  -0.04743   0.00000  -0.02196  -0.02196   2.53629
   R10        3.96587   0.02703   0.00000  -0.04702  -0.04702   3.91885
   R11        1.82442  -0.00821   0.00000  -0.00279  -0.00279   1.82163
   R12        1.96202  -0.00699   0.00000  -0.00568  -0.00568   1.95634
   R13        2.09858  -0.04928   0.00000  -0.03085  -0.03085   2.06772
   R14        2.76810  -0.07748   0.00000  -0.08860  -0.08860   2.67950
   R15        2.76132   0.08580   0.00000   0.03538   0.03538   2.79669
   R16        2.86833  -0.02593   0.00000  -0.08352  -0.08348   2.78485
   R17        3.08497  -0.04450   0.00000  -0.03257  -0.03252   3.05245
   R18        3.14161  -0.02984   0.00000   0.02204   0.02186   3.16347
   R19        2.09917  -0.01740   0.00000  -0.00865  -0.00865   2.09052
   R20        2.09933  -0.02097   0.00000  -0.00963  -0.00963   2.08970
   R21        2.09988  -0.01121   0.00000  -0.00764  -0.00764   2.09224
   R22        2.80139  -0.03882   0.00000  -0.02769  -0.02688   2.77451
   R23        2.59587  -0.02354   0.00000   0.04262   0.04201   2.63788
   R24        2.48517  -0.09620   0.00000  -0.05102  -0.05104   2.43413
   R25        3.28326   0.08094   0.00000   0.08176   0.08173   3.36499
   R26        2.70696  -0.09365   0.00000  -0.03956  -0.03956   2.66740
   R27        2.36562  -0.06808   0.00000  -0.09440  -0.09437   2.27126
   R28        4.03234   0.03573   0.00000  -0.05971  -0.05977   3.97258
   R29        2.16628  -0.10387   0.00000  -0.07296  -0.07296   2.09332
   R30        3.55994   0.16508   0.00000   0.05351   0.05351   3.61345
    A1        1.92601  -0.00091   0.00000   0.00269   0.00268   1.92869
    A2        1.92037   0.00040   0.00000  -0.00116  -0.00116   1.91921
    A3        1.93202   0.00282   0.00000   0.00153   0.00153   1.93355
    A4        1.88074  -0.00060   0.00000  -0.00127  -0.00127   1.87947
    A5        1.91347  -0.00044   0.00000  -0.00080  -0.00080   1.91267
    A6        1.89018  -0.00138   0.00000  -0.00115  -0.00115   1.88904
    A7        1.97916  -0.00302   0.00000  -0.00481  -0.00481   1.97435
    A8        1.90893  -0.00549   0.00000   0.00307   0.00306   1.91200
    A9        1.87623   0.00236   0.00000   0.00011   0.00010   1.87633
   A10        1.91263   0.00470   0.00000  -0.00005  -0.00004   1.91258
   A11        1.88066  -0.00424   0.00000  -0.00067  -0.00067   1.87999
   A12        1.90462   0.00607   0.00000   0.00254   0.00254   1.90716
   A13        2.06985   0.06938   0.00000   0.01920   0.01920   2.08905
   A14        2.14931  -0.03906   0.00000  -0.00845  -0.00845   2.14087
   A15        2.06400  -0.03033   0.00000  -0.01073  -0.01073   2.05326
   A16        1.85013   0.10010   0.00000   0.04319   0.04319   1.89332
   A17        2.16753  -0.03118   0.00000  -0.01979  -0.01979   2.14775
   A18        2.36685  -0.04438   0.00000  -0.12870  -0.12938   2.23747
   A19        1.54203   0.03260   0.00000   0.04455   0.04933   1.59136
   A20        1.41680  -0.00998   0.00000   0.00172   0.00940   1.42621
   A21        1.53671   0.01720   0.00000   0.00897   0.00880   1.54551
   A22        2.18005   0.00306   0.00000   0.00705   0.00711   2.18716
   A23        1.66791   0.00058   0.00000   0.01321   0.01306   1.68097
   A24        1.72041  -0.00663   0.00000  -0.01249  -0.01233   1.70808
   A25        1.51346  -0.01597   0.00000   0.00105   0.00139   1.51485
   A26        1.89193   0.02198   0.00000   0.01486   0.01492   1.90685
   A27        2.40364  -0.02190   0.00000  -0.00846  -0.00871   2.39493
   A28        2.40394  -0.00776   0.00000  -0.02549  -0.02571   2.37823
   A29        1.96128  -0.00272   0.00000  -0.00769  -0.00754   1.95375
   A30        2.10672  -0.00822   0.00000  -0.00547  -0.00556   2.10116
   A31        2.11139  -0.01754   0.00000  -0.01790  -0.01794   2.09345
   A32        1.50314   0.08470   0.00000   0.04181   0.04193   1.54507
   A33        1.88077   0.01137   0.00000   0.01199   0.01188   1.89265
   A34        1.89006  -0.03620   0.00000  -0.01559  -0.01562   1.87445
   A35        1.91350  -0.03193   0.00000  -0.01265  -0.01239   1.90111
   A36        2.06570  -0.01356   0.00000  -0.00482  -0.00431   2.06139
   A37        2.30135  -0.01749   0.00000  -0.01138  -0.01167   2.28969
   A38        1.84163   0.04184   0.00000   0.01727   0.01738   1.85900
   A39        2.41340  -0.04121   0.00000  -0.03779  -0.03793   2.37547
   A40        1.88592   0.00391   0.00000   0.02253   0.02286   1.90878
   A41        2.02884   0.01383   0.00000   0.00852   0.00898   2.03782
   A42        1.75633  -0.00069   0.00000   0.01504   0.01508   1.77141
   A43        2.53453  -0.00016   0.00000  -0.03055  -0.03071   2.50381
   A44        2.41808  -0.01153   0.00000  -0.02973  -0.03040   2.38768
   A45        2.21277  -0.04181   0.00000  -0.02290  -0.02290   2.18987
   A46        1.59254   0.01654   0.00000   0.02143   0.02151   1.61405
   A47        1.59048  -0.00026   0.00000  -0.00434  -0.00459   1.58588
   A48        1.48820  -0.02010   0.00000  -0.00490  -0.00509   1.48311
   A49        1.70084   0.01246   0.00000   0.02567   0.02577   1.72661
   A50        1.40829   0.03683   0.00000   0.03276   0.03274   1.44103
   A51        3.08074  -0.00355   0.00000   0.01654   0.01642   3.09716
   A52        2.98884   0.03528   0.00000   0.02882   0.02902   3.01786
    D1       -1.03529   0.00156   0.00000   0.00090   0.00089  -1.03440
    D2        3.10747   0.00164   0.00000   0.00203   0.00203   3.10950
    D3        1.04164  -0.00395   0.00000  -0.00274  -0.00275   1.03890
    D4       -3.10843   0.00261   0.00000   0.00152   0.00152  -3.10691
    D5        1.03433   0.00269   0.00000   0.00266   0.00266   1.03699
    D6       -1.03150  -0.00290   0.00000  -0.00212  -0.00212  -1.03362
    D7        1.08616   0.00227   0.00000   0.00272   0.00272   1.08887
    D8       -1.05427   0.00235   0.00000   0.00385   0.00386  -1.05041
    D9       -3.12010  -0.00324   0.00000  -0.00092  -0.00092  -3.12102
   D10        3.09736  -0.00076   0.00000   0.00636   0.00637   3.10373
   D11       -0.03658   0.00129   0.00000   0.00331   0.00331  -0.03327
   D12       -1.04744  -0.00649   0.00000   0.00694   0.00694  -1.04050
   D13        2.10181  -0.00444   0.00000   0.00389   0.00388   2.10569
   D14        1.02297   0.00097   0.00000   0.00957   0.00958   1.03255
   D15       -2.11096   0.00301   0.00000   0.00652   0.00652  -2.10445
   D16       -2.18334  -0.01771   0.00000  -0.03826  -0.03626  -2.21960
   D17       -0.86393   0.01531   0.00000   0.04915   0.04714  -0.81679
   D18        1.92022  -0.01337   0.00000  -0.03426  -0.03225   1.88797
   D19       -3.04356   0.01966   0.00000   0.05315   0.05115  -2.99241
   D20       -0.13529  -0.01451   0.00000  -0.03491  -0.03290  -0.16820
   D21        1.18412   0.01851   0.00000   0.05250   0.05049   1.23461
   D22        0.40129  -0.00348   0.00000  -0.01446  -0.01446   0.38683
   D23       -2.74758  -0.00548   0.00000  -0.01155  -0.01155  -2.75913
   D24       -0.00927  -0.00051   0.00000   0.00376   0.00374  -0.00552
   D25        3.13996   0.00111   0.00000   0.00059   0.00061   3.14057
   D26        2.88170  -0.01966   0.00000  -0.01741  -0.01744   2.86426
   D27       -1.70016  -0.00682   0.00000   0.00865   0.00867  -1.69148
   D28       -1.91490   0.00930   0.00000   0.00907   0.00904  -1.90586
   D29        0.53513  -0.01037   0.00000  -0.00536  -0.00531   0.52982
   D30        2.46579   0.00154   0.00000   0.00276   0.00268   2.46848
   D31        0.26910   0.01206   0.00000   0.01522   0.01527   0.28437
   D32        2.71913  -0.00761   0.00000   0.00080   0.00093   2.72006
   D33       -1.63339   0.00430   0.00000   0.00892   0.00892  -1.62448
   D34        2.70646   0.00308   0.00000  -0.00776  -0.00781   2.69865
   D35       -1.12669  -0.01659   0.00000  -0.02219  -0.02216  -1.14885
   D36        0.80397  -0.00468   0.00000  -0.01406  -0.01417   0.78980
   D37       -0.15886   0.01476   0.00000  -0.00109  -0.00109  -0.15995
   D38        2.29117  -0.00491   0.00000  -0.01552  -0.01544   2.27573
   D39       -2.06135   0.00700   0.00000  -0.00739  -0.00745  -2.06880
   D40       -1.14722   0.01276   0.00000   0.02942   0.02960  -1.11762
   D41       -2.63625   0.00329   0.00000   0.01851   0.01860  -2.61765
   D42        1.65704  -0.00856   0.00000   0.00518   0.00513   1.66217
   D43        1.63479  -0.01783   0.00000  -0.00942  -0.00953   1.62526
   D44       -2.15908   0.00488   0.00000   0.01103   0.01089  -2.14819
   D45       -3.08128   0.00269   0.00000   0.00589   0.00585  -3.07543
   D46       -0.59196   0.02540   0.00000   0.02633   0.02626  -0.56570
   D47       -1.23060  -0.00119   0.00000   0.00914   0.00911  -1.22149
   D48        1.25871   0.02152   0.00000   0.02959   0.02953   1.28824
   D49       -0.13946  -0.01030   0.00000  -0.00012  -0.00029  -0.13975
   D50        2.34985   0.01241   0.00000   0.02033   0.02013   2.36998
   D51        2.04216   0.00937   0.00000   0.00658   0.00666   2.04882
   D52       -1.43946   0.00909   0.00000  -0.01348  -0.01390  -1.45336
   D53        0.35657  -0.00309   0.00000   0.00941   0.00951   0.36608
   D54       -3.12505  -0.00337   0.00000  -0.01065  -0.01105  -3.13610
   D55       -2.50134   0.00646   0.00000   0.01391   0.01399  -2.48735
   D56        0.30023   0.00618   0.00000  -0.00615  -0.00657   0.29366
   D57       -0.18960   0.01471   0.00000   0.02668   0.02663  -0.16297
   D58       -2.89235   0.02304   0.00000   0.03745   0.03680  -2.85555
   D59       -2.95991   0.02119   0.00000   0.00157   0.00162  -2.95829
   D60        0.33444  -0.01408   0.00000  -0.02726  -0.02740   0.30704
   D61        1.72978   0.01897   0.00000   0.00249   0.00224   1.73202
   D62       -0.53679  -0.00718   0.00000  -0.00497  -0.00491  -0.54170
   D63        1.94221   0.02409   0.00000   0.01393   0.01388   1.95608
   D64       -0.30239   0.00306   0.00000   0.01671   0.01688  -0.28551
   D65       -2.01914  -0.00925   0.00000  -0.00678  -0.00656  -2.02570
   D66        0.50497   0.00684   0.00000   0.00947   0.00901   0.51398
   D67       -1.21178  -0.00547   0.00000  -0.01403  -0.01443  -1.22621
   D68        2.37036   0.01273   0.00000   0.00717   0.00744   2.37780
   D69        0.65362   0.00042   0.00000  -0.01632  -0.01600   0.63762
         Item               Value     Threshold  Converged?
 Maximum Force            0.165077     0.000450     NO 
 RMS     Force            0.031144     0.000300     NO 
 Maximum Displacement     0.254412     0.001800     NO 
 RMS     Displacement     0.062548     0.001200     NO 
 Predicted change in Energy=-8.652527D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 16:32:50 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.474063    0.336125    2.668127
      2          6           0       -3.958425    0.825109    1.298910
      3          1           0       -3.130802   -0.714276    2.605531
      4          1           0       -4.304165    0.375524    3.398645
      5          1           0       -2.650635    0.974033    3.044515
      6          6           0       -2.883088    0.755323    0.224906
      7          8           0       -3.151816    1.079323   -0.923491
      8          8           0       -1.631325    0.343103    0.478914
      9          1           0       -1.334972    0.070752    1.354829
     10          7           0       -4.447927    2.200553    1.414785
     11          1           0       -4.793055    0.164500    0.984579
     12          1           0       -5.363050    2.581651    1.116368
     13          1           0       -5.024595    1.943980    2.308587
     14          1           0       -5.588185    5.413826   -1.669698
     15          6           0       -6.298586    4.390380   -2.346761
     16          1           0       -8.081699    5.641869   -2.916563
     17          1           0       -6.508178    6.400796   -3.327200
     18          6           0       -7.010962    5.440513   -3.108328
     19          1           0       -7.627926    3.880923   -1.965927
     20          8           0       -4.518707    2.892641   -2.546486
     21          6           0       -5.049343    3.854391   -3.219261
     22          7           0       -6.604297    3.410399   -1.024427
     23          1           0       -7.757697    3.238395   -0.733500
     24          8           0       -4.768604    3.676497   -4.591102
     25          1           0       -6.951261    4.791702   -4.003478
     26          1           0       -5.513888    3.431989   -5.373310
     27         29           0       -4.809991    2.324085   -0.884350
     28         17           0       -5.962707    0.848803   -1.273093
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532471   0.000000
     3  H    1.106837   2.182183   0.000000
     4  H    1.106471   2.174983   1.787029   0.000000
     5  H    1.107532   2.186236   1.809324   1.793817   0.000000
     6  C    2.548393   1.521415   2.808640   3.498046   2.837616
     7  O    3.681834   2.377879   3.958716   4.528145   4.000917
     8  O    2.861535   2.513984   2.808733   3.958529   2.831850
     9  H    2.524060   2.730327   2.324980   3.617482   2.324204
    10  N    2.448544   1.464543   3.413051   2.699462   2.718571
    11  H    2.145584   1.109872   2.482503   2.472096   3.080364
    12  H    3.319430   2.256487   4.250138   3.346195   3.695860
    13  H    2.262436   1.846088   3.277339   2.041396   2.667972
    14  H    7.004948   5.703076   7.865746   7.260943   7.110891
    15  C    7.040172   5.610564   7.785728   7.287419   7.351519
    16  H    8.976079   7.613986   9.767573   9.049088   9.317703
    17  H    9.051521   7.680522   9.860437   9.295083   9.215701
    18  C    8.481265   7.074156   9.251230   8.678799   8.764666
    19  H    7.162026   5.784669   7.889119   7.218991   7.637274
    20  O    5.900784   4.401781   6.440451   6.459605   6.199197
    21  C    7.037119   5.548020   7.647335   7.513620   7.299668
    22  N    5.734500   4.368325   6.500362   5.836492   6.174432
    23  H    6.192234   4.938533   6.941246   6.098978   6.744095
    24  O    8.095081   6.593865   8.587946   8.657262   8.372082
    25  H    8.743763   7.266791   9.412263   9.016716   9.096383
    26  H    8.854941   7.330335   9.302286   9.367636   9.224942
    27  Cu   4.284481   2.781855   4.922457   4.732525   4.682033
    28  Cl   4.689286   3.260814   5.050408   4.979948   5.443091
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223113   0.000000
     8  O    1.342146   2.195598   0.000000
     9  H    2.035197   3.083647   0.963964   0.000000
    10  N    2.439923   2.899068   3.501317   3.772285   0.000000
    11  H    2.138726   2.677928   3.206888   3.479111   2.109431
    12  H    3.206305   3.362673   4.398092   4.752566   1.035248
    13  H    3.215693   3.834222   4.174301   4.246405   1.094192
    14  H    5.710405   5.027986   6.781261   7.469004   4.597756
    15  C    5.611839   4.784450   6.793248   7.549730   4.729642
    16  H    7.795686   7.006634   9.011854   9.736553   6.618726
    17  H    7.591449   6.735062   8.658282   9.420876   6.661314
    18  C    7.078192   6.219848   8.233613   8.998387   6.125769
    19  H    6.089549   5.382490   7.379203   8.071312   4.936117
    20  O    3.863159   2.791170   4.897976   5.772304   4.021899
    21  C    5.114604   4.070894   6.139095   7.002484   4.956942
    22  N    4.738951   4.166981   6.033141   6.676817   3.473243
    23  H    5.553918   5.090367   6.883684   7.459657   4.080052
    24  O    5.939896   4.776055   6.830747   7.755342   6.192894
    25  H    7.121911   6.140347   8.257335   9.085237   6.506790
    26  H    6.739857   5.560155   7.672291   8.604017   6.980756
    27  Cu   2.721106   2.073767   3.985812   4.708204   2.330745
    28  Cl   3.425900   2.841913   4.699588   5.378407   3.368453
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.486942   0.000000
    13  H    2.230057   1.393758   0.000000
    14  H    5.935726   3.979205   5.308881   0.000000
    15  C    5.587711   4.017461   5.411118   1.417930   0.000000
    16  H    7.485696   5.746348   7.093832   2.797193   2.251753
    17  H    7.773318   5.970133   7.336642   2.137243   2.246544
    18  C    7.036143   5.360668   6.746433   2.023527   1.479947
    19  H    5.527546   4.039593   5.366614   2.568674   1.473678
    20  O    4.470620   3.771755   4.972687   2.875572   2.334755
    21  C    5.599397   4.529455   5.848708   2.263478   1.615286
    22  N    4.225229   2.609698   3.969235   2.337216   1.674034
    23  H    4.603230   3.096395   4.289481   3.211814   2.461440
    24  O    6.589609   5.841855   7.118487   3.496373   2.808476
    25  H    7.137896   5.798238   7.187748   2.773363   1.825309
    26  H    7.184625   6.546889   7.839970   4.201183   3.270208
    27  Cu   2.856044   2.091671   3.222635   3.281594   2.936688
    28  Cl   2.633142   3.011955   3.861074   4.597499   3.715958
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.794593   0.000000
    18  C    1.106253   1.105821   0.000000
    19  H    2.051963   3.075169   2.029297   0.000000
    20  O    4.515542   4.107878   3.608137   3.313758   0.000000
    21  C    3.532971   2.936669   2.525082   2.867166   1.288085
    22  N    3.277553   3.775510   2.937581   1.468206   2.633329
    23  H    3.263040   4.276606   3.323664   1.395908   3.727938
    24  O    4.200400   3.470644   3.215360   3.887037   2.203936
    25  H    1.783832   1.800794   1.107165   2.332168   3.412708
    26  H    4.184833   3.740186   3.377210   4.034967   3.045031
    27  Cu   5.083469   5.046873   4.416161   3.396220   1.780674
    28  Cl   5.492231   5.944874   5.054773   3.527991   2.807836
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.726226   0.000000
    23  H    3.727418   1.201897   0.000000
    24  O    1.411527   4.020167   4.899766   0.000000
    25  H    2.260717   3.301988   3.708889   2.520511   0.000000
    26  H    2.243692   4.483552   5.157519   1.107736   2.406512
    27  Cu   2.801953   2.102197   3.089934   3.945979   4.516982
    28  Cl   3.695317   2.652404   3.036989   4.520058   4.896804
                   26         27         28
    26  H    0.000000
    27  Cu   4.676932   0.000000
    28  Cl   4.866834   1.912153   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.171117   -0.984216   -0.345098
      2          6           0       -2.728937   -0.567788   -0.036601
      3          1           0       -4.875029   -0.488693    0.350642
      4          1           0       -4.284505   -2.077273   -0.216076
      5          1           0       -4.439189   -0.728823   -1.388908
      6          6           0       -2.504135    0.932980   -0.145510
      7          8           0       -1.404673    1.401401    0.114820
      8          8           0       -3.472518    1.785504   -0.515366
      9          1           0       -4.366197    1.501345   -0.738565
     10          7           0       -1.812835   -1.268154   -0.939447
     11          1           0       -2.511723   -0.866746    1.009945
     12          1           0       -0.981641   -1.834786   -0.694940
     13          1           0       -2.320006   -2.219524   -0.752552
     14          1           0        2.652078   -0.766859   -1.915466
     15          6           0        2.860112   -0.673361   -0.516000
     16          1           0        4.759383   -1.881281   -0.452039
     17          1           0        4.770329   -0.587095   -1.695232
     18          6           0        4.300167   -0.920418   -0.751472
     19          1           0        2.901817   -1.813248    0.417083
     20          8           0        1.356566    1.068464   -0.120431
     21          6           0        2.603897    0.917555   -0.404254
     22          7           0        1.525725   -1.557745   -0.026444
     23          1           0        1.741991   -2.572788    0.579753
     24          8           0        3.329018    2.034133    0.064642
     25          1           0        4.527238   -0.183245    0.042776
     26          1           0        4.066000    2.020878    0.891540
     27         29           0        0.012791   -0.099304   -0.083146
     28         17           0       -0.036987   -0.434429    1.798753
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0662685      0.3086367      0.2811217
 Leave Link  202 at Wed Jul 14 16:32:50 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1598.9908100135 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2122
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.42D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     117
 GePol: Fraction of low-weight points (<1% of avg)   =       5.51%
 GePol: Cavity surface area                          =    289.438 Ang**2
 GePol: Cavity volume                                =    305.105 Ang**3
 Leave Link  301 at Wed Jul 14 16:32:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.14D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  2.74D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   379   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 16:32:52 2021, MaxMem=  4294967296 cpu:        30.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 16:32:52 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985    0.001498   -0.000169    0.005188 Ang=   0.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7585 S= 0.5042
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.65497132963    
 Leave Link  401 at Wed Jul 14 16:32:56 2021, MaxMem=  4294967296 cpu:        57.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13508652.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2103.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.60D-15 for   1727    483.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    521.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.30D-12 for   1868   1860.
 E= -2746.96581077846    
 DIIS: error= 9.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.96581077846     IErMin= 1 ErrMin= 9.08D-03
 ErrMax= 9.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-01 BMatP= 1.76D-01
 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.423 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 GapD=    0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.13D-03 MaxDP=6.28D-01              OVMax= 2.67D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.67D-03    CP:  9.79D-01
 E= -2746.97814651718     Delta-E=       -0.012335738718 Rises=F Damp=F
 DIIS: error= 5.79D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.97814651718     IErMin= 2 ErrMin= 5.79D-04
 ErrMax= 5.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-03 BMatP= 1.76D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03
 Coeff-Com:  0.686D-02 0.993D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.682D-02 0.993D+00
 Gap=     0.210 Goal=   None    Shift=    0.000
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.51D-03 MaxDP=1.83D-01 DE=-1.23D-02 OVMax= 1.37D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.17D-03    CP:  9.81D-01  1.14D+00
 E= -2746.97864952835     Delta-E=       -0.000503011171 Rises=F Damp=F
 DIIS: error= 7.42D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.97864952835     IErMin= 2 ErrMin= 5.79D-04
 ErrMax= 7.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 2.96D-03
 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01
 Coeff-Com: -0.103D-01 0.535D+00 0.475D+00
 Coeff-En:   0.000D+00 0.221D+00 0.779D+00
 Coeff:     -0.278D-02 0.305D+00 0.698D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.197 Goal=   None    Shift=    0.000
 RMSDP=1.27D-03 MaxDP=2.37D-01 DE=-5.03D-04 OVMax= 6.95D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.54D-04    CP:  9.73D-01  1.09D+00  5.53D-01
 E= -2746.97914545978     Delta-E=       -0.000495931428 Rises=F Damp=F
 DIIS: error= 5.59D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.97914545978     IErMin= 4 ErrMin= 5.59D-04
 ErrMax= 5.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 2.96D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03
 Coeff-Com: -0.317D-02 0.432D-02 0.409D+00 0.590D+00
 Coeff-En:   0.000D+00 0.000D+00 0.244D+00 0.756D+00
 Coeff:     -0.315D-02 0.430D-02 0.408D+00 0.591D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=5.12D-04 MaxDP=7.78D-02 DE=-4.96D-04 OVMax= 5.50D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.75D-04    CP:  9.76D-01  1.12D+00  7.60D-01  6.91D-01
 E= -2746.97954083349     Delta-E=       -0.000395373716 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.97954083349     IErMin= 5 ErrMin= 1.65D-04
 ErrMax= 1.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.78D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
 Coeff-Com:  0.337D-04-0.904D-01 0.134D+00 0.326D+00 0.631D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.336D-04-0.903D-01 0.134D+00 0.325D+00 0.631D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=2.65D-02 DE=-3.95D-04 OVMax= 5.18D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.75D-01  1.12D+00  8.09D-01  8.47D-01  1.04D+00
 E= -2746.97965716034     Delta-E=       -0.000116326849 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.97965716034     IErMin= 6 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 1.15D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.641D-03-0.457D-01-0.940D-02 0.570D-01 0.287D+00 0.711D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.640D-03-0.456D-01-0.938D-02 0.569D-01 0.286D+00 0.711D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 Gap=     0.197 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.07D-02 DE=-1.16D-04 OVMax= 4.62D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.43D-05    CP:  9.75D-01  1.13D+00  8.21D-01  8.52D-01  1.33D+00
                    CP:  1.54D+00
 E= -2746.97976257139     Delta-E=       -0.000105411045 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.97976257139     IErMin= 6 ErrMin= 1.44D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 6.53D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.581D-06 0.737D-01-0.117D+00-0.258D+00-0.413D+00 0.179D+00
 Coeff-Com:  0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.580D-06 0.736D-01-0.117D+00-0.258D+00-0.412D+00 0.178D+00
 Coeff:      0.153D+01
 Gap=     0.212 Goal=   None    Shift=    0.000
 Gap=     0.197 Goal=   None    Shift=    0.000
 RMSDP=2.50D-04 MaxDP=2.44D-02 DE=-1.05D-04 OVMax= 1.14D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.55D-05    CP:  9.75D-01  1.13D+00  8.20D-01  9.39D-01  1.95D+00
                    CP:  3.00D+00  2.58D+00
 E= -2746.98000583397     Delta-E=       -0.000243262585 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.98000583397     IErMin= 8 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 5.57D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
 Coeff-Com: -0.877D-03 0.963D-01-0.426D-01-0.190D+00-0.512D+00-0.103D+01
 Coeff-Com:  0.117D+01 0.151D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.875D-03 0.962D-01-0.425D-01-0.189D+00-0.511D+00-0.103D+01
 Coeff:      0.117D+01 0.151D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.197 Goal=   None    Shift=    0.000
 RMSDP=4.98D-04 MaxDP=4.30D-02 DE=-2.43D-04 OVMax= 1.91D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.00D-04    CP:  9.74D-01  1.14D+00  8.29D-01  9.19D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00
 E= -2746.98037631129     Delta-E=       -0.000370477317 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.98037631129     IErMin= 9 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 4.92D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.591D-03-0.103D-01 0.100D+00 0.170D+00 0.110D+00-0.757D+00
 Coeff-Com: -0.942D+00 0.104D+01 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.590D-03-0.103D-01 0.999D-01 0.170D+00 0.110D+00-0.756D+00
 Coeff:     -0.941D+00 0.103D+01 0.129D+01
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=5.79D-04 MaxDP=5.58D-02 DE=-3.70D-04 OVMax= 2.20D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.66D-04    CP:  9.74D-01  1.15D+00  8.13D-01  8.95D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00
 E= -2746.98071189622     Delta-E=       -0.000335584926 Rises=F Damp=F
 DIIS: error= 9.78D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.98071189622     IErMin=10 ErrMin= 9.78D-05
 ErrMax= 9.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 3.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-04-0.486D-01 0.823D-01 0.197D+00 0.254D+00 0.567D-01
 Coeff-Com: -0.109D+01 0.105D+00 0.543D+00 0.903D+00
 Coeff:     -0.333D-04-0.486D-01 0.823D-01 0.197D+00 0.254D+00 0.567D-01
 Coeff:     -0.109D+01 0.105D+00 0.543D+00 0.903D+00
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=3.49D-04 MaxDP=3.73D-02 DE=-3.36D-04 OVMax= 1.05D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.64D-05    CP:  9.73D-01  1.16D+00  8.28D-01  8.04D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.54D+00
 E= -2746.98084159667     Delta-E=       -0.000129700451 Rises=F Damp=F
 DIIS: error= 8.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.98084159667     IErMin=11 ErrMin= 8.56D-05
 ErrMax= 8.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 2.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-03 0.180D-01-0.913D-01-0.176D+00-0.228D-01 0.310D+00
 Coeff-Com:  0.129D+01-0.115D+01-0.141D+01 0.287D-01 0.220D+01
 Coeff:      0.385D-03 0.180D-01-0.913D-01-0.176D+00-0.228D-01 0.310D+00
 Coeff:      0.129D+01-0.115D+01-0.141D+01 0.287D-01 0.220D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=9.12D-04 MaxDP=9.72D-02 DE=-1.30D-04 OVMax= 2.72D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.84D-04    CP:  9.71D-01  1.18D+00  8.39D-01  5.29D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2746.98108722202     Delta-E=       -0.000245625357 Rises=F Damp=F
 DIIS: error= 7.04D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.98108722202     IErMin=12 ErrMin= 7.04D-05
 ErrMax= 7.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-06 BMatP= 1.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-04 0.527D-01-0.792D-01-0.204D+00-0.175D+00-0.349D+00
 Coeff-Com:  0.129D+01-0.202D+00-0.667D+00-0.717D+00 0.651D+00 0.140D+01
 Coeff:     -0.776D-04 0.527D-01-0.792D-01-0.204D+00-0.175D+00-0.349D+00
 Coeff:      0.129D+01-0.202D+00-0.667D+00-0.717D+00 0.651D+00 0.140D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=8.50D-04 MaxDP=1.09D-01 DE=-2.46D-04 OVMax= 2.43D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.04D-04    CP:  9.69D-01  1.20D+00  8.33D-01  2.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.97D+00
 E= -2746.98120871105     Delta-E=       -0.000121489031 Rises=F Damp=F
 DIIS: error= 6.60D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.98120871105     IErMin=13 ErrMin= 6.60D-05
 ErrMax= 6.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 9.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03 0.501D-01-0.532D-01-0.144D+00-0.294D+00-0.910D-01
 Coeff-Com:  0.623D+00 0.546D+00-0.488D+00-0.712D+00-0.814D-01 0.943D+00
 Coeff-Com:  0.703D+00
 Coeff:     -0.193D-03 0.501D-01-0.532D-01-0.144D+00-0.294D+00-0.910D-01
 Coeff:      0.623D+00 0.546D+00-0.488D+00-0.712D+00-0.814D-01 0.943D+00
 Coeff:      0.703D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=2.90D-04 MaxDP=4.11D-02 DE=-1.21D-04 OVMax= 5.67D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-04    CP:  9.68D-01  1.21D+00  8.61D-01  1.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.26D+00  1.26D+00
 E= -2746.98123415418     Delta-E=       -0.000025443122 Rises=F Damp=F
 DIIS: error= 4.02D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.98123415418     IErMin=14 ErrMin= 4.02D-05
 ErrMax= 4.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 9.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.734D-04-0.891D-02 0.277D-01 0.618D-01 0.211D-01 0.219D-01
 Coeff-Com: -0.448D+00 0.335D+00 0.254D+00 0.104D+00-0.522D+00-0.327D+00
 Coeff-Com:  0.328D+00 0.115D+01
 Coeff:     -0.734D-04-0.891D-02 0.277D-01 0.618D-01 0.211D-01 0.219D-01
 Coeff:     -0.448D+00 0.335D+00 0.254D+00 0.104D+00-0.522D+00-0.327D+00
 Coeff:      0.328D+00 0.115D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=3.64D-04 MaxDP=4.92D-02 DE=-2.54D-05 OVMax= 9.88D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.94D-05    CP:  9.67D-01  1.21D+00  8.58D-01  5.89D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00  1.71D+00  1.33D+00
 E= -2746.98125802506     Delta-E=       -0.000023870884 Rises=F Damp=F
 DIIS: error= 3.00D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.98125802506     IErMin=15 ErrMin= 3.00D-05
 ErrMax= 3.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 3.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.313D-01 0.346D-01 0.999D-01 0.142D+00 0.185D+00
 Coeff-Com: -0.549D+00-0.140D+00 0.261D+00 0.468D+00-0.162D+00-0.762D+00
 Coeff-Com: -0.782D-01 0.261D+00 0.127D+01
 Coeff:      0.111D-03-0.313D-01 0.346D-01 0.999D-01 0.142D+00 0.185D+00
 Coeff:     -0.549D+00-0.140D+00 0.261D+00 0.468D+00-0.162D+00-0.762D+00
 Coeff:     -0.782D-01 0.261D+00 0.127D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=2.78D-04 MaxDP=3.47D-02 DE=-2.39D-05 OVMax= 7.71D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  9.66D-01  1.22D+00  8.67D-01 -2.95D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00  2.05D+00  1.73D+00  2.01D+00
 E= -2746.98126936812     Delta-E=       -0.000011343063 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.98126936812     IErMin=16 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.965D-02 0.325D-03 0.140D-01 0.345D-01 0.133D+00
 Coeff-Com: -0.394D-01-0.230D+00-0.567D-01 0.166D+00 0.222D+00-0.168D+00
 Coeff-Com: -0.653D-01-0.718D+00 0.517D+00 0.120D+01
 Coeff:      0.101D-03-0.965D-02 0.325D-03 0.140D-01 0.345D-01 0.133D+00
 Coeff:     -0.394D-01-0.230D+00-0.567D-01 0.166D+00 0.222D+00-0.168D+00
 Coeff:     -0.653D-01-0.718D+00 0.517D+00 0.120D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.27D-02 DE=-1.13D-05 OVMax= 4.47D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.36D-05    CP:  9.66D-01  1.22D+00  8.64D-01 -6.00D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00  1.91D+00  2.92D+00
                    CP:  1.85D+00
 E= -2746.98127416224     Delta-E=       -0.000004794113 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.98127416224     IErMin=17 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-04 0.212D-01-0.275D-01-0.696D-01-0.141D+00 0.185D-01
 Coeff-Com:  0.329D+00 0.106D+00-0.272D+00-0.290D+00 0.184D+00 0.474D+00
 Coeff-Com:  0.248D+00-0.658D+00-0.819D+00 0.512D+00 0.139D+01
 Coeff:     -0.355D-04 0.212D-01-0.275D-01-0.696D-01-0.141D+00 0.185D-01
 Coeff:      0.329D+00 0.106D+00-0.272D+00-0.290D+00 0.184D+00 0.474D+00
 Coeff:      0.248D+00-0.658D+00-0.819D+00 0.512D+00 0.139D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=7.50D-05 MaxDP=1.33D-02 DE=-4.79D-06 OVMax= 2.57D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.63D-05    CP:  9.65D-01  1.22D+00  8.66D-01 -6.62D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  2.10D+00  3.00D+00
                    CP:  2.89D+00  1.62D+00
 E= -2746.98127676506     Delta-E=       -0.000002602822 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.98127676506     IErMin=18 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 6.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-04 0.196D-02 0.189D-02 0.212D-02-0.165D-01-0.885D-02
 Coeff-Com: -0.290D-01 0.859D-01 0.364D-01-0.267D-01-0.162D+00 0.248D-01
 Coeff-Com:  0.279D+00 0.117D+00-0.251D+00-0.610D+00 0.101D+00 0.145D+01
 Coeff:     -0.285D-04 0.196D-02 0.189D-02 0.212D-02-0.165D-01-0.885D-02
 Coeff:     -0.290D-01 0.859D-01 0.364D-01-0.267D-01-0.162D+00 0.248D-01
 Coeff:      0.279D+00 0.117D+00-0.251D+00-0.610D+00 0.101D+00 0.145D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=6.46D-05 MaxDP=1.46D-02 DE=-2.60D-06 OVMax= 2.01D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  9.65D-01  1.22D+00  8.55D-01 -6.27D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  1.80D+00
 E= -2746.98127787923     Delta-E=       -0.000001114171 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.98127787923     IErMin=19 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 6.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-05-0.589D-02 0.928D-02 0.226D-01 0.322D-01 0.346D-02
 Coeff-Com: -0.119D+00 0.911D-02 0.950D-01 0.772D-01-0.127D+00-0.153D+00
 Coeff-Com:  0.720D-01 0.232D+00 0.123D+00-0.406D+00-0.368D+00 0.688D+00
 Coeff-Com:  0.813D+00
 Coeff:      0.253D-05-0.589D-02 0.928D-02 0.226D-01 0.322D-01 0.346D-02
 Coeff:     -0.119D+00 0.911D-02 0.950D-01 0.772D-01-0.127D+00-0.153D+00
 Coeff:      0.720D-01 0.232D+00 0.123D+00-0.406D+00-0.368D+00 0.688D+00
 Coeff:      0.813D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=5.25D-03 DE=-1.11D-06 OVMax= 7.53D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.24D-06    CP:  9.65D-01  1.22D+00  8.53D-01 -6.64D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  2.27D+00  2.05D+00  1.40D+00
 E= -2746.98127803087     Delta-E=       -0.000000151641 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127803087     IErMin=20 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 6.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-05-0.179D-02 0.191D-02 0.459D-02 0.103D-01 0.442D-02
 Coeff-Com: -0.226D-01-0.144D-01 0.123D-01 0.189D-01 0.183D-01-0.460D-01
 Coeff-Com: -0.617D-01 0.299D-01 0.859D-01 0.804D-01-0.131D+00-0.182D+00
 Coeff-Com:  0.243D+00 0.950D+00
 Coeff:      0.734D-05-0.179D-02 0.191D-02 0.459D-02 0.103D-01 0.442D-02
 Coeff:     -0.226D-01-0.144D-01 0.123D-01 0.189D-01 0.183D-01-0.460D-01
 Coeff:     -0.617D-01 0.299D-01 0.859D-01 0.804D-01-0.131D+00-0.182D+00
 Coeff:      0.243D+00 0.950D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=6.89D-06 MaxDP=1.05D-03 DE=-1.52D-07 OVMax= 1.75D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.98127806771     Delta-E=       -0.000000036837 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127806771     IErMin=20 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 2.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.201D-02-0.517D-02-0.350D-02-0.597D-02 0.300D-01
 Coeff-Com: -0.125D-01-0.188D-01-0.173D-01 0.377D-01 0.404D-01-0.355D-01
 Coeff-Com: -0.465D-01-0.963D-02 0.113D+00 0.488D-01-0.216D+00-0.250D+00
 Coeff-Com:  0.159D+00 0.119D+01
 Coeff:      0.114D-02-0.201D-02-0.517D-02-0.350D-02-0.597D-02 0.300D-01
 Coeff:     -0.125D-01-0.188D-01-0.173D-01 0.377D-01 0.404D-01-0.355D-01
 Coeff:     -0.465D-01-0.963D-02 0.113D+00 0.488D-01-0.216D+00-0.250D+00
 Coeff:      0.159D+00 0.119D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=7.17D-06 MaxDP=1.57D-03 DE=-3.68D-08 OVMax= 1.33D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.20D-06    CP:  1.00D+00
 E= -2746.98127809010     Delta-E=       -0.000000022394 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127809010     IErMin=19 ErrMin= 1.67D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03-0.126D-03 0.839D-03-0.422D-02 0.226D-02-0.424D-04
 Coeff-Com:  0.217D-04-0.438D-02 0.808D-03 0.141D-01-0.842D-02 0.983D-02
 Coeff-Com: -0.146D-01-0.790D-02 0.283D-01 0.297D-01-0.181D+00-0.342D+00
 Coeff-Com:  0.548D+00 0.929D+00
 Coeff:     -0.130D-03-0.126D-03 0.839D-03-0.422D-02 0.226D-02-0.424D-04
 Coeff:      0.217D-04-0.438D-02 0.808D-03 0.141D-01-0.842D-02 0.983D-02
 Coeff:     -0.146D-01-0.790D-02 0.283D-01 0.297D-01-0.181D+00-0.342D+00
 Coeff:      0.548D+00 0.929D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=7.60D-04 DE=-2.24D-08 OVMax= 8.04D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.49D-06    CP:  1.00D+00  1.15D+00
 E= -2746.98127810277     Delta-E=       -0.000000012669 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127810277     IErMin=20 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 9.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-03-0.218D-03-0.272D-02-0.128D-02 0.582D-02 0.406D-02
 Coeff-Com: -0.494D-03-0.110D-01-0.435D-02 0.226D-02 0.341D-01-0.107D-01
 Coeff-Com: -0.613D-01-0.889D-02 0.140D+00 0.656D-01-0.226D+00-0.417D+00
 Coeff-Com:  0.574D-01 0.143D+01
 Coeff:      0.271D-03-0.218D-03-0.272D-02-0.128D-02 0.582D-02 0.406D-02
 Coeff:     -0.494D-03-0.110D-01-0.435D-02 0.226D-02 0.341D-01-0.107D-01
 Coeff:     -0.613D-01-0.889D-02 0.140D+00 0.656D-01-0.226D+00-0.417D+00
 Coeff:      0.574D-01 0.143D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.199 Goal=   None    Shift=    0.000
 RMSDP=4.74D-06 MaxDP=7.07D-04 DE=-1.27D-08 OVMax= 9.73D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00  1.06D+00  2.24D+00
 E= -2746.98127811342     Delta-E=       -0.000000010644 Rises=F Damp=F
 DIIS: error= 6.16D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127811342     IErMin=20 ErrMin= 6.16D-07
 ErrMax= 6.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 8.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.121D-02 0.180D-02-0.376D-02 0.118D-02 0.336D-02
 Coeff-Com: -0.231D-03-0.480D-02 0.924D-03-0.203D-02 0.787D-02-0.887D-02
 Coeff-Com: -0.107D-01 0.446D-03 0.104D+00 0.133D+00-0.349D+00-0.594D+00
 Coeff-Com:  0.269D+00 0.145D+01
 Coeff:      0.108D-02-0.121D-02 0.180D-02-0.376D-02 0.118D-02 0.336D-02
 Coeff:     -0.231D-03-0.480D-02 0.924D-03-0.203D-02 0.787D-02-0.887D-02
 Coeff:     -0.107D-01 0.446D-03 0.104D+00 0.133D+00-0.349D+00-0.594D+00
 Coeff:      0.269D+00 0.145D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=4.68D-06 MaxDP=8.03D-04 DE=-1.06D-08 OVMax= 1.05D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  1.00D+00  1.26D+00  3.00D+00  1.82D+00
 E= -2746.98127811871     Delta-E=       -0.000000005291 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127811871     IErMin=20 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02 0.193D-03-0.952D-03-0.960D-03 0.124D-02 0.107D-02
 Coeff-Com: -0.130D-02 0.120D-02-0.905D-02 0.357D-02 0.128D-01 0.533D-02
 Coeff-Com: -0.350D-01 0.660D-02 0.744D-01 0.340D-01-0.101D+00-0.349D+00
 Coeff-Com:  0.200D+00 0.116D+01
 Coeff:      0.107D-02 0.193D-03-0.952D-03-0.960D-03 0.124D-02 0.107D-02
 Coeff:     -0.130D-02 0.120D-02-0.905D-02 0.357D-02 0.128D-01 0.533D-02
 Coeff:     -0.350D-01 0.660D-02 0.744D-01 0.340D-01-0.101D+00-0.349D+00
 Coeff:      0.200D+00 0.116D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=3.58D-04 DE=-5.29D-09 OVMax= 4.24D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.00D+00  1.19D+00  3.00D+00  2.08D+00  1.89D+00
 E= -2746.98127811952     Delta-E=       -0.000000000819 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127811952     IErMin=19 ErrMin= 3.00D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 2.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-03-0.230D-03-0.305D-03-0.280D-03-0.279D-03 0.129D-02
 Coeff-Com:  0.289D-02-0.340D-02-0.757D-03 0.198D-02 0.435D-02-0.924D-02
 Coeff-Com: -0.231D-01-0.225D-01 0.800D-01 0.181D+00-0.722D-01-0.414D+00
 Coeff-Com:  0.341D-01 0.124D+01
 Coeff:      0.449D-03-0.230D-03-0.305D-03-0.280D-03-0.279D-03 0.129D-02
 Coeff:      0.289D-02-0.340D-02-0.757D-03 0.198D-02 0.435D-02-0.924D-02
 Coeff:     -0.231D-01-0.225D-01 0.800D-01 0.181D+00-0.722D-01-0.414D+00
 Coeff:      0.341D-01 0.124D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=5.68D-07 MaxDP=7.05D-05 DE=-8.19D-10 OVMax= 1.50D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  1.00D+00  1.26D+00  3.00D+00  2.10D+00  1.89D+00
                    CP:  8.68D-01
 E= -2746.98127811993     Delta-E=       -0.000000000406 Rises=F Damp=F
 DIIS: error= 7.83D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127811993     IErMin=20 ErrMin= 7.83D-08
 ErrMax= 7.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 2.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.418D-03 0.108D-03-0.175D-03-0.968D-03-0.237D-03 0.132D-02
 Coeff-Com:  0.211D-02-0.119D-02-0.476D-02-0.258D-03 0.115D-01-0.190D-02
 Coeff-Com: -0.295D-01-0.165D-01 0.667D-01 0.111D+00-0.149D+00-0.307D+00
 Coeff-Com:  0.196D+00 0.112D+01
 Coeff:      0.418D-03 0.108D-03-0.175D-03-0.968D-03-0.237D-03 0.132D-02
 Coeff:      0.211D-02-0.119D-02-0.476D-02-0.258D-03 0.115D-01-0.190D-02
 Coeff:     -0.295D-01-0.165D-01 0.667D-01 0.111D+00-0.149D+00-0.307D+00
 Coeff:      0.196D+00 0.112D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=6.44D-05 DE=-4.06D-10 OVMax= 1.37D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.81D-08    CP:  1.00D+00  1.23D+00  3.00D+00  2.11D+00  1.78D+00
                    CP:  9.26D-01  1.53D+00
 E= -2746.98127811982     Delta-E=        0.000000000110 Rises=F Damp=F
 DIIS: error= 9.44D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.98127811993     IErMin=19 ErrMin= 7.83D-08
 ErrMax= 9.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 5.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.391D-05 0.178D-03 0.134D-04-0.432D-03-0.390D-03 0.485D-03
 Coeff-Com:  0.151D-05-0.298D-03-0.699D-03 0.230D-02 0.628D-02 0.441D-02
 Coeff-Com: -0.285D-01-0.356D-01 0.502D-01 0.825D-01-0.950D-01-0.426D+00
 Coeff-Com:  0.372D+00 0.107D+01
 Coeff:     -0.391D-05 0.178D-03 0.134D-04-0.432D-03-0.390D-03 0.485D-03
 Coeff:      0.151D-05-0.298D-03-0.699D-03 0.230D-02 0.628D-02 0.441D-02
 Coeff:     -0.285D-01-0.356D-01 0.502D-01 0.825D-01-0.950D-01-0.426D+00
 Coeff:      0.372D+00 0.107D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=1.65D-05 DE= 1.10D-10 OVMax= 4.56D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  1.00D+00  1.24D+00  3.00D+00  2.08D+00  1.78D+00
                    CP:  8.99D-01  1.88D+00  1.00D+00
 E= -2746.98127811987     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.98127811993     IErMin=20 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 5.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-04 0.907D-04-0.240D-03-0.329D-03 0.122D-03 0.297D-03
 Coeff-Com:  0.125D-03-0.972D-03-0.441D-03 0.585D-02 0.109D-01-0.165D-01
 Coeff-Com: -0.389D-01-0.227D-02 0.825D-01 0.621D-01-0.214D+00-0.196D+00
 Coeff-Com:  0.333D+00 0.975D+00
 Coeff:      0.507D-04 0.907D-04-0.240D-03-0.329D-03 0.122D-03 0.297D-03
 Coeff:      0.125D-03-0.972D-03-0.441D-03 0.585D-02 0.109D-01-0.165D-01
 Coeff:     -0.389D-01-0.227D-02 0.825D-01 0.621D-01-0.214D+00-0.196D+00
 Coeff:      0.333D+00 0.975D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=8.83D-08 MaxDP=7.53D-06 DE=-5.28D-11 OVMax= 3.75D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.18D-08    CP:  1.00D+00  1.24D+00  3.00D+00  2.07D+00  1.75D+00
                    CP:  8.96D-01  1.98D+00  1.24D+00  1.21D+00
 E= -2746.98127811995     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127811995     IErMin=20 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 6.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-03-0.128D-04 0.300D-03 0.290D-03 0.890D-04-0.101D-02
 Coeff-Com: -0.321D-03 0.165D-02-0.512D-03-0.322D-02 0.367D-02 0.106D-01
 Coeff-Com: -0.121D-01-0.253D-01 0.518D-01 0.156D+00-0.226D+00-0.470D+00
 Coeff-Com:  0.154D+00 0.136D+01
 Coeff:     -0.152D-03-0.128D-04 0.300D-03 0.290D-03 0.890D-04-0.101D-02
 Coeff:     -0.321D-03 0.165D-02-0.512D-03-0.322D-02 0.367D-02 0.106D-01
 Coeff:     -0.121D-01-0.253D-01 0.518D-01 0.156D+00-0.226D+00-0.470D+00
 Coeff:      0.154D+00 0.136D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.44D-05 DE=-7.37D-11 OVMax= 2.08D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.25D+00  3.00D+00  2.06D+00  1.75D+00
                    CP:  8.69D-01  2.03D+00  1.29D+00  1.79D+00  1.45D+00
 E= -2746.98127811994     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.98127811995     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03-0.210D-03 0.497D-03 0.121D-03-0.259D-03-0.278D-03
 Coeff-Com:  0.112D-02-0.570D-03-0.383D-02 0.188D-02 0.118D-01 0.909D-02
 Coeff-Com: -0.345D-01-0.400D-01 0.997D-01 0.128D+00-0.223D+00-0.524D+00
 Coeff-Com:  0.360D+00 0.121D+01
 Coeff:     -0.108D-03-0.210D-03 0.497D-03 0.121D-03-0.259D-03-0.278D-03
 Coeff:      0.112D-02-0.570D-03-0.383D-02 0.188D-02 0.118D-01 0.909D-02
 Coeff:     -0.345D-01-0.400D-01 0.997D-01 0.128D+00-0.223D+00-0.524D+00
 Coeff:      0.360D+00 0.121D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=9.65D-08 MaxDP=1.73D-05 DE= 5.46D-12 OVMax= 1.62D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  1.26D+00  3.00D+00  2.06D+00  1.78D+00
                    CP:  8.85D-01  1.98D+00  1.28D+00  2.06D+00  1.75D+00
                    CP:  1.93D+00
 E= -2746.98127811991     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.98127811995     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 2.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03 0.209D-03-0.618D-04-0.196D-03-0.350D-04 0.897D-03
 Coeff-Com:  0.162D-03-0.192D-02-0.231D-02 0.248D-04 0.104D-01-0.513D-03
 Coeff-Com: -0.319D-01-0.149D-01 0.117D+00 0.679D-01-0.240D+00-0.248D+00
 Coeff-Com:  0.344D+00 0.999D+00
 Coeff:     -0.122D-03 0.209D-03-0.618D-04-0.196D-03-0.350D-04 0.897D-03
 Coeff:      0.162D-03-0.192D-02-0.231D-02 0.248D-04 0.104D-01-0.513D-03
 Coeff:     -0.319D-01-0.149D-01 0.117D+00 0.679D-01-0.240D+00-0.248D+00
 Coeff:      0.344D+00 0.999D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=7.28D-06 DE= 3.18D-11 OVMax= 6.36D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  6.60D-09    CP:  1.00D+00  1.26D+00  3.00D+00  2.06D+00  1.79D+00
                    CP:  8.91D-01  1.96D+00  1.26D+00  2.11D+00  1.91D+00
                    CP:  2.42D+00  1.32D+00
 E= -2746.98127811994     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 4.19D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2746.98127811995     IErMin=20 ErrMin= 4.19D-09
 ErrMax= 4.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 6.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-04 0.117D-04-0.227D-04-0.111D-03-0.331D-04 0.745D-03
 Coeff-Com:  0.137D-02-0.246D-02-0.551D-02 0.178D-02 0.133D-01-0.112D-02
 Coeff-Com: -0.422D-01 0.498D-02 0.999D-01 0.895D-01-0.206D+00-0.318D+00
 Coeff-Com:  0.358D+00 0.101D+01
 Coeff:     -0.350D-04 0.117D-04-0.227D-04-0.111D-03-0.331D-04 0.745D-03
 Coeff:      0.137D-02-0.246D-02-0.551D-02 0.178D-02 0.133D-01-0.112D-02
 Coeff:     -0.422D-01 0.498D-02 0.999D-01 0.895D-01-0.206D+00-0.318D+00
 Coeff:      0.358D+00 0.101D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=8.00D-06 DE=-3.09D-11 OVMax= 1.04D-06

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  5.95D-09    CP:  1.00D+00  1.26D+00  3.00D+00  2.06D+00  1.81D+00
                    CP:  8.93D-01  1.94D+00  1.21D+00  2.19D+00  1.94D+00
                    CP:  2.65D+00  1.71D+00  1.23D+00
 E= -2746.98127812000     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 2.71D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98127812000     IErMin=20 ErrMin= 2.71D-09
 ErrMax= 2.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-14 BMatP= 1.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-05-0.779D-06-0.799D-04-0.115D-03 0.297D-03 0.784D-03
 Coeff-Com: -0.925D-03-0.288D-02 0.231D-03 0.750D-02 0.231D-02-0.239D-01
 Coeff-Com: -0.860D-02 0.472D-01 0.746D-01-0.662D-01-0.211D+00 0.203D-02
 Coeff-Com:  0.449D+00 0.729D+00
 Coeff:      0.587D-05-0.779D-06-0.799D-04-0.115D-03 0.297D-03 0.784D-03
 Coeff:     -0.925D-03-0.288D-02 0.231D-03 0.750D-02 0.231D-02-0.239D-01
 Coeff:     -0.860D-02 0.472D-01 0.746D-01-0.662D-01-0.211D+00 0.203D-02
 Coeff:      0.449D+00 0.729D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=6.52D-09 MaxDP=1.25D-06 DE=-6.28D-11 OVMax= 1.02D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  2.02D-09    CP:  1.00D+00  1.26D+00  3.00D+00  2.06D+00  1.81D+00
                    CP:  8.92D-01  1.94D+00  1.21D+00  2.17D+00  1.97D+00
                    CP:  2.70D+00  1.81D+00  1.48D+00  1.11D+00
 E= -2746.98127811995     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.98D-09 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.98127812000     IErMin=20 ErrMin= 1.98D-09
 ErrMax= 1.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 4.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-04 0.308D-04-0.481D-04-0.159D-03-0.185D-03 0.551D-03
 Coeff-Com:  0.121D-02-0.812D-03-0.305D-02 0.249D-02 0.928D-02-0.825D-02
 Coeff-Com: -0.229D-01-0.229D-02 0.541D-01 0.468D-01-0.157D+00-0.222D+00
 Coeff-Com:  0.302D+00 0.999D+00
 Coeff:      0.271D-04 0.308D-04-0.481D-04-0.159D-03-0.185D-03 0.551D-03
 Coeff:      0.121D-02-0.812D-03-0.305D-02 0.249D-02 0.928D-02-0.825D-02
 Coeff:     -0.229D-01-0.229D-02 0.541D-01 0.468D-01-0.157D+00-0.222D+00
 Coeff:      0.302D+00 0.999D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.198 Goal=   None    Shift=    0.000
 RMSDP=4.93D-09 MaxDP=5.33D-07 DE= 5.09D-11 OVMax= 1.84D-07

 Error on total polarization charges =  0.01454
 SCF Done:  E(UBHandHLYP) =  -2746.98127812     A.U. after   35 cycles
            NFock= 35  Conv=0.49D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7606 S= 0.5053
 <L.S>= 0.000000000000E+00
 KE= 2.738051227598D+03 PE=-9.705787812426D+03 EE= 2.621764496695D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7606,   after     0.7501
 Leave Link  502 at Wed Jul 14 16:38:03 2021, MaxMem=  4294967296 cpu:      4870.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.22524512D+03


 **** Warning!!: The largest beta MO coefficient is  0.22003119D+03

 Leave Link  801 at Wed Jul 14 16:38:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 16:38:06 2021, MaxMem=  4294967296 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 16:38:06 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     216
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 16:42:31 2021, MaxMem=  4294967296 cpu:      4151.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D+02 2.50D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 2.40D+01 6.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+00 1.85D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.74D-02 2.26D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 2.10D-04 1.74D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-06 1.17D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-08 1.31D-05.
     50 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.12D-10 9.20D-07.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.71D-12 7.08D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.65D-14 8.27D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.55D-16 2.19D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-15 3.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.03D-14
 Solved reduced A of dimension   651 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      187.41 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 17:00:28 2021, MaxMem=  4294967296 cpu:     17146.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     216
 Leave Link  701 at Wed Jul 14 17:00:36 2021, MaxMem=  4294967296 cpu:       131.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 17:00:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 17:04:07 2021, MaxMem=  4294967296 cpu:      3351.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.99194696D+00-3.00263521D+00-1.36525015D+00
 Polarizability= 2.24026186D+02 4.36706201D-01 1.74607477D+02
                -3.69060236D+00-4.15421291D-02 1.63601043D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.006290646    0.000237663    0.005089789
      2        6          -0.008142988   -0.029026676   -0.004018357
      3        1          -0.004893319    0.013201422    0.001055559
      4        1           0.010790772   -0.001521430   -0.009309779
      5        1          -0.010759664   -0.007988916   -0.002689609
      6        6           0.023883984   -0.009759625    0.000532488
      7        8           0.015823290    0.003986769    0.022718777
      8        8          -0.019904379    0.006401432   -0.015829900
      9        1          -0.016169842    0.004185125   -0.000487716
     10        7          -0.043497076    0.002445390    0.084188542
     11        1           0.017253201    0.002697555   -0.002082236
     12        1           0.009625670   -0.018805638   -0.030825276
     13        1           0.037903610    0.032579453   -0.019161689
     14        1          -0.029311439   -0.071732936   -0.027075991
     15        6           0.111705746    0.105632870    0.086337077
     16        1           0.014983612   -0.005165421    0.003323969
     17        1          -0.001083515   -0.016978035    0.012755837
     18        6          -0.049186398   -0.011631971   -0.072123033
     19        1           0.052852272   -0.026042237    0.028759554
     20        8           0.019938031    0.112978660   -0.107296855
     21        6          -0.029907932   -0.166211668    0.017874887
     22        7          -0.110274290    0.053371040   -0.046519509
     23        1           0.073214414    0.011316200   -0.019060628
     24        8          -0.056308031    0.018288881   -0.002126764
     25        1          -0.028107857    0.037942935   -0.017248461
     26        1           0.048592056    0.030124544    0.076338231
     27       29           0.040371011    0.048926861    0.057658133
     28       17          -0.075681584   -0.119452246   -0.020777040
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.166211668 RMS     0.047258250
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 17:04:07 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.142007507 RMS     0.027572376
 Search for a local minimum.
 Step number   2 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27572D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.66D-02 DEPred=-8.65D-02 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 3.35D-01 DXNew= 5.0454D-01 1.0041D+00
 Trust test= 1.00D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.602 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.12106477 RMS(Int)=  0.00826796
 Iteration  2 RMS(Cart)=  0.01095320 RMS(Int)=  0.00494168
 Iteration  3 RMS(Cart)=  0.00047211 RMS(Int)=  0.00493163
 Iteration  4 RMS(Cart)=  0.00001972 RMS(Int)=  0.00493162
 Iteration  5 RMS(Cart)=  0.00000088 RMS(Int)=  0.00493162
 ITry= 1 IFail=0 DXMaxC= 5.19D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89595  -0.00603  -0.00621   0.00000  -0.00621   2.88974
    R2        2.09162  -0.01410  -0.01560   0.00000  -0.01560   2.07602
    R3        2.09093  -0.01430  -0.01658   0.00000  -0.01658   2.07435
    R4        2.09293  -0.01351  -0.01379   0.00000  -0.01379   2.07914
    R5        2.87506   0.00508   0.00110   0.00000   0.00110   2.87616
    R6        2.76758   0.01658  -0.00013   0.00000  -0.00013   2.76745
    R7        2.09735  -0.01399  -0.01355   0.00000  -0.01355   2.08380
    R8        2.31135   0.00800   0.00804   0.00000   0.00804   2.31939
    R9        2.53629  -0.03998  -0.04393   0.00000  -0.04393   2.49236
   R10        3.91885   0.01486  -0.09404   0.00000  -0.09404   3.82481
   R11        1.82163  -0.00660  -0.00559   0.00000  -0.00559   1.81604
   R12        1.95634  -0.00655  -0.01137   0.00000  -0.01137   1.94497
   R13        2.06772  -0.04327  -0.06171   0.00000  -0.06171   2.00602
   R14        2.67950  -0.07939  -0.17720   0.00000  -0.17720   2.50230
   R15        2.79669   0.07119   0.07076   0.00000   0.07076   2.86745
   R16        2.78485  -0.02926  -0.16696   0.00000  -0.16655   2.61830
   R17        3.05245  -0.04079  -0.06504   0.00000  -0.06470   2.98775
   R18        3.16347  -0.02346   0.04371   0.00000   0.04255   3.20601
   R19        2.09052  -0.01486  -0.01730   0.00000  -0.01730   2.07321
   R20        2.08970  -0.01777  -0.01926   0.00000  -0.01926   2.07044
   R21        2.09224  -0.00981  -0.01527   0.00000  -0.01527   2.07696
   R22        2.77451  -0.03748  -0.05376   0.00000  -0.04842   2.72609
   R23        2.63788  -0.01741   0.08402   0.00000   0.07994   2.71782
   R24        2.43413  -0.07876  -0.10208   0.00000  -0.10222   2.33190
   R25        3.36499   0.07375   0.16346   0.00000   0.16316   3.52815
   R26        2.66740  -0.07977  -0.07911   0.00000  -0.07911   2.58829
   R27        2.27126  -0.06721  -0.18873   0.00000  -0.18831   2.08294
   R28        3.97258   0.02140  -0.11953   0.00000  -0.11987   3.85271
   R29        2.09332  -0.09325  -0.14592   0.00000  -0.14592   1.94740
   R30        3.61345   0.14201   0.10702   0.00000   0.10702   3.72046
    A1        1.92869  -0.00033   0.00537   0.00000   0.00536   1.93405
    A2        1.91921   0.00004  -0.00232   0.00000  -0.00231   1.91690
    A3        1.93355   0.00257   0.00306   0.00000   0.00305   1.93660
    A4        1.87947  -0.00070  -0.00253   0.00000  -0.00253   1.87694
    A5        1.91267  -0.00048  -0.00160   0.00000  -0.00163   1.91104
    A6        1.88904  -0.00122  -0.00229   0.00000  -0.00229   1.88674
    A7        1.97435  -0.00278  -0.00962   0.00000  -0.00962   1.96473
    A8        1.91200  -0.00411   0.00612   0.00000   0.00611   1.91811
    A9        1.87633   0.00216   0.00020   0.00000   0.00014   1.87647
   A10        1.91258   0.00368  -0.00009   0.00000  -0.00006   1.91252
   A11        1.87999  -0.00369  -0.00134   0.00000  -0.00136   1.87862
   A12        1.90716   0.00505   0.00508   0.00000   0.00506   1.91223
   A13        2.08905   0.05740   0.03839   0.00000   0.03839   2.12743
   A14        2.14087  -0.03193  -0.01690   0.00000  -0.01690   2.12396
   A15        2.05326  -0.02548  -0.02147   0.00000  -0.02148   2.03179
   A16        1.89332   0.08514   0.08638   0.00000   0.08638   1.97970
   A17        2.14775  -0.02794  -0.03957   0.00000  -0.03957   2.10818
   A18        2.23747  -0.04791  -0.25876   0.00000  -0.25362   1.98384
   A19        1.59136   0.03534   0.09865   0.00000   0.11645   1.70781
   A20        1.42621  -0.00070   0.01880   0.00000   0.06382   1.49002
   A21        1.54551   0.01525   0.01760   0.00000   0.01655   1.56206
   A22        2.18716   0.00297   0.01421   0.00000   0.01439   2.20154
   A23        1.68097   0.00211   0.02612   0.00000   0.02517   1.70614
   A24        1.70808  -0.00624  -0.02467   0.00000  -0.02368   1.68440
   A25        1.51485  -0.01291   0.00277   0.00000   0.00483   1.51968
   A26        1.90685   0.01952   0.02984   0.00000   0.03021   1.93706
   A27        2.39493  -0.01974  -0.01742   0.00000  -0.01894   2.37600
   A28        2.37823  -0.00944  -0.05142   0.00000  -0.05261   2.32562
   A29        1.95375  -0.00248  -0.01508   0.00000  -0.01412   1.93963
   A30        2.10116  -0.00794  -0.01111   0.00000  -0.01167   2.08949
   A31        2.09345  -0.01752  -0.03588   0.00000  -0.03606   2.05739
   A32        1.54507   0.07326   0.08386   0.00000   0.08460   1.62967
   A33        1.89265   0.01119   0.02376   0.00000   0.02307   1.91571
   A34        1.87445  -0.03053  -0.03124   0.00000  -0.03134   1.84311
   A35        1.90111  -0.02603  -0.02477   0.00000  -0.02323   1.87789
   A36        2.06139  -0.01097  -0.00862   0.00000  -0.00565   2.05574
   A37        2.28969  -0.01755  -0.02333   0.00000  -0.02503   2.26466
   A38        1.85900   0.03615   0.03476   0.00000   0.03530   1.89430
   A39        2.37547  -0.03937  -0.07585   0.00000  -0.07667   2.29880
   A40        1.90878   0.00840   0.04571   0.00000   0.04762   1.95640
   A41        2.03782   0.01385   0.01796   0.00000   0.02074   2.05856
   A42        1.77141   0.00157   0.03016   0.00000   0.03034   1.80175
   A43        2.50381  -0.00238  -0.06142   0.00000  -0.06209   2.44173
   A44        2.38768  -0.01417  -0.06079   0.00000  -0.06478   2.32290
   A45        2.18987  -0.03654  -0.04580   0.00000  -0.04580   2.14407
   A46        1.61405   0.01458   0.04302   0.00000   0.04346   1.65751
   A47        1.58588  -0.00001  -0.00919   0.00000  -0.01081   1.57507
   A48        1.48311  -0.01656  -0.01018   0.00000  -0.01141   1.47170
   A49        1.72661   0.01467   0.05155   0.00000   0.05205   1.77866
   A50        1.44103   0.03423   0.06548   0.00000   0.06530   1.50633
   A51        3.09716  -0.00198   0.03284   0.00000   0.03205   3.12921
   A52        3.01786   0.03336   0.05804   0.00000   0.05922   3.07707
    D1       -1.03440   0.00121   0.00179   0.00000   0.00177  -1.03263
    D2        3.10950   0.00142   0.00407   0.00000   0.00407   3.11358
    D3        1.03890  -0.00359  -0.00549   0.00000  -0.00550   1.03340
    D4       -3.10691   0.00226   0.00303   0.00000   0.00302  -3.10389
    D5        1.03699   0.00246   0.00531   0.00000   0.00533   1.04232
    D6       -1.03362  -0.00254  -0.00424   0.00000  -0.00424  -1.03786
    D7        1.08887   0.00212   0.00543   0.00000   0.00543   1.09430
    D8       -1.05041   0.00232   0.00771   0.00000   0.00773  -1.04268
    D9       -3.12102  -0.00268  -0.00185   0.00000  -0.00184  -3.12285
   D10        3.10373  -0.00013   0.01273   0.00000   0.01276   3.11649
   D11       -0.03327   0.00156   0.00661   0.00000   0.00658  -0.02669
   D12       -1.04050  -0.00468   0.01389   0.00000   0.01393  -1.02657
   D13        2.10569  -0.00298   0.00776   0.00000   0.00774   2.11343
   D14        1.03255   0.00129   0.01915   0.00000   0.01917   1.05173
   D15       -2.10445   0.00299   0.01303   0.00000   0.01299  -2.09146
   D16       -2.21960  -0.01656  -0.07251   0.00000  -0.05888  -2.27847
   D17       -0.81679   0.01601   0.09428   0.00000   0.08061  -0.73618
   D18        1.88797  -0.01276  -0.06450   0.00000  -0.05085   1.83712
   D19       -2.99241   0.01981   0.10229   0.00000   0.08864  -2.90377
   D20       -0.16820  -0.01340  -0.06581   0.00000  -0.05214  -0.22033
   D21        1.23461   0.01918   0.10099   0.00000   0.08735   1.32196
   D22        0.38683  -0.00306  -0.02892   0.00000  -0.02895   0.35788
   D23       -2.75913  -0.00471  -0.02310   0.00000  -0.02307  -2.78221
   D24       -0.00552  -0.00035   0.00748   0.00000   0.00736   0.00184
   D25        3.14057   0.00111   0.00123   0.00000   0.00135  -3.14126
   D26        2.86426  -0.01842  -0.03488   0.00000  -0.03496   2.82930
   D27       -1.69148  -0.00341   0.01735   0.00000   0.01743  -1.67405
   D28       -1.90586   0.00937   0.01807   0.00000   0.01786  -1.88800
   D29        0.52982  -0.00891  -0.01062   0.00000  -0.01034   0.51949
   D30        2.46848   0.00172   0.00536   0.00000   0.00487   2.47334
   D31        0.28437   0.01194   0.03055   0.00000   0.03071   0.31508
   D32        2.72006  -0.00634   0.00185   0.00000   0.00251   2.72257
   D33       -1.62448   0.00429   0.01783   0.00000   0.01771  -1.60676
   D34        2.69865   0.00157  -0.01563   0.00000  -0.01591   2.68274
   D35       -1.14885  -0.01671  -0.04432   0.00000  -0.04410  -1.19295
   D36        0.78980  -0.00608  -0.02834   0.00000  -0.02890   0.76090
   D37       -0.15995   0.01352  -0.00218   0.00000  -0.00214  -0.16209
   D38        2.27573  -0.00476  -0.03088   0.00000  -0.03034   2.24540
   D39       -2.06880   0.00587  -0.01490   0.00000  -0.01514  -2.08393
   D40       -1.11762   0.01377   0.05920   0.00000   0.06037  -1.05725
   D41       -2.61765   0.00454   0.03720   0.00000   0.03782  -2.57983
   D42        1.66217  -0.00636   0.01026   0.00000   0.01012   1.67229
   D43        1.62526  -0.01652  -0.01905   0.00000  -0.01970   1.60556
   D44       -2.14819   0.00628   0.02178   0.00000   0.02092  -2.12727
   D45       -3.07543   0.00271   0.01170   0.00000   0.01141  -3.06403
   D46       -0.56570   0.02551   0.05253   0.00000   0.05202  -0.51367
   D47       -1.22149  -0.00093   0.01822   0.00000   0.01797  -1.20352
   D48        1.28824   0.02187   0.05905   0.00000   0.05859   1.34683
   D49       -0.13975  -0.01012  -0.00057   0.00000  -0.00168  -0.14143
   D50        2.36998   0.01268   0.04026   0.00000   0.03894   2.40892
   D51        2.04882   0.00819   0.01331   0.00000   0.01377   2.06259
   D52       -1.45336   0.00638  -0.02781   0.00000  -0.03036  -1.48372
   D53        0.36608  -0.00259   0.01901   0.00000   0.01951   0.38559
   D54       -3.13610  -0.00440  -0.02210   0.00000  -0.02462   3.12246
   D55       -2.48735   0.00728   0.02798   0.00000   0.02840  -2.45894
   D56        0.29366   0.00547  -0.01314   0.00000  -0.01573   0.27793
   D57       -0.16297   0.01604   0.05326   0.00000   0.05290  -0.11008
   D58       -2.85555   0.02217   0.07361   0.00000   0.06960  -2.78594
   D59       -2.95829   0.01874   0.00325   0.00000   0.00364  -2.95465
   D60        0.30704  -0.01462  -0.05479   0.00000  -0.05558   0.25146
   D61        1.73202   0.01576   0.00447   0.00000   0.00300   1.73502
   D62       -0.54170  -0.00622  -0.00982   0.00000  -0.00947  -0.55117
   D63        1.95608   0.02298   0.02775   0.00000   0.02740   1.98348
   D64       -0.28551   0.00344   0.03377   0.00000   0.03476  -0.25075
   D65       -2.02570  -0.01007  -0.01312   0.00000  -0.01176  -2.03745
   D66        0.51398   0.00653   0.01802   0.00000   0.01497   0.52895
   D67       -1.22621  -0.00698  -0.02886   0.00000  -0.03155  -1.25776
   D68        2.37780   0.01240   0.01488   0.00000   0.01656   2.39437
   D69        0.63762  -0.00111  -0.03200   0.00000  -0.02996   0.60766
         Item               Value     Threshold  Converged?
 Maximum Force            0.142008     0.000450     NO 
 RMS     Force            0.027572     0.000300     NO 
 Maximum Displacement     0.519123     0.001800     NO 
 RMS     Displacement     0.119758     0.001200     NO 
 Predicted change in Energy=-1.564534D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 17:04:12 2021, MaxMem=  4294967296 cpu:        57.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.383098    0.291815    2.735632
      2          6           0       -3.964946    0.800719    1.416211
      3          1           0       -3.031316   -0.743889    2.633431
      4          1           0       -4.157891    0.302846    3.513138
      5          1           0       -2.552441    0.930246    3.071684
      6          6           0       -2.954504    0.762106    0.278674
      7          8           0       -3.248398    1.107807   -0.861743
      8          8           0       -1.713880    0.356200    0.467339
      9          1           0       -1.416206    0.071114    1.335470
     10          7           0       -4.461910    2.167913    1.584990
     11          1           0       -4.800711    0.135102    1.143445
     12          1           0       -5.417666    2.306943    1.229294
     13          1           0       -4.925193    2.038007    2.531223
     14          1           0       -5.628277    5.356814   -1.764652
     15          6           0       -6.271475    4.413830   -2.435830
     16          1           0       -8.089666    5.656346   -2.989892
     17          1           0       -6.523669    6.448725   -3.359580
     18          6           0       -7.025443    5.488429   -3.196908
     19          1           0       -7.506860    3.877459   -2.110456
     20          8           0       -4.520788    2.948207   -2.659191
     21          6           0       -5.045649    3.877737   -3.278245
     22          7           0       -6.584587    3.409824   -1.104585
     23          1           0       -7.636893    3.215683   -0.840184
     24          8           0       -4.842709    3.776629   -4.629010
     25          1           0       -6.992767    4.931844   -4.144076
     26          1           0       -5.607727    3.605400   -5.297891
     27         29           0       -4.881087    2.301086   -0.945375
     28         17           0       -6.014193    0.737970   -1.331192
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529184   0.000000
     3  H    1.098580   2.176948   0.000000
     4  H    1.097698   2.163841   1.771640   0.000000
     5  H    1.100235   2.180031   1.795583   1.779321   0.000000
     6  C    2.538014   1.521997   2.796212   3.481497   2.826806
     7  O    3.691219   2.407658   3.961331   4.540344   3.998466
     8  O    2.817018   2.482993   2.763655   3.905500   2.795591
     9  H    2.424423   2.652341   2.226547   3.508956   2.245790
    10  N    2.451032   1.464473   3.409460   2.699751   2.718115
    11  H    2.137580   1.102702   2.474559   2.461058   3.066770
    12  H    3.235624   2.100963   4.119932   3.289283   3.674127
    13  H    2.338595   1.922553   3.366922   2.136281   2.673796
    14  H    7.137759   5.800221   7.956502   7.453838   7.241921
    15  C    7.216492   5.763061   7.924525   7.533768   7.503285
    16  H    9.149405   7.746237   9.908162   9.295603   9.473098
    17  H    9.215332   7.826571   9.992317   9.518560   9.358708
    18  C    8.687146   7.254112   9.422721   8.951974   8.948744
    19  H    7.303892   5.869316   7.993235   7.457766   7.751574
    20  O    6.120039   4.639997   6.622835   6.725123   6.386664
    21  C    7.196502   5.716107   7.769484   7.725985   7.431379
    22  N    5.892265   4.474859   6.622072   6.071700   6.312506
    23  H    6.279350   4.940300   6.996824   6.288044   6.810109
    24  O    8.277219   6.794940   8.744099   8.878667   8.523374
    25  H    9.049308   7.559808   9.687190   9.386005   9.369978
    26  H    8.970302   7.459499   9.405321   9.520668   9.302741
    27  Cu   4.453197   2.944063   5.049889   4.939061   4.841339
    28  Cl   4.864234   3.428057   5.178000   5.206027   5.604106
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.227368   0.000000
     8  O    1.318902   2.164744   0.000000
     9  H    1.990137   3.042927   0.961007   0.000000
    10  N    2.440293   2.929666   3.476078   3.706094   0.000000
    11  H    2.132943   2.715991   3.167733   3.390552   2.107622
    12  H    3.058981   3.242852   4.254880   4.584962   1.029232
    13  H    3.253539   3.897324   4.171405   4.196603   1.061538
    14  H    5.695225   4.953093   6.731302   7.435786   4.769655
    15  C    5.630801   4.748320   6.757546   7.526986   4.948299
    16  H    7.810698   6.975393   8.983020   9.717955   6.801421
    17  H    7.636326   6.744776   8.654377   9.423566   6.857476
    18  C    7.140752   6.237701   8.244949   9.019605   6.361138
    19  H    6.011432   5.231133   7.252786   7.966099   5.084348
    20  O    3.982880   2.869995   4.936843   5.820086   4.315715
    21  C    5.170273   4.091712   6.126280   6.996399   5.187997
    22  N    4.701204   4.060593   5.959811   6.619140   3.644437
    23  H    5.403393   4.868521   6.705844   7.301967   4.130352
    24  O    6.061190   4.884336   6.889244   7.813244   6.430146
    25  H    7.297603   6.278318   8.370683   9.205985   6.845930
    26  H    6.798675   5.611044   7.678360   8.605899   7.124136
    27  Cu   2.752904   2.024002   3.976122   4.709610   2.568306
    28  Cl   3.457448   2.829626   4.676874   5.356982   3.599783
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.259402   0.000000
    13  H    2.358490   1.417700   0.000000
    14  H    6.033918   4.278994   5.473879   0.000000
    15  C    5.769044   4.312899   5.668212   1.324161   0.000000
    16  H    7.641063   6.013287   7.320449   2.765749   2.270826
    17  H    7.944032   6.279758   7.530678   2.130209   2.248936
    18  C    7.241975   5.683138   7.009132   2.005181   1.517389
    19  H    5.649456   4.240894   5.620834   2.416018   1.385545
    20  O    4.738349   4.041772   5.285111   2.797877   2.294090
    21  C    5.798160   4.787870   6.095000   2.195014   1.581047
    22  N    4.354269   2.832851   4.225467   2.267374   1.696549
    23  H    4.633432   3.167573   4.484041   3.077925   2.417852
    24  O    6.825227   6.067147   7.368754   3.364319   2.693963
    25  H    7.468047   6.184186   7.563648   2.775624   1.925281
    26  H    7.361049   6.657796   8.013588   3.943558   3.047214
    27  Cu   3.010169   2.239897   3.486816   3.250690   2.935698
    28  Cl   2.821314   3.061635   4.218325   4.655163   3.846865
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.793566   0.000000
    18  C    1.097097   1.095631   0.000000
    19  H    2.068214   3.022975   2.001839   0.000000
    20  O    4.492246   4.093373   3.607653   3.175097   0.000000
    21  C    3.537321   2.966671   2.553532   2.724204   1.233991
    22  N    3.296438   3.784657   2.982073   1.442583   2.624720
    23  H    3.283761   4.247256   3.330674   1.438210   3.618071
    24  O    4.094237   3.402525   3.121779   3.667558   2.161042
    25  H    1.749351   1.770992   1.099082   2.347686   3.500055
    26  H    3.961472   3.560969   3.157507   3.720277   2.928494
    27  Cu   5.072751   5.072413   4.452731   3.276743   1.867015
    28  Cl   5.590108   6.081665   5.202921   3.562541   2.979763
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.704083   0.000000
    23  H    3.618978   1.102247   0.000000
    24  O    1.369662   3.948449   4.741026   0.000000
    25  H    2.377410   3.423691   3.778334   2.488460   0.000000
    26  H    2.114017   4.310025   4.913302   1.030521   2.238098
    27  Cu   2.820495   2.038764   2.905515   3.968358   4.648846
    28  Cl   3.819324   2.741443   3.002217   4.634807   5.143784
                   26         27         28
    26  H    0.000000
    27  Cu   4.601481   0.000000
    28  Cl   4.911422   1.968785   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.11D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.326356   -0.846870   -0.406179
      2          6           0       -2.857600   -0.570787   -0.082237
      3          1           0       -4.986896   -0.307498    0.286384
      4          1           0       -4.536698   -1.918666   -0.296857
      5          1           0       -4.562649   -0.555881   -1.440590
      6          6           0       -2.509532    0.908641   -0.163594
      7          8           0       -1.382786    1.324567    0.089154
      8          8           0       -3.404287    1.812869   -0.511854
      9          1           0       -4.306120    1.556673   -0.723035
     10          7           0       -1.995576   -1.328503   -0.991885
     11          1           0       -2.679116   -0.899454    0.955102
     12          1           0       -1.255069   -1.859305   -0.513119
     13          1           0       -2.538288   -2.240741   -0.979734
     14          1           0        2.664651   -0.776106   -1.844381
     15          6           0        2.886269   -0.655382   -0.544491
     16          1           0        4.757452   -1.939192   -0.459901
     17          1           0        4.790359   -0.684235   -1.740870
     18          6           0        4.351919   -0.970889   -0.778577
     19          1           0        2.886275   -1.684297    0.383446
     20          8           0        1.468475    1.105367   -0.154013
     21          6           0        2.653746    0.904451   -0.432398
     22          7           0        1.515989   -1.516224   -0.035021
     23          1           0        1.672536   -2.437897    0.548897
     24          8           0        3.464695    1.917600    0.005626
     25          1           0        4.694997   -0.245194   -0.027813
     26          1           0        4.170400    1.788520    0.745419
     27         29           0        0.048395   -0.101048   -0.037039
     28         17           0       -0.069273   -0.403027    1.904887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0599370      0.2940683      0.2733017
 Leave Link  202 at Wed Jul 14 17:04:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.6312741488 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2133
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     115
 GePol: Fraction of low-weight points (<1% of avg)   =       5.39%
 GePol: Cavity surface area                          =    290.174 Ang**2
 GePol: Cavity volume                                =    305.041 Ang**3
 Leave Link  301 at Wed Jul 14 17:04:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.12D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   378   378   378   378   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 17:04:13 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 17:04:13 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950    0.003648   -0.000106    0.009325 Ang=   1.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7607 S= 0.5053
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.75158459551    
 Leave Link  401 at Wed Jul 14 17:04:28 2021, MaxMem=  4294967296 cpu:       215.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13649067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2102.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.40D-15 for   1715    510.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    997.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.65D-10 for   1731   1715.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.07D-14 for    325.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.61D-15 for   1295    341.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    695.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.40D-16 for   1690    155.
 E= -2747.07908332435    
 DIIS: error= 1.48D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.07908332435     IErMin= 1 ErrMin= 1.48D-02
 ErrMax= 1.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-01 BMatP= 5.26D-01
 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.55D-02 MaxDP=1.38D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.60D-02    CP:  1.30D+00
 E= -2740.96120608068     Delta-E=        6.117877243671 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.81D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.07908332435     IErMin= 1 ErrMin= 1.48D-02
 ErrMax= 8.81D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.64D+01 BMatP= 5.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D+00 0.102D-01
 Coeff:      0.990D+00 0.102D-01
 Gap=    -0.070 Goal=   None    Shift=    0.000
 Gap=     0.154 Goal=   None    Shift=    0.000
 RMSDP=1.45D-01 MaxDP=3.05D+01 DE= 6.12D+00 OVMax= 5.16D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-02    CP:  9.27D-01  1.14D-01
 E= -2747.11949368929     Delta-E=       -6.158287608609 Rises=F Damp=F
 DIIS: error= 3.37D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.11949368929     IErMin= 3 ErrMin= 3.37D-03
 ErrMax= 3.37D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-02 BMatP= 5.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-01 0.196D-01 0.939D+00
 Coeff:      0.417D-01 0.196D-01 0.939D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.62D-03 MaxDP=7.34D-01 DE=-6.16D+00 OVMax= 2.11D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.60D-03    CP:  9.46D-01  1.74D-01  1.15D+00
 E= -2747.12411865147     Delta-E=       -0.004624962181 Rises=F Damp=F
 DIIS: error= 1.14D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.12411865147     IErMin= 4 ErrMin= 1.14D-03
 ErrMax= 1.14D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-02 BMatP= 4.71D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-02 0.608D-02 0.358D+00 0.645D+00
 Coeff:     -0.932D-02 0.608D-02 0.358D+00 0.645D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 Gap=     0.224 Goal=   None    Shift=    0.000
 RMSDP=2.22D-03 MaxDP=4.78D-01 DE=-4.62D-03 OVMax= 1.31D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.60D-04    CP:  9.31D-01  1.69D-01  1.13D+00  7.60D-01
 E= -2747.12616484784     Delta-E=       -0.002046196369 Rises=F Damp=F
 DIIS: error= 5.60D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.12616484784     IErMin= 5 ErrMin= 5.60D-04
 ErrMax= 5.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-03 BMatP= 1.10D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.505D-02 0.152D-03 0.969D-01 0.310D+00 0.598D+00
 Coeff:     -0.505D-02 0.152D-03 0.969D-01 0.310D+00 0.598D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 Gap=     0.222 Goal=   None    Shift=    0.000
 RMSDP=4.18D-04 MaxDP=4.12D-02 DE=-2.05D-03 OVMax= 1.05D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.29D-04    CP:  9.30D-01  1.72D-01  1.14D+00  8.10D-01  9.38D-01
 E= -2747.12676619776     Delta-E=       -0.000601349925 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.12676619776     IErMin= 6 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-04 BMatP= 2.25D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-02-0.573D-03 0.380D-01 0.654D-01 0.181D+00 0.718D+00
 Coeff:     -0.195D-02-0.573D-03 0.380D-01 0.654D-01 0.181D+00 0.718D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=3.79D-04 MaxDP=8.51D-02 DE=-6.01D-04 OVMax= 9.43D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.28D-04    CP:  9.28D-01  1.72D-01  1.13D+00  8.02D-01  9.68D-01
                    CP:  1.37D+00
 E= -2747.12703077429     Delta-E=       -0.000264576527 Rises=F Damp=F
 DIIS: error= 2.64D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.12703077429     IErMin= 6 ErrMin= 2.63D-04
 ErrMax= 2.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-04 BMatP= 3.69D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-04-0.161D-03 0.132D-01-0.737D-01-0.195D+00 0.116D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.467D-04-0.161D-03 0.132D-01-0.737D-01-0.195D+00 0.116D+00
 Coeff:      0.114D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=6.00D-04 MaxDP=1.46D-01 DE=-2.65D-04 OVMax= 1.59D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  9.24D-01  1.72D-01  1.12D+00  7.61D-01  1.04D+00
                    CP:  2.06D+00  2.22D+00
 E= -2747.12740077528     Delta-E=       -0.000370000993 Rises=F Damp=F
 DIIS: error= 2.45D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.12740077528     IErMin= 8 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-04 BMatP= 2.17D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.467D-03 0.680D-04-0.569D-02-0.406D-01-0.112D+00-0.239D+00
 Coeff-Com:  0.253D+00 0.114D+01
 Coeff:      0.467D-03 0.680D-04-0.569D-02-0.406D-01-0.112D+00-0.239D+00
 Coeff:      0.253D+00 0.114D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.224 Goal=   None    Shift=    0.000
 RMSDP=6.46D-04 MaxDP=1.41D-01 DE=-3.70D-04 OVMax= 1.87D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  9.21D-01  1.75D-01  1.12D+00  7.68D-01  1.19D+00
                    CP:  2.89D+00  3.00D+00  1.88D+00
 E= -2747.12776939665     Delta-E=       -0.000368621364 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.12776939665     IErMin= 9 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-04 BMatP= 1.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-03 0.134D-03-0.343D-02 0.400D-01 0.101D+00-0.173D+00
 Coeff-Com: -0.886D+00 0.489D+00 0.143D+01
 Coeff:      0.387D-03 0.134D-03-0.343D-02 0.400D-01 0.101D+00-0.173D+00
 Coeff:     -0.886D+00 0.489D+00 0.143D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.225 Goal=   None    Shift=    0.000
 RMSDP=9.78D-04 MaxDP=2.20D-01 DE=-3.69D-04 OVMax= 2.98D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.40D-04    CP:  9.16D-01  1.80D-01  1.10D+00  7.53D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.12827140771     Delta-E=       -0.000502011067 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.12827140771     IErMin=10 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-05 BMatP= 1.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-03-0.546D-04 0.138D-01 0.661D-01 0.162D+00 0.142D+00
 Coeff-Com: -0.824D+00-0.847D+00 0.734D+00 0.155D+01
 Coeff:     -0.317D-03-0.546D-04 0.138D-01 0.661D-01 0.162D+00 0.142D+00
 Coeff:     -0.824D+00-0.847D+00 0.734D+00 0.155D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.52D-03 MaxDP=3.37D-01 DE=-5.02D-04 OVMax= 4.53D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.14D-04    CP:  9.09D-01  1.88D-01  1.07D+00  7.39D-01  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.12882964910     Delta-E=       -0.000558241383 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.12882964910     IErMin=11 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.42D-05 BMatP= 7.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-03-0.158D-03 0.147D-01 0.204D-01 0.333D-01 0.166D+00
 Coeff-Com:  0.658D-02-0.586D+00-0.352D+00 0.697D+00 0.100D+01
 Coeff:     -0.572D-03-0.158D-03 0.147D-01 0.204D-01 0.333D-01 0.166D+00
 Coeff:      0.658D-02-0.586D+00-0.352D+00 0.697D+00 0.100D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=8.07D-04 MaxDP=1.69D-01 DE=-5.58D-04 OVMax= 2.23D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.59D-04    CP:  9.05D-01  1.93D-01  1.06D+00  7.44D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2747.12903842058     Delta-E=       -0.000208771484 Rises=F Damp=F
 DIIS: error= 9.60D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.12903842058     IErMin=12 ErrMin= 9.60D-05
 ErrMax= 9.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-05 BMatP= 4.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03-0.563D-04-0.141D-01-0.171D-01-0.244D-01-0.207D-01
 Coeff-Com:  0.350D+00 0.472D+00-0.396D+00-0.984D+00-0.354D+00 0.199D+01
 Coeff:     -0.106D-03-0.563D-04-0.141D-01-0.171D-01-0.244D-01-0.207D-01
 Coeff:      0.350D+00 0.472D+00-0.396D+00-0.984D+00-0.354D+00 0.199D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=9.76D-04 MaxDP=1.68D-01 DE=-2.09D-04 OVMax= 2.53D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  9.01D-01  2.00D-01  1.05D+00  7.90D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  2.14D+00
 E= -2747.12921228966     Delta-E=       -0.000173869081 Rises=F Damp=F
 DIIS: error= 5.74D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.12921228966     IErMin=13 ErrMin= 5.74D-05
 ErrMax= 5.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.83D-06 BMatP= 2.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03 0.274D-04-0.140D-01-0.154D-01-0.424D-02-0.446D-03
 Coeff-Com:  0.110D+00 0.139D+00-0.147D+00-0.306D+00-0.462D+00 0.660D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.186D-03 0.274D-04-0.140D-01-0.154D-01-0.424D-02-0.446D-03
 Coeff:      0.110D+00 0.139D+00-0.147D+00-0.306D+00-0.462D+00 0.660D+00
 Coeff:      0.104D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=7.50D-04 MaxDP=1.58D-01 DE=-1.74D-04 OVMax= 2.13D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.24D-05    CP:  8.98D-01  2.05D-01  1.03D+00  7.91D-01  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00  3.00D+00  9.10D-01
 E= -2747.12927131621     Delta-E=       -0.000059026545 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.12927131621     IErMin=14 ErrMin= 3.41D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-06 BMatP= 9.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03 0.157D-04-0.339D-02-0.192D-02 0.223D-03-0.166D-01
 Coeff-Com: -0.782D-01 0.103D+00 0.134D+00-0.775D-01-0.316D+00-0.765D-02
 Coeff-Com:  0.513D+00 0.751D+00
 Coeff:      0.142D-03 0.157D-04-0.339D-02-0.192D-02 0.223D-03-0.166D-01
 Coeff:     -0.782D-01 0.103D+00 0.134D+00-0.775D-01-0.316D+00-0.765D-02
 Coeff:      0.513D+00 0.751D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.91D-02 DE=-5.90D-05 OVMax= 2.50D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.64D-05    CP:  8.97D-01  2.06D-01  1.03D+00  8.06D-01  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  3.00D+00  1.42D+00  8.23D-01
 E= -2747.12927921408     Delta-E=       -0.000007897873 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.12927921408     IErMin=15 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-06 BMatP= 5.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-04-0.607D-05 0.566D-02 0.670D-02 0.125D-02 0.694D-03
 Coeff-Com: -0.989D-01-0.216D-01 0.127D+00 0.134D+00 0.616D-01-0.344D+00
 Coeff-Com: -0.244D+00 0.257D+00 0.111D+01
 Coeff:     -0.146D-04-0.607D-05 0.566D-02 0.670D-02 0.125D-02 0.694D-03
 Coeff:     -0.989D-01-0.216D-01 0.127D+00 0.134D+00 0.616D-01-0.344D+00
 Coeff:     -0.244D+00 0.257D+00 0.111D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.46D-02 DE=-7.90D-06 OVMax= 2.60D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.86D-05    CP:  8.97D-01  2.06D-01  1.03D+00  8.16D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00  7.83D-01  1.83D+00
 E= -2747.12928402839     Delta-E=       -0.000004814307 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.12928402839     IErMin=16 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-06 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-04-0.594D-06 0.247D-02 0.479D-03-0.241D-02 0.120D-01
 Coeff-Com:  0.288D-01-0.612D-01-0.700D-01 0.765D-01 0.169D+00-0.822D-01
 Coeff-Com: -0.249D+00-0.731D-01 0.223D+00 0.102D+01
 Coeff:     -0.569D-04-0.594D-06 0.247D-02 0.479D-03-0.241D-02 0.120D-01
 Coeff:      0.288D-01-0.612D-01-0.700D-01 0.765D-01 0.169D+00-0.822D-01
 Coeff:     -0.249D+00-0.731D-01 0.223D+00 0.102D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=7.60D-05 MaxDP=1.76D-02 DE=-4.81D-06 OVMax= 1.85D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  8.97D-01  2.07D-01  1.03D+00  8.12D-01  2.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  1.02D+00  2.26D+00
                    CP:  1.86D+00
 E= -2747.12928628514     Delta-E=       -0.000002256750 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.12928628514     IErMin=16 ErrMin= 1.82D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-07 BMatP= 1.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-04-0.346D-06-0.177D-02-0.362D-02-0.653D-02-0.189D-01
 Coeff-Com:  0.780D-01 0.748D-01-0.586D-01-0.177D+00-0.242D-02 0.271D+00
 Coeff-Com: -0.660D-01-0.227D+00-0.672D+00 0.196D+00 0.161D+01
 Coeff:     -0.265D-04-0.346D-06-0.177D-02-0.362D-02-0.653D-02-0.189D-01
 Coeff:      0.780D-01 0.748D-01-0.586D-01-0.177D+00-0.242D-02 0.271D+00
 Coeff:     -0.660D-01-0.227D+00-0.672D+00 0.196D+00 0.161D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=5.10D-05 MaxDP=5.46D-03 DE=-2.26D-06 OVMax= 2.07D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  8.97D-01  2.07D-01  1.03D+00  8.14D-01  2.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.83D+00  1.08D+00  2.68D+00
                    CP:  2.76D+00  1.39D+00
 E= -2747.12928896388     Delta-E=       -0.000002678740 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.12928896388     IErMin=18 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-07 BMatP= 5.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.125D-05-0.194D-02-0.180D-02-0.241D-02-0.197D-01
 Coeff-Com:  0.186D-01 0.820D-01 0.260D-01-0.143D+00-0.999D-01 0.176D+00
 Coeff-Com:  0.852D-01-0.364D-03-0.385D+00-0.744D+00 0.813D+00 0.120D+01
 Coeff:      0.164D-04-0.125D-05-0.194D-02-0.180D-02-0.241D-02-0.197D-01
 Coeff:      0.186D-01 0.820D-01 0.260D-01-0.143D+00-0.999D-01 0.176D+00
 Coeff:      0.852D-01-0.364D-03-0.385D+00-0.744D+00 0.813D+00 0.120D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=3.00D-05 MaxDP=5.22D-03 DE=-2.68D-06 OVMax= 1.69D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.92D-06    CP:  8.96D-01  2.07D-01  1.03D+00  8.13D-01  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.84D+00  1.16D+00  2.85D+00
                    CP:  3.00D+00  1.74D+00  1.98D+00
 E= -2747.12929006379     Delta-E=       -0.000001099917 Rises=F Damp=F
 DIIS: error= 4.32D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.12929006379     IErMin=19 ErrMin= 4.32D-06
 ErrMax= 4.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-07 BMatP= 2.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.190D-05-0.204D-03 0.447D-04-0.115D-03-0.477D-02
 Coeff-Com: -0.150D-01 0.171D-01 0.310D-01-0.132D-01-0.414D-01-0.675D-02
 Coeff-Com:  0.514D-01 0.133D+00 0.534D-01-0.602D+00-0.551D-01 0.596D+00
 Coeff-Com:  0.857D+00
 Coeff:      0.176D-04 0.190D-05-0.204D-03 0.447D-04-0.115D-03-0.477D-02
 Coeff:     -0.150D-01 0.171D-01 0.310D-01-0.132D-01-0.414D-01-0.675D-02
 Coeff:      0.514D-01 0.133D+00 0.534D-01-0.602D+00-0.551D-01 0.596D+00
 Coeff:      0.857D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=5.27D-03 DE=-1.10D-06 OVMax= 6.51D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.75D-06    CP:  8.96D-01  2.07D-01  1.03D+00  8.10D-01  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00  1.26D+00  2.91D+00
                    CP:  3.00D+00  2.17D+00  2.36D+00  1.51D+00
 E= -2747.12929030192     Delta-E=       -0.000000238127 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929030192     IErMin=20 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-05-0.854D-07 0.750D-03 0.669D-03 0.992D-04 0.359D-02
 Coeff-Com: -0.900D-02-0.181D-01 0.177D-02 0.370D-01 0.244D-01-0.588D-01
 Coeff-Com: -0.280D-01 0.385D-01 0.142D+00 0.756D-01-0.224D+00-0.263D+00
 Coeff-Com:  0.809D-01 0.120D+01
 Coeff:     -0.217D-05-0.854D-07 0.750D-03 0.669D-03 0.992D-04 0.359D-02
 Coeff:     -0.900D-02-0.181D-01 0.177D-02 0.370D-01 0.244D-01-0.588D-01
 Coeff:     -0.280D-01 0.385D-01 0.142D+00 0.756D-01-0.224D+00-0.263D+00
 Coeff:      0.809D-01 0.120D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.94D-03 DE=-2.38D-07 OVMax= 3.18D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.12929034247     Delta-E=       -0.000000040548 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929034247     IErMin=20 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.77D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-05 0.148D-03 0.145D-03-0.102D-03 0.234D-03 0.110D-02
 Coeff-Com: -0.211D-02-0.170D-02 0.179D-02 0.480D-02-0.192D-02-0.757D-02
 Coeff-Com: -0.274D-01 0.219D-02 0.136D+00-0.328D-01-0.111D+00-0.147D+00
 Coeff-Com:  0.147D+00 0.104D+01
 Coeff:     -0.322D-05 0.148D-03 0.145D-03-0.102D-03 0.234D-03 0.110D-02
 Coeff:     -0.211D-02-0.170D-02 0.179D-02 0.480D-02-0.192D-02-0.757D-02
 Coeff:     -0.274D-01 0.219D-02 0.136D+00-0.328D-01-0.111D+00-0.147D+00
 Coeff:      0.147D+00 0.104D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=3.81D-04 DE=-4.05D-08 OVMax= 6.30D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  1.00D+00
 E= -2747.12929034976     Delta-E=       -0.000000007291 Rises=F Damp=F
 DIIS: error= 7.01D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929034976     IErMin=20 ErrMin= 7.01D-07
 ErrMax= 7.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-09 BMatP= 7.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03-0.183D-03 0.184D-04-0.229D-03 0.308D-02 0.128D-02
 Coeff-Com: -0.333D-02-0.604D-02-0.322D-02 0.143D-01 0.865D-02-0.183D-01
 Coeff-Com: -0.394D-01 0.331D-01 0.299D-01 0.296D-01-0.540D-01-0.260D+00
 Coeff-Com:  0.178D+00 0.109D+01
 Coeff:     -0.190D-03-0.183D-03 0.184D-04-0.229D-03 0.308D-02 0.128D-02
 Coeff:     -0.333D-02-0.604D-02-0.322D-02 0.143D-01 0.865D-02-0.183D-01
 Coeff:     -0.394D-01 0.331D-01 0.299D-01 0.296D-01-0.540D-01-0.260D+00
 Coeff:      0.178D+00 0.109D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=6.13D-04 DE=-7.29D-09 OVMax= 6.14D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  1.00D+00  7.97D-01
 E= -2747.12929035336     Delta-E=       -0.000000003603 Rises=F Damp=F
 DIIS: error= 6.28D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035336     IErMin=20 ErrMin= 6.28D-07
 ErrMax= 6.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-09 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-04 0.179D-03-0.730D-04-0.168D-02 0.749D-03 0.222D-02
 Coeff-Com: -0.372D-03-0.198D-02 0.293D-03 0.165D-02 0.680D-02 0.156D-02
 Coeff-Com: -0.448D-01 0.351D-02 0.568D-01 0.606D-01-0.116D+00-0.451D+00
 Coeff-Com:  0.312D+00 0.117D+01
 Coeff:      0.599D-04 0.179D-03-0.730D-04-0.168D-02 0.749D-03 0.222D-02
 Coeff:     -0.372D-03-0.198D-02 0.293D-03 0.165D-02 0.680D-02 0.156D-02
 Coeff:     -0.448D-01 0.351D-02 0.568D-01 0.606D-01-0.116D+00-0.451D+00
 Coeff:      0.312D+00 0.117D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.56D-04 DE=-3.60D-09 OVMax= 3.91D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.58D-07    CP:  1.00D+00  1.29D+00  9.36D-01
 E= -2747.12929035617     Delta-E=       -0.000000002809 Rises=F Damp=F
 DIIS: error= 4.31D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035617     IErMin=20 ErrMin= 4.31D-07
 ErrMax= 4.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-10 BMatP= 1.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.729D-05-0.513D-04-0.119D-02 0.539D-03 0.151D-02 0.769D-03
 Coeff-Com: -0.936D-03-0.320D-02 0.147D-03 0.133D-01 0.121D-01-0.429D-01
 Coeff-Com: -0.482D-02 0.116D-01 0.564D-01 0.830D-01-0.298D+00-0.559D+00
 Coeff-Com:  0.448D+00 0.128D+01
 Coeff:      0.729D-05-0.513D-04-0.119D-02 0.539D-03 0.151D-02 0.769D-03
 Coeff:     -0.936D-03-0.320D-02 0.147D-03 0.133D-01 0.121D-01-0.429D-01
 Coeff:     -0.482D-02 0.116D-01 0.564D-01 0.830D-01-0.298D+00-0.559D+00
 Coeff:      0.448D+00 0.128D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.74D-04 DE=-2.81D-09 OVMax= 4.56D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  1.00D+00  1.34D+00  1.42D+00  1.49D+00
 E= -2747.12929035797     Delta-E=       -0.000000001794 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035797     IErMin=20 ErrMin= 2.91D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-10 BMatP= 5.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03 0.597D-03-0.332D-03-0.630D-03 0.169D-03 0.102D-02
 Coeff-Com: -0.802D-03-0.169D-02-0.256D-02-0.510D-03 0.163D-01 0.515D-02
 Coeff-Com: -0.235D-01-0.308D-01 0.340D-01 0.218D+00-0.972D-01-0.457D+00
 Coeff-Com: -0.181D+00 0.152D+01
 Coeff:      0.101D-03 0.597D-03-0.332D-03-0.630D-03 0.169D-03 0.102D-02
 Coeff:     -0.802D-03-0.169D-02-0.256D-02-0.510D-03 0.163D-01 0.515D-02
 Coeff:     -0.235D-01-0.308D-01 0.340D-01 0.218D+00-0.972D-01-0.457D+00
 Coeff:     -0.181D+00 0.152D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=7.72D-07 MaxDP=6.72D-05 DE=-1.79D-09 OVMax= 2.56D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  1.00D+00  1.38D+00  1.53D+00  2.17D+00  1.26D+00
 E= -2747.12929035863     Delta-E=       -0.000000000660 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035863     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.89D-11 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-03-0.121D-04-0.374D-03-0.236D-03 0.394D-03 0.564D-03
 Coeff-Com: -0.619D-03-0.317D-02-0.294D-02 0.103D-01 0.457D-02-0.475D-02
 Coeff-Com: -0.198D-01-0.231D-01 0.123D+00 0.123D+00-0.143D+00-0.411D+00
 Coeff-Com:  0.155D+00 0.119D+01
 Coeff:      0.311D-03-0.121D-04-0.374D-03-0.236D-03 0.394D-03 0.564D-03
 Coeff:     -0.619D-03-0.317D-02-0.294D-02 0.103D-01 0.457D-02-0.475D-02
 Coeff:     -0.198D-01-0.231D-01 0.123D+00 0.123D+00-0.143D+00-0.411D+00
 Coeff:      0.155D+00 0.119D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=1.95D-05 DE=-6.60D-10 OVMax= 1.08D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.33D+00  1.59D+00  2.35D+00  1.44D+00
                    CP:  1.38D+00
 E= -2747.12929035881     Delta-E=       -0.000000000182 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035881     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-11 BMatP= 8.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.818D-04-0.354D-03-0.330D-03 0.114D-02 0.522D-03
 Coeff-Com: -0.317D-03-0.191D-02-0.392D-02 0.133D-02 0.915D-02 0.648D-02
 Coeff-Com: -0.263D-01-0.595D-01 0.634D-01 0.167D+00-0.315D-02-0.588D+00
 Coeff-Com:  0.118D+00 0.132D+01
 Coeff:      0.137D-03-0.818D-04-0.354D-03-0.330D-03 0.114D-02 0.522D-03
 Coeff:     -0.317D-03-0.191D-02-0.392D-02 0.133D-02 0.915D-02 0.648D-02
 Coeff:     -0.263D-01-0.595D-01 0.634D-01 0.167D+00-0.315D-02-0.588D+00
 Coeff:      0.118D+00 0.132D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=1.40D-05 DE=-1.82D-10 OVMax= 9.12D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.55D-08    CP:  1.00D+00  1.30D+00  1.61D+00  2.38D+00  1.59D+00
                    CP:  1.55D+00  1.97D+00
 E= -2747.12929035899     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 9.72D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035899     IErMin=20 ErrMin= 9.72D-08
 ErrMax= 9.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-11 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-04-0.203D-04-0.174D-03 0.694D-04 0.322D-03 0.723D-03
 Coeff-Com:  0.137D-02-0.124D-02-0.391D-02-0.657D-03 0.748D-02 0.179D-01
 Coeff-Com: -0.533D-01-0.620D-01 0.362D-01 0.226D+00-0.122D-01-0.725D+00
 Coeff-Com: -0.115D+00 0.168D+01
 Coeff:     -0.261D-04-0.203D-04-0.174D-03 0.694D-04 0.322D-03 0.723D-03
 Coeff:      0.137D-02-0.124D-02-0.391D-02-0.657D-03 0.748D-02 0.179D-01
 Coeff:     -0.533D-01-0.620D-01 0.362D-01 0.226D+00-0.122D-01-0.725D+00
 Coeff:     -0.115D+00 0.168D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=1.68D-05 DE=-1.86D-10 OVMax= 9.27D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.00D+00  1.28D+00  1.60D+00  2.44D+00  1.57D+00
                    CP:  1.68D+00  2.94D+00  1.94D+00
 E= -2747.12929035911     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 6.11D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035911     IErMin=20 ErrMin= 6.11D-08
 ErrMax= 6.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.69D-12 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-04 0.174D-03-0.244D-03-0.362D-03-0.661D-03 0.201D-03
 Coeff-Com:  0.376D-02-0.559D-03-0.388D-02-0.400D-02 0.963D-02 0.294D-01
 Coeff-Com: -0.162D-01-0.936D-01-0.156D-01 0.302D+00-0.218D-01-0.672D+00
 Coeff-Com:  0.574D-01 0.143D+01
 Coeff:      0.499D-04 0.174D-03-0.244D-03-0.362D-03-0.661D-03 0.201D-03
 Coeff:      0.376D-02-0.559D-03-0.388D-02-0.400D-02 0.963D-02 0.294D-01
 Coeff:     -0.162D-01-0.936D-01-0.156D-01 0.302D+00-0.218D-01-0.672D+00
 Coeff:      0.574D-01 0.143D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=4.19D-05 DE=-1.17D-10 OVMax= 5.53D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.14D-08    CP:  1.00D+00  1.30D+00  1.55D+00  2.52D+00  1.49D+00
                    CP:  1.80D+00  3.00D+00  2.52D+00  1.70D+00
 E= -2747.12929035903     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 3.02D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.12929035911     IErMin=20 ErrMin= 3.02D-08
 ErrMax= 3.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-12 BMatP= 9.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.993D-04-0.207D-03-0.409D-03-0.186D-03 0.203D-02
 Coeff-Com:  0.800D-03-0.195D-02-0.473D-02-0.122D-02 0.344D-01 0.129D-01
 Coeff-Com: -0.518D-01-0.892D-01 0.131D+00 0.243D+00-0.222D+00-0.611D+00
 Coeff-Com:  0.649D+00 0.910D+00
 Coeff:      0.113D-03-0.993D-04-0.207D-03-0.409D-03-0.186D-03 0.203D-02
 Coeff:      0.800D-03-0.195D-02-0.473D-02-0.122D-02 0.344D-01 0.129D-01
 Coeff:     -0.518D-01-0.892D-01 0.131D+00 0.243D+00-0.222D+00-0.611D+00
 Coeff:      0.649D+00 0.910D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=7.51D-08 MaxDP=9.85D-06 DE= 8.00D-11 OVMax= 2.39D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.28D+00  1.56D+00  2.51D+00  1.49D+00
                    CP:  1.85D+00  3.00D+00  2.75D+00  2.11D+00  1.52D+00
 E= -2747.12929035911     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.12929035911     IErMin=20 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-13 BMatP= 3.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-04 0.396D-04 0.164D-03-0.236D-03-0.120D-02 0.864D-03
 Coeff-Com:  0.119D-02 0.345D-03-0.494D-02-0.364D-02 0.835D-02 0.267D-01
 Coeff-Com: -0.191D-01-0.844D-01 0.878D-01 0.222D+00-0.209D+00-0.458D+00
 Coeff-Com:  0.160D+00 0.127D+01
 Coeff:      0.331D-04 0.396D-04 0.164D-03-0.236D-03-0.120D-02 0.864D-03
 Coeff:      0.119D-02 0.345D-03-0.494D-02-0.364D-02 0.835D-02 0.267D-01
 Coeff:     -0.191D-01-0.844D-01 0.878D-01 0.222D+00-0.209D+00-0.458D+00
 Coeff:      0.160D+00 0.127D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=9.84D-06 DE=-8.19D-11 OVMax= 1.81D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.28D+00  1.54D+00  2.52D+00  1.47D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  2.40D+00  1.99D+00
                    CP:  1.60D+00
 E= -2747.12929035910     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.12929035911     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-13 BMatP= 9.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-05 0.132D-03 0.702D-04-0.752D-03-0.330D-05 0.683D-03
 Coeff-Com:  0.140D-02-0.707D-04-0.984D-02-0.212D-02 0.172D-01 0.212D-01
 Coeff-Com: -0.430D-01-0.605D-01 0.652D-01 0.152D+00-0.147D+00-0.265D+00
 Coeff-Com: -0.149D-01 0.129D+01
 Coeff:      0.517D-05 0.132D-03 0.702D-04-0.752D-03-0.330D-05 0.683D-03
 Coeff:      0.140D-02-0.707D-04-0.984D-02-0.212D-02 0.172D-01 0.212D-01
 Coeff:     -0.430D-01-0.605D-01 0.652D-01 0.152D+00-0.147D+00-0.265D+00
 Coeff:     -0.149D-01 0.129D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=3.28D-06 DE= 8.19D-12 OVMax= 8.22D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  1.28D+00  1.54D+00  2.52D+00  1.47D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  2.48D+00  2.22D+00
                    CP:  2.09D+00  1.27D+00
 E= -2747.12929035899     Delta-E=        0.000000000117 Rises=F Damp=F
 DIIS: error= 8.09D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.12929035911     IErMin=20 ErrMin= 8.09D-09
 ErrMax= 8.09D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-13 BMatP= 4.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-04 0.131D-03-0.268D-03-0.269D-03 0.213D-03 0.937D-03
 Coeff-Com:  0.618D-03-0.641D-02-0.194D-02 0.891D-02 0.158D-01-0.221D-01
 Coeff-Com: -0.438D-01 0.143D-01 0.111D+00-0.597D-02-0.156D+00-0.250D+00
 Coeff-Com:  0.461D+00 0.874D+00
 Coeff:      0.650D-04 0.131D-03-0.268D-03-0.269D-03 0.213D-03 0.937D-03
 Coeff:      0.618D-03-0.641D-02-0.194D-02 0.891D-02 0.158D-01-0.221D-01
 Coeff:     -0.438D-01 0.143D-01 0.111D+00-0.597D-02-0.156D+00-0.250D+00
 Coeff:      0.461D+00 0.874D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=6.93D-06 DE= 1.17D-10 OVMax= 3.92D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  7.37D-09    CP:  1.00D+00  1.28D+00  1.53D+00  2.52D+00  1.46D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  2.50D+00  2.34D+00
                    CP:  2.09D+00  1.82D+00  1.24D+00
 E= -2747.12929035910     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 5.80D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.12929035911     IErMin=20 ErrMin= 5.80D-09
 ErrMax= 5.80D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.82D-14 BMatP= 1.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-04 0.782D-04 0.356D-04-0.130D-03-0.155D-03 0.116D-03
 Coeff-Com:  0.175D-02-0.503D-03-0.391D-02-0.392D-02 0.129D-01 0.187D-01
 Coeff-Com: -0.208D-01-0.549D-01 0.520D-01 0.110D+00-0.313D-01-0.620D+00
 Coeff-Com:  0.292D+00 0.125D+01
 Coeff:     -0.424D-04 0.782D-04 0.356D-04-0.130D-03-0.155D-03 0.116D-03
 Coeff:      0.175D-02-0.503D-03-0.391D-02-0.392D-02 0.129D-01 0.187D-01
 Coeff:     -0.208D-01-0.549D-01 0.520D-01 0.110D+00-0.313D-01-0.620D+00
 Coeff:      0.292D+00 0.125D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=4.85D-06 DE=-1.16D-10 OVMax= 4.00D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  3.34D-09    CP:  1.00D+00  1.28D+00  1.52D+00  2.52D+00  1.46D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  2.54D+00  2.44D+00
                    CP:  2.13D+00  2.14D+00  1.77D+00  1.54D+00
 E= -2747.12929035910     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 4.16D-09 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.12929035911     IErMin=20 ErrMin= 4.16D-09
 ErrMax= 4.16D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-14 BMatP= 8.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-04-0.438D-05-0.509D-04-0.162D-03-0.219D-03 0.118D-02
 Coeff-Com:  0.521D-03-0.164D-02-0.426D-02 0.537D-02 0.156D-01-0.233D-02
 Coeff-Com: -0.446D-01 0.324D-02 0.799D-01 0.907D-01-0.321D+00-0.266D+00
 Coeff-Com:  0.212D+00 0.123D+01
 Coeff:      0.462D-04-0.438D-05-0.509D-04-0.162D-03-0.219D-03 0.118D-02
 Coeff:      0.521D-03-0.164D-02-0.426D-02 0.537D-02 0.156D-01-0.233D-02
 Coeff:     -0.446D-01 0.324D-02 0.799D-01 0.907D-01-0.321D+00-0.266D+00
 Coeff:      0.212D+00 0.123D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=5.29D-06 DE= 2.73D-12 OVMax= 2.54D-07

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  2.19D-09    CP:  1.00D+00  1.28D+00  1.52D+00  2.52D+00  1.46D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.56D+00  2.51D+00
                    CP:  2.07D+00  2.47D+00  1.97D+00  2.30D+00  1.50D+00
 E= -2747.12929035904     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 3.01D-09 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.12929035911     IErMin=20 ErrMin= 3.01D-09
 ErrMax= 3.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-14 BMatP= 3.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.979D-05 0.572D-04-0.405D-04-0.134D-03 0.152D-03 0.757D-03
 Coeff-Com:  0.434D-03-0.836D-03-0.287D-02-0.376D-02 0.971D-02 0.133D-01
 Coeff-Com: -0.336D-01-0.248D-01 0.648D-01 0.189D+00-0.238D+00-0.580D+00
 Coeff-Com:  0.349D+00 0.126D+01
 Coeff:     -0.979D-05 0.572D-04-0.405D-04-0.134D-03 0.152D-03 0.757D-03
 Coeff:      0.434D-03-0.836D-03-0.287D-02-0.376D-02 0.971D-02 0.133D-01
 Coeff:     -0.336D-01-0.248D-01 0.648D-01 0.189D+00-0.238D+00-0.580D+00
 Coeff:      0.349D+00 0.126D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=3.67D-06 DE= 5.91D-11 OVMax= 1.98D-07

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  1.60D-09    CP:  1.00D+00  1.28D+00  1.51D+00  2.52D+00  1.46D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.57D+00  2.57D+00
                    CP:  2.05D+00  2.68D+00  2.14D+00  2.77D+00  2.18D+00
                    CP:  1.52D+00
 E= -2747.12929035901     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.80D-09 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.12929035911     IErMin=20 ErrMin= 1.80D-09
 ErrMax= 1.80D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.89D-15 BMatP= 1.89D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.92D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.99D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.02D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.02D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.02D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.190D-04 0.484D-03-0.635D-03-0.431D-02 0.246D-02 0.145D-01
 Coeff-Com: -0.113D-01-0.290D-01-0.928D-02 0.144D+00 0.545D-01-0.218D+00
 Coeff-Com: -0.322D+00 0.230D+00 0.115D+01
 Coeff:      0.190D-04 0.484D-03-0.635D-03-0.431D-02 0.246D-02 0.145D-01
 Coeff:     -0.113D-01-0.290D-01-0.928D-02 0.144D+00 0.545D-01-0.218D+00
 Coeff:     -0.322D+00 0.230D+00 0.115D+01
 Gap=     0.243 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=4.40D-09 MaxDP=7.03D-07 DE= 3.64D-11 OVMax= 1.03D-07

 Error on total polarization charges =  0.01427
 SCF Done:  E(UBHandHLYP) =  -2747.12929036     A.U. after   37 cycles
            NFock= 37  Conv=0.44D-08     -V/T= 2.0032
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7591 S= 0.5045
 <L.S>= 0.000000000000E+00
 KE= 2.738428959481D+03 PE=-9.667023346815D+03 EE= 2.601833822825D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7591,   after     0.7500
 Leave Link  502 at Wed Jul 14 17:09:49 2021, MaxMem=  4294967296 cpu:      5095.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17285482D+03


 **** Warning!!: The largest beta MO coefficient is  0.17733975D+03

 Leave Link  801 at Wed Jul 14 17:09:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 17:09:53 2021, MaxMem=  4294967296 cpu:        44.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 17:09:53 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     216
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 17:14:14 2021, MaxMem=  4294967296 cpu:      4102.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.62D+02 2.16D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.86D+01 5.96D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 8.58D-01 1.62D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-02 2.02D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.56D-04 1.41D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 1.68D-06 1.63D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-08 1.08D-05.
     47 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.34D-10 9.87D-07.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D-12 8.65D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-14 7.04D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.60D-16 1.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   646 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      177.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 17:31:37 2021, MaxMem=  4294967296 cpu:     16656.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     216
 Leave Link  701 at Wed Jul 14 17:31:53 2021, MaxMem=  4294967296 cpu:       216.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 17:31:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 17:35:23 2021, MaxMem=  4294967296 cpu:      3334.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.96905367D+00-2.83529707D+00-1.79579497D+00
 Polarizability= 2.16149542D+02-7.82406809D-01 1.62459994D+02
                -5.35193287D+00 8.73980338D-02 1.55188366D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.005165610   -0.000335980    0.001908760
      2        6          -0.002615053   -0.019809529    0.004167437
      3        1          -0.003210913    0.007789558    0.001902086
      4        1           0.006112919   -0.000789551   -0.006424621
      5        1          -0.007123380   -0.005063915   -0.000928675
      6        6           0.015314625   -0.004675125   -0.000078194
      7        8           0.004086068    0.013063091    0.019538232
      8        8          -0.007618565    0.001428342   -0.010890196
      9        1          -0.011729441    0.002586654    0.001265681
     10        7          -0.045562086   -0.004011792    0.047771926
     11        1           0.012350615    0.002071877   -0.004149485
     12        1           0.012143065   -0.007045808   -0.020754897
     13        1           0.031916838    0.021054821   -0.014344234
     14        1          -0.031073620   -0.066805579   -0.027426850
     15        6           0.083662467    0.116595722    0.071410418
     16        1           0.010586072   -0.002150456    0.005750207
     17        1           0.000494152   -0.010912135    0.012113075
     18        6          -0.036410743   -0.017860062   -0.059907938
     19        1           0.055604260   -0.020690307    0.018892414
     20        8           0.044190574    0.060148751   -0.044528961
     21        6          -0.061458199   -0.122933286   -0.003387259
     22        7          -0.070066852    0.039965638   -0.035227685
     23        1           0.049026112    0.006244747   -0.009301863
     24        8          -0.031128476    0.023242107    0.000344333
     25        1          -0.019053960    0.026406570   -0.008971624
     26        1           0.032290074    0.019151081    0.046624076
     27       29           0.021957794    0.037139335    0.025733339
     28       17          -0.057849957   -0.093804772   -0.011099502
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.122933286 RMS     0.035828649
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 17:35:23 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.109944528 RMS     0.019376553
 Search for a local minimum.
 Step number   3 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19377D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.698 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.15086.
 Iteration  1 RMS(Cart)=  0.12964944 RMS(Int)=  0.01104932
 Iteration  2 RMS(Cart)=  0.01487767 RMS(Int)=  0.00661548
 Iteration  3 RMS(Cart)=  0.00089239 RMS(Int)=  0.00658545
 Iteration  4 RMS(Cart)=  0.00004192 RMS(Int)=  0.00658541
 Iteration  5 RMS(Cart)=  0.00000241 RMS(Int)=  0.00658541
 Iteration  6 RMS(Cart)=  0.00000014 RMS(Int)=  0.00658541
 ITry= 1 IFail=0 DXMaxC= 5.68D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88974  -0.00322  -0.00715   0.00000  -0.00715   2.88259
    R2        2.07602  -0.00855  -0.01796   0.00000  -0.01796   2.05806
    R3        2.07435  -0.00888  -0.01908   0.00000  -0.01908   2.05527
    R4        2.07914  -0.00859  -0.01587   0.00000  -0.01587   2.06327
    R5        2.87616   0.00058   0.00127   0.00000   0.00127   2.87742
    R6        2.76745   0.01130  -0.00015   0.00000  -0.00015   2.76730
    R7        2.08380  -0.00959  -0.01559   0.00000  -0.01559   2.06821
    R8        2.31939   0.00264   0.00925   0.00000   0.00925   2.32864
    R9        2.49236  -0.02080  -0.05055   0.00000  -0.05055   2.44181
   R10        3.82481   0.00454  -0.10823   0.00000  -0.10823   3.71658
   R11        1.81604  -0.00325  -0.00643   0.00000  -0.00643   1.80961
   R12        1.94497  -0.00505  -0.01308   0.00000  -0.01308   1.93188
   R13        2.00602  -0.02929  -0.07102   0.00000  -0.07102   1.93500
   R14        2.50230  -0.07658  -0.20393   0.00000  -0.20393   2.29837
   R15        2.86745   0.04444   0.08143   0.00000   0.08143   2.94888
   R16        2.61830  -0.03172  -0.19167   0.00000  -0.19060   2.42770
   R17        2.98775  -0.03030  -0.07446   0.00000  -0.07383   2.91392
   R18        3.20601  -0.01609   0.04897   0.00000   0.04688   3.25289
   R19        2.07321  -0.00950  -0.01991   0.00000  -0.01991   2.05330
   R20        2.07044  -0.01115  -0.02216   0.00000  -0.02216   2.04828
   R21        2.07696  -0.00620  -0.01758   0.00000  -0.01758   2.05939
   R22        2.72609  -0.02992  -0.05572   0.00000  -0.04557   2.68052
   R23        2.71782  -0.00890   0.09200   0.00000   0.08430   2.80212
   R24        2.33190  -0.02186  -0.11764   0.00000  -0.11802   2.21389
   R25        3.52815   0.04310   0.18777   0.00000   0.18699   3.71514
   R26        2.58829  -0.04928  -0.09105   0.00000  -0.09105   2.49724
   R27        2.08294  -0.04712  -0.21672   0.00000  -0.21553   1.86742
   R28        3.85271   0.00931  -0.13796   0.00000  -0.13844   3.71427
   R29        1.94740  -0.05742  -0.16793   0.00000  -0.16793   1.77947
   R30        3.72046   0.10994   0.12316   0.00000   0.12316   3.84363
    A1        1.93405   0.00110   0.00617   0.00000   0.00615   1.94020
    A2        1.91690  -0.00077  -0.00266   0.00000  -0.00265   1.91425
    A3        1.93660   0.00197   0.00351   0.00000   0.00349   1.94008
    A4        1.87694  -0.00090  -0.00291   0.00000  -0.00290   1.87405
    A5        1.91104  -0.00070  -0.00187   0.00000  -0.00192   1.90912
    A6        1.88674  -0.00084  -0.00264   0.00000  -0.00263   1.88412
    A7        1.96473   0.00037  -0.01107   0.00000  -0.01108   1.95365
    A8        1.91811   0.00165   0.00703   0.00000   0.00700   1.92511
    A9        1.87647   0.00079   0.00016   0.00000   0.00005   1.87652
   A10        1.91252  -0.00262  -0.00007   0.00000  -0.00003   1.91249
   A11        1.87862  -0.00263  -0.00157   0.00000  -0.00161   1.87701
   A12        1.91223   0.00253   0.00583   0.00000   0.00580   1.91803
   A13        2.12743   0.02487   0.04418   0.00000   0.04416   2.17160
   A14        2.12396  -0.01540  -0.01945   0.00000  -0.01947   2.10450
   A15        2.03179  -0.00948  -0.02472   0.00000  -0.02473   2.00706
   A16        1.97970   0.04885   0.09942   0.00000   0.09942   2.07912
   A17        2.10818  -0.02109  -0.04554   0.00000  -0.04554   2.06264
   A18        1.98384  -0.02210  -0.29189   0.00000  -0.27491   1.70893
   A19        1.70781   0.02745   0.13402   0.00000   0.14339   1.85120
   A20        1.49002   0.01221   0.07345   0.00000   0.13260   1.62263
   A21        1.56206   0.01143   0.01904   0.00000   0.01714   1.57920
   A22        2.20154   0.00215   0.01656   0.00000   0.01645   2.21799
   A23        1.70614   0.00456   0.02897   0.00000   0.02724   1.73338
   A24        1.68440  -0.00542  -0.02725   0.00000  -0.02538   1.65901
   A25        1.51968  -0.00768   0.00556   0.00000   0.00907   1.52875
   A26        1.93706   0.01519   0.03476   0.00000   0.03534   1.97240
   A27        2.37600  -0.01370  -0.02179   0.00000  -0.02440   2.35160
   A28        2.32562  -0.01142  -0.06055   0.00000  -0.06226   2.26336
   A29        1.93963  -0.00417  -0.01625   0.00000  -0.01456   1.92506
   A30        2.08949  -0.00809  -0.01344   0.00000  -0.01441   2.07508
   A31        2.05739  -0.01604  -0.04150   0.00000  -0.04168   2.01571
   A32        1.62967   0.05086   0.09736   0.00000   0.09857   1.72824
   A33        1.91571   0.01047   0.02655   0.00000   0.02526   1.94098
   A34        1.84311  -0.01912  -0.03606   0.00000  -0.03613   1.80698
   A35        1.87789  -0.01507  -0.02673   0.00000  -0.02425   1.85364
   A36        2.05574  -0.00309  -0.00650   0.00000  -0.00169   2.05404
   A37        2.26466  -0.02161  -0.02880   0.00000  -0.03159   2.23307
   A38        1.89430   0.02779   0.04062   0.00000   0.04125   1.93555
   A39        2.29880  -0.03274  -0.08824   0.00000  -0.08959   2.20921
   A40        1.95640   0.01219   0.05480   0.00000   0.05777   2.01417
   A41        2.05856   0.00992   0.02387   0.00000   0.02867   2.08723
   A42        1.80175   0.00681   0.03492   0.00000   0.03510   1.83684
   A43        2.44173  -0.00228  -0.07145   0.00000  -0.07156   2.37017
   A44        2.32290  -0.01566  -0.07455   0.00000  -0.08118   2.24172
   A45        2.14407  -0.02658  -0.05271   0.00000  -0.05271   2.09136
   A46        1.65751   0.00549   0.05002   0.00000   0.05073   1.70824
   A47        1.57507   0.00520  -0.01244   0.00000  -0.01526   1.55982
   A48        1.47170  -0.00789  -0.01313   0.00000  -0.01530   1.45640
   A49        1.77866   0.01435   0.05990   0.00000   0.06033   1.83899
   A50        1.50633   0.02719   0.07515   0.00000   0.07464   1.58097
   A51        3.12921  -0.00240   0.03689   0.00000   0.03543   3.16464
   A52        3.07707   0.03236   0.06815   0.00000   0.07008   3.14715
    D1       -1.03263  -0.00026   0.00203   0.00000   0.00200  -1.03064
    D2        3.11358   0.00166   0.00468   0.00000   0.00469   3.11826
    D3        1.03340  -0.00278  -0.00632   0.00000  -0.00633   1.02707
    D4       -3.10389   0.00065   0.00348   0.00000   0.00346  -3.10043
    D5        1.04232   0.00258   0.00613   0.00000   0.00615   1.04846
    D6       -1.03786  -0.00186  -0.00488   0.00000  -0.00487  -1.04273
    D7        1.09430   0.00095   0.00624   0.00000   0.00623   1.10054
    D8       -1.04268   0.00288   0.00890   0.00000   0.00893  -1.03375
    D9       -3.12285  -0.00157  -0.00211   0.00000  -0.00209  -3.12495
   D10        3.11649   0.00116   0.01469   0.00000   0.01474   3.13123
   D11       -0.02669   0.00226   0.00757   0.00000   0.00753  -0.01916
   D12       -1.02657   0.00164   0.01603   0.00000   0.01609  -1.01048
   D13        2.11343   0.00274   0.00891   0.00000   0.00888   2.12231
   D14        1.05173   0.00166   0.02207   0.00000   0.02210   1.07382
   D15       -2.09146   0.00277   0.01495   0.00000   0.01489  -2.07657
   D16       -2.27847  -0.01020  -0.06776   0.00000  -0.04907  -2.32754
   D17       -0.73618   0.01238   0.09277   0.00000   0.07404  -0.66214
   D18        1.83712  -0.01000  -0.05852   0.00000  -0.03981   1.79731
   D19       -2.90377   0.01258   0.10201   0.00000   0.08330  -2.82047
   D20       -0.22033  -0.00674  -0.06000   0.00000  -0.04127  -0.26161
   D21        1.32196   0.01583   0.10053   0.00000   0.08184   1.40380
   D22        0.35788   0.00133  -0.03332   0.00000  -0.03336   0.32451
   D23       -2.78221   0.00029  -0.02656   0.00000  -0.02651  -2.80872
   D24        0.00184  -0.00015   0.00847   0.00000   0.00826   0.01010
   D25       -3.14126   0.00093   0.00155   0.00000   0.00176  -3.13950
   D26        2.82930  -0.01163  -0.04024   0.00000  -0.04019   2.78911
   D27       -1.67405   0.00337   0.02006   0.00000   0.02002  -1.65403
   D28       -1.88800   0.00935   0.02055   0.00000   0.02010  -1.86791
   D29        0.51949  -0.00608  -0.01189   0.00000  -0.01145   0.50803
   D30        2.47334   0.00215   0.00560   0.00000   0.00477   2.47812
   D31        0.31508   0.01108   0.03534   0.00000   0.03526   0.35034
   D32        2.72257  -0.00434   0.00289   0.00000   0.00371   2.72628
   D33       -1.60676   0.00389   0.02039   0.00000   0.01994  -1.58683
   D34        2.68274  -0.00065  -0.01831   0.00000  -0.01867   2.66407
   D35       -1.19295  -0.01607  -0.05075   0.00000  -0.05022  -1.24317
   D36        0.76090  -0.00784  -0.03326   0.00000  -0.03399   0.72691
   D37       -0.16209   0.01139  -0.00247   0.00000  -0.00227  -0.16436
   D38        2.24540  -0.00403  -0.03491   0.00000  -0.03382   2.21158
   D39       -2.08393   0.00420  -0.01742   0.00000  -0.01759  -2.10153
   D40       -1.05725   0.01418   0.06948   0.00000   0.07175  -0.98550
   D41       -2.57983   0.00582   0.04352   0.00000   0.04479  -2.53504
   D42        1.67229  -0.00341   0.01164   0.00000   0.01184   1.68413
   D43        1.60556  -0.01544  -0.02267   0.00000  -0.02367   1.58190
   D44       -2.12727   0.00835   0.02408   0.00000   0.02267  -2.10460
   D45       -3.06403   0.00102   0.01313   0.00000   0.01253  -3.05150
   D46       -0.51367   0.02481   0.05987   0.00000   0.05886  -0.45481
   D47       -1.20352  -0.00187   0.02069   0.00000   0.02019  -1.18333
   D48        1.34683   0.02192   0.06743   0.00000   0.06652   1.41336
   D49       -0.14143  -0.01055  -0.00193   0.00000  -0.00397  -0.14540
   D50        2.40892   0.01323   0.04482   0.00000   0.04237   2.45129
   D51        2.06259   0.00536   0.01585   0.00000   0.01664   2.07924
   D52       -1.48372   0.00270  -0.03494   0.00000  -0.03930  -1.52302
   D53        0.38559  -0.00250   0.02246   0.00000   0.02317   0.40876
   D54        3.12246  -0.00516  -0.02834   0.00000  -0.03277   3.08969
   D55       -2.45894   0.00727   0.03269   0.00000   0.03324  -2.42570
   D56        0.27793   0.00461  -0.01810   0.00000  -0.02270   0.25523
   D57       -0.11008   0.01742   0.06088   0.00000   0.06016  -0.04992
   D58       -2.78594   0.01677   0.08010   0.00000   0.07333  -2.71261
   D59       -2.95465   0.01715   0.00419   0.00000   0.00496  -2.94969
   D60        0.25146  -0.01521  -0.06396   0.00000  -0.06512   0.18634
   D61        1.73502   0.00933   0.00345   0.00000   0.00116   1.73618
   D62       -0.55117  -0.00562  -0.01090   0.00000  -0.01027  -0.56144
   D63        1.98348   0.02201   0.03153   0.00000   0.03090   2.01438
   D64       -0.25075   0.00183   0.04001   0.00000   0.04162  -0.20913
   D65       -2.03745  -0.01018  -0.01353   0.00000  -0.01128  -2.04873
   D66        0.52895   0.00416   0.01723   0.00000   0.01154   0.54049
   D67       -1.25776  -0.00785  -0.03631   0.00000  -0.04136  -1.29911
   D68        2.39437   0.00926   0.01906   0.00000   0.02193   2.41630
   D69        0.60766  -0.00275  -0.03448   0.00000  -0.03096   0.57670
         Item               Value     Threshold  Converged?
 Maximum Force            0.109945     0.000450     NO 
 RMS     Force            0.019377     0.000300     NO 
 Maximum Displacement     0.567744     0.001800     NO 
 RMS     Displacement     0.129037     0.001200     NO 
 Predicted change in Energy=-9.694269D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 17:35:26 2021, MaxMem=  4294967296 cpu:        37.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.290273    0.248959    2.797407
      2          6           0       -3.978273    0.776480    1.542327
      3          1           0       -2.932930   -0.769413    2.651405
      4          1           0       -3.998509    0.229471    3.622571
      5          1           0       -2.453975    0.888483    3.086751
      6          6           0       -3.046496    0.771321    0.338051
      7          8           0       -3.368059    1.139518   -0.793101
      8          8           0       -1.822978    0.372682    0.455285
      9          1           0       -1.524873    0.074652    1.315121
     10          7           0       -4.478785    2.133770    1.769687
     11          1           0       -4.812458    0.104800    1.316930
     12          1           0       -5.414092    2.006506    1.377107
     13          1           0       -4.827089    2.149791    2.732451
     14          1           0       -5.671376    5.290639   -1.878092
     15          6           0       -6.237947    4.435506   -2.531544
     16          1           0       -8.102673    5.657327   -3.064630
     17          1           0       -6.551971    6.491854   -3.391008
     18          6           0       -7.047146    5.532926   -3.290464
     19          1           0       -7.360158    3.871277   -2.261904
     20          8           0       -4.516229    3.016817   -2.780571
     21          6           0       -5.037880    3.903735   -3.340713
     22          7           0       -6.556771    3.405615   -1.189626
     23          1           0       -7.491185    3.189177   -0.951819
     24          8           0       -4.918857    3.891401   -4.656765
     25          1           0       -7.049963    5.086364   -4.284544
     26          1           0       -5.683994    3.785025   -5.195250
     27         29           0       -4.958074    2.275768   -1.014037
     28         17           0       -6.066933    0.612459   -1.389305
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525401   0.000000
     3  H    1.089078   2.170848   0.000000
     4  H    1.087600   2.151056   1.753964   0.000000
     5  H    1.091837   2.172850   1.779759   1.762665   0.000000
     6  C    2.526008   1.522667   2.781792   3.462369   2.814278
     7  O    3.700121   2.440980   3.962068   4.552342   3.993974
     8  O    2.766549   2.447449   2.712806   3.845146   2.754782
     9  H    2.311751   2.561905   2.116773   3.386321   2.159682
    10  N    2.453831   1.464392   3.405227   2.700038   2.717583
    11  H    2.128295   1.094450   2.465299   2.448272   3.051044
    12  H    3.101101   1.897851   3.935191   3.194344   3.596547
    13  H    2.445237   2.005709   3.480827   2.272991   2.710737
    14  H    7.276570   5.911302   8.046096   7.659713   7.374301
    15  C    7.390106   5.923767   8.054643   7.783247   7.646244
    16  H    9.315209   7.877652  10.035053   9.540673   9.617128
    17  H    9.375974   7.976667  10.116037   9.743095   9.494877
    18  C    8.893625   7.442959   9.589164   9.230974   9.128907
    19  H    7.435171   5.957104   8.079416   7.693535   7.847025
    20  O    6.346483   4.898567   6.807991   7.002683   6.573292
    21  C    7.354456   5.894622   7.885087   7.941526   7.555171
    22  N    6.044081   4.585255   6.731760   6.307918   6.438656
    23  H    6.352105   4.937856   7.030743   6.471761   6.853958
    24  O    8.454841   7.001155   8.892494   9.099680   8.663441
    25  H    9.364283   7.871646   9.967321   9.768483   9.647866
    26  H    9.061801   7.573360   9.480573   9.655920   9.349574
    27  Cu   4.627809   3.121357   5.177818   5.158123   5.001154
    28  Cl   5.036916   3.603314   5.297064   5.435435   5.758883
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.232265   0.000000
     8  O    1.292151   2.129268   0.000000
     9  H    1.937873   2.995977   0.957604   0.000000
    10  N    2.440758   2.964816   3.447085   3.629352   0.000000
    11  H    2.126282   2.758471   3.122688   3.287724   2.105480
    12  H    2.865454   3.106078   4.051571   4.343032   1.022308
    13  H    3.286919   3.947017   4.167527   4.149658   1.023957
    14  H    5.676752   4.869731   6.666417   7.388952   4.969344
    15  C    5.643242   4.703400   6.702211   7.485115   5.185867
    16  H    7.811288   6.927265   8.930389   9.675533   6.994185
    17  H    7.675854   6.747882   8.637222   9.412749   7.065674
    18  C    7.200292   6.250963   8.243221   9.027717   6.614821
    19  H    5.914150   5.055368   7.091096   7.826878   5.251186
    20  O    4.114386   2.965229   4.971501   5.863381   4.635301
    21  C    5.225986   4.113335   6.100290   6.977097   5.437053
    22  N    4.647077   3.931960   5.857747   6.533687   3.833163
    23  H    5.221595   4.607219   6.483915   7.101843   4.194643
    24  O    6.179711   4.990564   6.935338   7.858125   6.676991
    25  H    7.484366   6.428389   8.485644   9.327386   7.209887
    26  H    6.830537   5.633931   7.647227   8.570303   7.258754
    27  Cu   2.783098   1.966730   3.950882   4.696462   2.828250
    28  Cl   3.483107   2.813747   4.633698   5.313517   3.849134
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.995512   0.000000
    13  H    2.487147   1.483934   0.000000
    14  H    6.151327   4.631203   5.642239   0.000000
    15  C    5.966387   4.675075   5.909708   1.216246   0.000000
    16  H    7.800906   6.347125   7.525849   2.730116   2.292211
    17  H    8.123117   6.644398   7.702303   2.123035   2.250746
    18  C    7.462336   6.073609   7.256016   1.986514   1.560479
    19  H    5.786638   4.528459   5.858629   2.239170   1.284685
    20  O    5.035585   4.371861   5.589435   2.705383   2.244773
    21  C    6.014678   5.098905   6.324877   2.112836   1.541977
    22  N    4.496757   3.138684   4.466719   2.193450   1.721356
    23  H    4.672920   3.337203   4.663859   2.930158   2.370542
    24  O    7.073521   6.340796   7.592242   3.200808   2.559807
    25  H    7.822974   6.649503   7.924825   2.780871   2.038627
    26  H    7.530745   6.814092   8.139824   3.642879   2.797378
    27  Cu   3.188685   2.449086   3.750893   3.216339   2.933491
    28  Cl   3.025745   3.165850   4.570501   4.720248   3.993701
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.790986   0.000000
    18  C    1.086560   1.083904   0.000000
    19  H    2.094199   2.965714   1.979138   0.000000
    20  O    4.462685   4.073421   3.605043   3.014473   0.000000
    21  C    3.541787   2.998893   2.587265   2.560831   1.171538
    22  N    3.312954   3.790907   3.029760   1.418468   2.616502
    23  H    3.306002   4.211821   3.340597   1.482818   3.496342
    24  O    3.973672   3.321379   3.015128   3.419900   2.108817
    25  H    1.709499   1.738334   1.089781   2.379859   3.600662
    26  H    3.727608   3.366838   2.922594   3.379569   2.790071
    27  Cu   5.052561   5.095672   4.489479   3.142106   1.965967
    28  Cl   5.692245   6.229716   5.365280   3.612999   3.181390
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.679986   0.000000
    23  H    3.498015   0.988194   0.000000
    24  O    1.321481   3.865204   4.564714   0.000000
    25  H    2.517520   3.556217   3.860188   2.471457   0.000000
    26  H    1.967452   4.117125   4.650557   0.941657   2.094932
    27  Cu   2.840786   1.965506   2.693480   3.985132   4.792877
    28  Cl   3.962252   2.842804   2.976469   4.769259   5.418910
                   26         27         28
    26  H    0.000000
    27  Cu   4.504150   0.000000
    28  Cl   4.969611   2.033960   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.24D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475069   -0.695947   -0.473311
      2          6           0       -2.993215   -0.575699   -0.131998
      3          1           0       -5.085533   -0.111896    0.213936
      4          1           0       -4.788346   -1.733649   -0.384386
      5          1           0       -4.671201   -0.371781   -1.497301
      6          6           0       -2.512784    0.868239   -0.184386
      7          8           0       -1.360117    1.228212    0.061085
      8          8           0       -3.323935    1.819454   -0.511306
      9          1           0       -4.232373    1.590815   -0.709980
     10          7           0       -2.193193   -1.392535   -1.046977
     11          1           0       -2.861954   -0.930022    0.895158
     12          1           0       -1.596019   -1.841594   -0.349236
     13          1           0       -2.734090   -2.246312   -1.211245
     14          1           0        2.687252   -0.780587   -1.754901
     15          6           0        2.914123   -0.630624   -0.569451
     16          1           0        4.748440   -1.999449   -0.443637
     17          1           0        4.810156   -0.798233   -1.770627
     18          6           0        4.406649   -1.028414   -0.791317
     19          1           0        2.867529   -1.528876    0.347822
     20          8           0        1.592152    1.146297   -0.203460
     21          6           0        2.705532    0.893693   -0.466286
     22          7           0        1.504297   -1.463532   -0.038677
     23          1           0        1.597333   -2.274841    0.517786
     24          8           0        3.597416    1.785701   -0.072363
     25          1           0        4.874524   -0.330060   -0.097762
     26          1           0        4.241197    1.550674    0.573412
     27         29           0        0.088417   -0.101287    0.014122
     28         17           0       -0.112605   -0.358187    2.021754
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0522015      0.2797452      0.2657383
 Leave Link  202 at Wed Jul 14 17:35:26 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.2311031268 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.92D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     121
 GePol: Fraction of low-weight points (<1% of avg)   =       5.64%
 GePol: Cavity surface area                          =    291.238 Ang**2
 GePol: Cavity volume                                =    303.213 Ang**3
 Leave Link  301 at Wed Jul 14 17:35:26 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.71D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.67D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   378   378   378   378   378 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 17:35:26 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 17:35:26 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999938    0.006122    0.000308    0.009256 Ang=   1.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7592 S= 0.5046
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.82516215500    
 Leave Link  401 at Wed Jul 14 17:35:34 2021, MaxMem=  4294967296 cpu:       109.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    653.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.07D-15 for   2137   1019.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    666.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.04D-13 for   1862   1608.
 E= -2747.16597304756    
 DIIS: error= 1.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.16597304756     IErMin= 1 ErrMin= 1.11D-02
 ErrMax= 1.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-01 BMatP= 3.91D-01
 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.59D-02 MaxDP=1.24D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.80D-02    CP:  1.44D+00
 E= -2741.82162506098     Delta-E=        5.344347986580 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.38D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.16597304756     IErMin= 1 ErrMin= 1.11D-02
 ErrMax= 8.38D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D+01 BMatP= 3.91D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D+00 0.947D-02
 Coeff:      0.991D+00 0.947D-02
 Gap=     0.198 Goal=   None    Shift=    0.000
 Gap=     0.007 Goal=   None    Shift=    0.000
 RMSDP=1.43D-01 MaxDP=2.85D+01 DE= 5.34D+00 OVMax= 5.05D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.06D-02    CP:  8.76D-01  3.57D-02
 E= -2747.21377810996     Delta-E=       -5.392153048982 Rises=F Damp=F
 DIIS: error= 2.87D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.21377810996     IErMin= 3 ErrMin= 2.87D-03
 ErrMax= 2.87D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-02 BMatP= 3.91D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-01 0.172D-01 0.936D+00
 Coeff:      0.471D-01 0.172D-01 0.936D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=4.21D-03 MaxDP=4.68D-01 DE=-5.39D+00 OVMax= 1.85D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.09D-03    CP:  8.90D-01  8.55D-02  9.60D-01
 E= -2747.21712816052     Delta-E=       -0.003350050560 Rises=F Damp=F
 DIIS: error= 9.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.21712816052     IErMin= 4 ErrMin= 9.38D-04
 ErrMax= 9.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-02 BMatP= 3.66D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-01 0.604D-02 0.387D+00 0.623D+00
 Coeff:     -0.161D-01 0.604D-02 0.387D+00 0.623D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.60D-03 MaxDP=2.93D-01 DE=-3.35D-03 OVMax= 1.07D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.51D-04    CP:  8.79D-01  8.18D-02  9.79D-01  7.76D-01
 E= -2747.21910195773     Delta-E=       -0.001973797205 Rises=F Damp=F
 DIIS: error= 4.43D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.21910195773     IErMin= 5 ErrMin= 4.43D-04
 ErrMax= 4.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-03 BMatP= 1.08D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.753D-02 0.183D-03 0.879D-01 0.260D+00 0.659D+00
 Coeff:     -0.753D-02 0.183D-03 0.879D-01 0.260D+00 0.659D+00
 Gap=     0.269 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=4.42D-04 MaxDP=6.27D-02 DE=-1.97D-03 OVMax= 5.10D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.81D-04    CP:  8.76D-01  8.34D-02  9.77D-01  8.42D-01  1.03D+00
 E= -2747.21934352675     Delta-E=       -0.000241569018 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.21934352675     IErMin= 6 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-04 BMatP= 1.17D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-02-0.564D-03 0.245D-01 0.585D-01 0.234D+00 0.686D+00
 Coeff:     -0.251D-02-0.564D-03 0.245D-01 0.585D-01 0.234D+00 0.686D+00
 Gap=     0.269 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=4.69D-02 DE=-2.42D-04 OVMax= 3.63D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  8.75D-01  8.29D-02  9.77D-01  8.30D-01  1.03D+00
                    CP:  1.05D+00
 E= -2747.21940089117     Delta-E=       -0.000057364421 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.21940089117     IErMin= 7 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-05 BMatP= 1.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03-0.149D-03 0.785D-02-0.334D-01-0.135D+00 0.765D-01
 Coeff-Com:  0.108D+01
 Coeff:     -0.122D-03-0.149D-03 0.785D-02-0.334D-01-0.135D+00 0.765D-01
 Coeff:      0.108D+01
 Gap=     0.269 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=3.77D-04 MaxDP=9.47D-02 DE=-5.74D-05 OVMax= 4.47D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  8.72D-01  8.18D-02  9.77D-01  8.04D-01  1.09D+00
                    CP:  1.31D+00  2.03D+00
 E= -2747.21944720043     Delta-E=       -0.000046309259 Rises=F Damp=F
 DIIS: error= 9.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.21944720043     IErMin= 8 ErrMin= 9.52D-05
 ErrMax= 9.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-05 BMatP= 4.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-03 0.491D-04-0.104D-02-0.184D-01-0.816D-01-0.123D+00
 Coeff-Com:  0.292D+00 0.932D+00
 Coeff:      0.243D-03 0.491D-04-0.104D-02-0.184D-01-0.816D-01-0.123D+00
 Coeff:      0.292D+00 0.932D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=5.07D-02 DE=-4.63D-05 OVMax= 3.83D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.29D-05    CP:  8.71D-01  8.26D-02  9.76D-01  8.09D-01  1.13D+00
                    CP:  1.57D+00  2.75D+00  1.52D+00
 E= -2747.21947712098     Delta-E=       -0.000029920550 Rises=F Damp=F
 DIIS: error= 8.32D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.21947712098     IErMin= 9 ErrMin= 8.32D-05
 ErrMax= 8.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-05 BMatP= 1.70D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-03 0.823D-04-0.200D-02 0.937D-02 0.325D-01-0.782D-01
 Coeff-Com: -0.468D+00 0.254D+00 0.125D+01
 Coeff:      0.235D-03 0.823D-04-0.200D-02 0.937D-02 0.325D-01-0.782D-01
 Coeff:     -0.468D+00 0.254D+00 0.125D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=2.95D-04 MaxDP=7.39D-02 DE=-2.99D-05 OVMax= 5.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  8.69D-01  8.33D-02  9.73D-01  8.02D-01  1.18D+00
                    CP:  1.81D+00  3.00D+00  2.38D+00  2.32D+00
 E= -2747.21951111685     Delta-E=       -0.000033995872 Rises=F Damp=F
 DIIS: error= 6.79D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.21951111685     IErMin=10 ErrMin= 6.79D-05
 ErrMax= 6.79D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-06 BMatP= 1.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-04 0.597D-05 0.245D-02 0.181D-01 0.708D-01 0.477D-01
 Coeff-Com: -0.472D+00-0.677D+00 0.501D+00 0.151D+01
 Coeff:     -0.279D-04 0.597D-05 0.245D-02 0.181D-01 0.708D-01 0.477D-01
 Coeff:     -0.472D+00-0.677D+00 0.501D+00 0.151D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=4.33D-04 MaxDP=1.05D-01 DE=-3.40D-05 OVMax= 8.32D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  8.66D-01  8.48D-02  9.70D-01  8.01D-01  1.25D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
 E= -2747.21954616686     Delta-E=       -0.000035050010 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.21954616686     IErMin=11 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-06 BMatP= 7.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03-0.306D-04 0.152D-02 0.192D-03 0.842D-02 0.719D-01
 Coeff-Com:  0.127D+00-0.418D+00-0.618D+00 0.608D+00 0.122D+01
 Coeff:     -0.173D-03-0.306D-04 0.152D-02 0.192D-03 0.842D-02 0.719D-01
 Coeff:      0.127D+00-0.418D+00-0.618D+00 0.608D+00 0.122D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=3.24D-04 MaxDP=7.65D-02 DE=-3.51D-05 OVMax= 6.29D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  8.64D-01  8.61D-02  9.66D-01  8.02D-01  1.32D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00
 E= -2747.21955945407     Delta-E=       -0.000013287213 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.21955945407     IErMin=12 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-06 BMatP= 2.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04-0.368D-05-0.391D-02-0.513D-02-0.505D-02 0.210D-01
 Coeff-Com:  0.175D+00 0.142D+00-0.241D+00-0.417D+00 0.610D-01 0.127D+01
 Coeff:     -0.197D-04-0.368D-05-0.391D-02-0.513D-02-0.505D-02 0.210D-01
 Coeff:      0.175D+00 0.142D+00-0.241D+00-0.417D+00 0.610D-01 0.127D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.74D-02 DE=-1.33D-05 OVMax= 2.16D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  8.64D-01  8.70D-02  9.65D-01  8.12D-01  1.35D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00  1.32D+00
 E= -2747.21956212846     Delta-E=       -0.000002674385 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.21956212846     IErMin=13 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.608D-04 0.365D-05-0.251D-02-0.218D-02-0.387D-03 0.159D-02
 Coeff-Com:  0.221D-01 0.895D-01 0.460D-01-0.176D+00-0.260D+00 0.247D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.608D-04 0.365D-05-0.251D-02-0.218D-02-0.387D-03 0.159D-02
 Coeff:      0.221D-01 0.895D-01 0.460D-01-0.176D+00-0.260D+00 0.247D+00
 Coeff:      0.103D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=4.42D-05 MaxDP=6.15D-03 DE=-2.67D-06 OVMax= 7.07D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.15D-06    CP:  8.64D-01  8.74D-02  9.64D-01  8.15D-01  1.37D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  1.43D+00  1.55D+00
 E= -2747.21956274975     Delta-E=       -0.000000621299 Rises=F Damp=F
 DIIS: error= 8.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.21956274975     IErMin=14 ErrMin= 8.28D-06
 ErrMax= 8.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-07 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-04 0.260D-05-0.863D-04 0.104D-03 0.568D-03-0.198D-02
 Coeff-Com: -0.318D-01-0.692D-02 0.543D-01 0.570D-01-0.943D-01-0.221D+00
 Coeff-Com:  0.350D+00 0.894D+00
 Coeff:      0.326D-04 0.260D-05-0.863D-04 0.104D-03 0.568D-03-0.198D-02
 Coeff:     -0.318D-01-0.692D-02 0.543D-01 0.570D-01-0.943D-01-0.221D+00
 Coeff:      0.350D+00 0.894D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=3.02D-03 DE=-6.21D-07 OVMax= 3.10D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  8.64D-01  8.75D-02  9.64D-01  8.17D-01  1.37D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00  1.47D+00  1.75D+00  1.54D+00
 E= -2747.21956298624     Delta-E=       -0.000000236483 Rises=F Damp=F
 DIIS: error= 6.68D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.21956298624     IErMin=15 ErrMin= 6.68D-06
 ErrMax= 6.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.08D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-04-0.214D-05 0.150D-02 0.957D-03-0.160D-02-0.342D-02
 Coeff-Com: -0.152D-01-0.241D-01-0.149D-01 0.735D-01 0.102D+00-0.117D+00
 Coeff-Com: -0.501D+00 0.921D-01 0.141D+01
 Coeff:     -0.237D-04-0.214D-05 0.150D-02 0.957D-03-0.160D-02-0.342D-02
 Coeff:     -0.152D-01-0.241D-01-0.149D-01 0.735D-01 0.102D+00-0.117D+00
 Coeff:     -0.501D+00 0.921D-01 0.141D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=3.59D-03 DE=-2.36D-07 OVMax= 4.00D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  8.64D-01  8.76D-02  9.63D-01  8.17D-01  1.38D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.51D+00  1.89D+00  2.16D+00  2.26D+00
 E= -2747.21956323819     Delta-E=       -0.000000251954 Rises=F Damp=F
 DIIS: error= 5.37D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.21956323819     IErMin=16 ErrMin= 5.37D-06
 ErrMax= 5.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-08 BMatP= 8.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-04-0.188D-05 0.491D-03 0.327D-03-0.133D-02-0.492D-02
 Coeff-Com:  0.902D-02 0.320D-01 0.253D-03-0.744D-01 0.194D-01 0.167D+00
 Coeff-Com: -0.235D+00-0.581D+00 0.118D+00 0.155D+01
 Coeff:     -0.305D-04-0.188D-05 0.491D-03 0.327D-03-0.133D-02-0.492D-02
 Coeff:      0.902D-02 0.320D-01 0.253D-03-0.744D-01 0.194D-01 0.167D+00
 Coeff:     -0.235D+00-0.581D+00 0.118D+00 0.155D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.94D-05 MaxDP=4.28D-03 DE=-2.52D-07 OVMax= 4.69D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  8.64D-01  8.77D-02  9.63D-01  8.16D-01  1.38D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.57D+00  1.96D+00  2.71D+00  3.00D+00
                    CP:  2.50D+00
 E= -2747.21956345152     Delta-E=       -0.000000213328 Rises=F Damp=F
 DIIS: error= 3.63D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.21956345152     IErMin=17 ErrMin= 3.63D-06
 ErrMax= 3.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-08 BMatP= 5.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-05 0.116D-05-0.730D-03-0.504D-03-0.505D-04-0.219D-02
 Coeff-Com:  0.172D-01 0.457D-01 0.221D-01-0.121D+00-0.769D-01 0.215D+00
 Coeff-Com:  0.252D+00-0.475D+00-0.109D+01 0.103D+01 0.119D+01
 Coeff:     -0.467D-05 0.116D-05-0.730D-03-0.504D-03-0.505D-04-0.219D-02
 Coeff:      0.172D-01 0.457D-01 0.221D-01-0.121D+00-0.769D-01 0.215D+00
 Coeff:      0.252D+00-0.475D+00-0.109D+01 0.103D+01 0.119D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=4.66D-03 DE=-2.13D-07 OVMax= 5.16D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.60D-06    CP:  8.64D-01  8.78D-02  9.63D-01  8.16D-01  1.39D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.97D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00
 E= -2747.21956358424     Delta-E=       -0.000000132717 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.21956358424     IErMin=18 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-09 BMatP= 2.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-05 0.614D-06-0.522D-03-0.322D-03 0.710D-03 0.104D-02
 Coeff-Com:  0.351D-02 0.511D-02 0.988D-02-0.231D-01-0.350D-01 0.312D-01
 Coeff-Com:  0.182D+00 0.115D-01-0.484D+00-0.172D+00 0.478D+00 0.992D+00
 Coeff:      0.922D-05 0.614D-06-0.522D-03-0.322D-03 0.710D-03 0.104D-02
 Coeff:      0.351D-02 0.511D-02 0.988D-02-0.231D-01-0.350D-01 0.312D-01
 Coeff:      0.182D+00 0.115D-01-0.484D+00-0.172D+00 0.478D+00 0.992D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=2.49D-03 DE=-1.33D-07 OVMax= 2.52D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  8.63D-01  8.78D-02  9.63D-01  8.16D-01  1.39D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00  1.96D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00
 E= -2747.21956360950     Delta-E=       -0.000000025268 Rises=F Damp=F
 DIIS: error= 4.98D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.21956360950     IErMin=19 ErrMin= 4.98D-07
 ErrMax= 4.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-09 BMatP= 6.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-05 0.224D-06 0.509D-04-0.205D-04-0.168D-03 0.105D-03
 Coeff-Com: -0.182D-02-0.623D-02-0.174D-02 0.145D-01 0.670D-02-0.267D-01
 Coeff-Com: -0.677D-02 0.872D-01 0.113D+00-0.241D+00-0.160D+00 0.204D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.369D-05 0.224D-06 0.509D-04-0.205D-04-0.168D-03 0.105D-03
 Coeff:     -0.182D-02-0.623D-02-0.174D-02 0.145D-01 0.670D-02-0.267D-01
 Coeff:     -0.677D-02 0.872D-01 0.113D+00-0.241D+00-0.160D+00 0.204D+00
 Coeff:      0.102D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=3.69D-06 MaxDP=8.53D-04 DE=-2.53D-08 OVMax= 7.89D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.33D-07    CP:  8.63D-01  8.78D-02  9.63D-01  8.15D-01  1.39D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00  1.41D+00
 E= -2747.21956361228     Delta-E=       -0.000000002779 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361228     IErMin=20 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05-0.128D-06 0.138D-03 0.942D-04-0.194D-03-0.359D-03
 Coeff-Com: -0.181D-02-0.210D-02-0.607D-03 0.798D-02 0.735D-02-0.167D-01
 Coeff-Com: -0.391D-01 0.255D-01 0.141D+00-0.377D-01-0.151D+00-0.145D+00
 Coeff-Com:  0.280D+00 0.933D+00
 Coeff:     -0.125D-05-0.128D-06 0.138D-03 0.942D-04-0.194D-03-0.359D-03
 Coeff:     -0.181D-02-0.210D-02-0.607D-03 0.798D-02 0.735D-02-0.167D-01
 Coeff:     -0.391D-01 0.255D-01 0.141D+00-0.377D-01-0.151D+00-0.145D+00
 Coeff:      0.280D+00 0.933D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=5.75D-07 MaxDP=6.82D-05 DE=-2.78D-09 OVMax= 2.06D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.21956361320     Delta-E=       -0.000000000917 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361320     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.98D-11 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.825D-06 0.204D-04 0.281D-04-0.290D-04-0.163D-03-0.658D-04
 Coeff-Com:  0.107D-02 0.744D-03-0.180D-02-0.387D-03 0.148D-02-0.399D-02
 Coeff-Com: -0.120D-01 0.243D-02 0.410D-01 0.231D-02-0.652D-01-0.149D+00
 Coeff-Com:  0.184D+00 0.999D+00
 Coeff:     -0.825D-06 0.204D-04 0.281D-04-0.290D-04-0.163D-03-0.658D-04
 Coeff:      0.107D-02 0.744D-03-0.180D-02-0.387D-03 0.148D-02-0.399D-02
 Coeff:     -0.120D-01 0.243D-02 0.410D-01 0.231D-02-0.652D-01-0.149D+00
 Coeff:      0.184D+00 0.999D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=1.06D-05 DE=-9.17D-10 OVMax= 8.00D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.00D+00
 E= -2747.21956361331     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 8.81D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361331     IErMin=20 ErrMin= 8.81D-08
 ErrMax= 8.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-11 BMatP= 7.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-04-0.267D-04 0.782D-04 0.137D-03 0.614D-03 0.910D-03
 Coeff-Com:  0.324D-03-0.335D-02-0.246D-02 0.671D-02 0.135D-01-0.128D-01
 Coeff-Com: -0.530D-01 0.254D-01 0.559D-01 0.415D-01-0.136D+00-0.310D+00
 Coeff-Com:  0.175D+00 0.120D+01
 Coeff:     -0.478D-04-0.267D-04 0.782D-04 0.137D-03 0.614D-03 0.910D-03
 Coeff:      0.324D-03-0.335D-02-0.246D-02 0.671D-02 0.135D-01-0.128D-01
 Coeff:     -0.530D-01 0.254D-01 0.559D-01 0.415D-01-0.136D+00-0.310D+00
 Coeff:      0.175D+00 0.120D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=2.53D-05 DE=-1.11D-10 OVMax= 7.06D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  1.89D+00
 E= -2747.21956361339     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 6.85D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361339     IErMin=20 ErrMin= 6.85D-08
 ErrMax= 6.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-11 BMatP= 3.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.827D-05-0.322D-05 0.766D-04 0.329D-04-0.523D-03-0.518D-03
 Coeff-Com:  0.942D-03 0.785D-03-0.789D-03-0.101D-02 0.519D-02 0.457D-02
 Coeff-Com: -0.167D-01-0.527D-02 0.211D-01 0.610D-01-0.553D-01-0.402D+00
 Coeff-Com: -0.214D-02 0.139D+01
 Coeff:     -0.827D-05-0.322D-05 0.766D-04 0.329D-04-0.523D-03-0.518D-03
 Coeff:      0.942D-03 0.785D-03-0.789D-03-0.101D-02 0.519D-02 0.457D-02
 Coeff:     -0.167D-01-0.527D-02 0.211D-01 0.610D-01-0.553D-01-0.402D+00
 Coeff:     -0.214D-02 0.139D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=2.30D-05 DE=-8.09D-11 OVMax= 5.59D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.00D+00  2.48D+00  1.87D+00
 E= -2747.21956361341     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361341     IErMin=20 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.91D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-05-0.341D-04-0.117D-03 0.101D-03 0.271D-03-0.455D-06
 Coeff-Com: -0.428D-03-0.478D-03 0.171D-03 0.336D-02 0.532D-02-0.952D-02
 Coeff-Com: -0.677D-02-0.917D-06 0.388D-01 0.632D-01-0.128D+00-0.411D+00
 Coeff-Com:  0.231D+00 0.121D+01
 Coeff:     -0.494D-05-0.341D-04-0.117D-03 0.101D-03 0.271D-03-0.455D-06
 Coeff:     -0.428D-03-0.478D-03 0.171D-03 0.336D-02 0.532D-02-0.952D-02
 Coeff:     -0.677D-02-0.917D-06 0.388D-01 0.632D-01-0.128D+00-0.411D+00
 Coeff:      0.231D+00 0.121D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.53D-05 DE=-1.91D-11 OVMax= 4.12D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.12D-08    CP:  1.00D+00  2.79D+00  2.29D+00  1.73D+00
 E= -2747.21956361345     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361345     IErMin=20 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-12 BMatP= 5.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04-0.369D-05 0.176D-03 0.147D-03-0.287D-03-0.298D-03
 Coeff-Com:  0.208D-03 0.420D-03-0.122D-02-0.183D-02 0.417D-02 0.235D-02
 Coeff-Com: -0.453D-02-0.204D-01 0.150D-01 0.123D+00 0.144D-01-0.456D+00
 Coeff-Com: -0.358D-01 0.136D+01
 Coeff:     -0.225D-04-0.369D-05 0.176D-03 0.147D-03-0.287D-03-0.298D-03
 Coeff:      0.208D-03 0.420D-03-0.122D-02-0.183D-02 0.417D-02 0.235D-02
 Coeff:     -0.453D-02-0.204D-01 0.150D-01 0.123D+00 0.144D-01-0.456D+00
 Coeff:     -0.358D-01 0.136D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=7.58D-08 MaxDP=1.32D-05 DE=-4.27D-11 OVMax= 2.17D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.00D+00  2.88D+00  2.41D+00  2.36D+00  1.66D+00
 E= -2747.21956361352     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.21956361352     IErMin=20 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-12 BMatP= 2.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-04 0.882D-04-0.357D-04-0.214D-03 0.408D-05 0.410D-03
 Coeff-Com: -0.360D-05-0.199D-02-0.253D-02 0.573D-02 0.320D-02-0.268D-02
 Coeff-Com: -0.221D-01-0.126D-01 0.903D-01 0.138D+00-0.226D+00-0.404D+00
 Coeff-Com:  0.375D+00 0.106D+01
 Coeff:      0.547D-04 0.882D-04-0.357D-04-0.214D-03 0.408D-05 0.410D-03
 Coeff:     -0.360D-05-0.199D-02-0.253D-02 0.573D-02 0.320D-02-0.268D-02
 Coeff:     -0.221D-01-0.126D-01 0.903D-01 0.138D+00-0.226D+00-0.404D+00
 Coeff:      0.375D+00 0.106D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=4.54D-08 MaxDP=9.20D-06 DE=-6.09D-11 OVMax= 1.11D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  2.91D+00  2.51D+00  2.75D+00  1.91D+00
                    CP:  1.61D+00
 E= -2747.21956361344     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.21956361352     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.50D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-04-0.361D-04 0.433D-04 0.110D-03 0.784D-04-0.136D-03
 Coeff-Com: -0.242D-03-0.341D-03 0.223D-03 0.209D-03 0.176D-02 0.217D-02
 Coeff-Com: -0.121D-01-0.340D-01 0.349D-01 0.147D+00-0.107D+00-0.493D+00
 Coeff-Com:  0.297D+00 0.116D+01
 Coeff:     -0.348D-04-0.361D-04 0.433D-04 0.110D-03 0.784D-04-0.136D-03
 Coeff:     -0.242D-03-0.341D-03 0.223D-03 0.209D-03 0.176D-02 0.217D-02
 Coeff:     -0.121D-01-0.340D-01 0.349D-01 0.147D+00-0.107D+00-0.493D+00
 Coeff:      0.297D+00 0.116D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=6.27D-06 DE= 7.46D-11 OVMax= 8.45D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.97D-09    CP:  1.00D+00  2.96D+00  2.61D+00  2.94D+00  2.10D+00
                    CP:  1.87D+00  1.92D+00
 E= -2747.21956361347     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.21956361352     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-13 BMatP= 5.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-05-0.221D-04-0.380D-04 0.504D-04 0.249D-03 0.870D-03
 Coeff-Com:  0.722D-03-0.288D-02-0.158D-02 0.219D-02 0.120D-01 0.232D-02
 Coeff-Com: -0.664D-01-0.601D-01 0.212D+00 0.180D+00-0.509D+00-0.459D+00
 Coeff-Com:  0.508D+00 0.118D+01
 Coeff:      0.167D-05-0.221D-04-0.380D-04 0.504D-04 0.249D-03 0.870D-03
 Coeff:      0.722D-03-0.288D-02-0.158D-02 0.219D-02 0.120D-01 0.232D-02
 Coeff:     -0.664D-01-0.601D-01 0.212D+00 0.180D+00-0.509D+00-0.459D+00
 Coeff:      0.508D+00 0.118D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=5.33D-06 DE=-2.91D-11 OVMax= 8.57D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.65D-09    CP:  1.00D+00  3.00D+00  2.71D+00  3.00D+00  2.14D+00
                    CP:  2.21D+00  2.73D+00  1.97D+00
 E= -2747.21956361350     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 6.21D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.21956361352     IErMin=20 ErrMin= 6.21D-09
 ErrMax= 6.21D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.97D-14 BMatP= 3.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-05-0.584D-05 0.861D-05 0.594D-04 0.138D-03-0.414D-04
 Coeff-Com: -0.647D-03 0.924D-04 0.908D-03 0.145D-02 0.834D-03-0.657D-02
 Coeff-Com: -0.172D-01 0.112D-02 0.642D-01 0.577D-01-0.202D+00-0.282D+00
 Coeff-Com:  0.278D+00 0.110D+01
 Coeff:     -0.717D-05-0.584D-05 0.861D-05 0.594D-04 0.138D-03-0.414D-04
 Coeff:     -0.647D-03 0.924D-04 0.908D-03 0.145D-02 0.834D-03-0.657D-02
 Coeff:     -0.172D-01 0.112D-02 0.642D-01 0.577D-01-0.202D+00-0.282D+00
 Coeff:      0.278D+00 0.110D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.91D-06 DE=-2.91D-11 OVMax= 4.62D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.49D-09    CP:  1.00D+00  3.00D+00  2.77D+00  3.00D+00  2.15D+00
                    CP:  2.24D+00  3.00D+00  2.71D+00  1.35D+00
 E= -2747.21956361338     Delta-E=        0.000000000119 Rises=F Damp=F
 DIIS: error= 4.51D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.21956361352     IErMin=20 ErrMin= 4.51D-09
 ErrMax= 4.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.08D-14 BMatP= 9.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04-0.396D-04-0.221D-03-0.224D-03 0.245D-03 0.741D-03
 Coeff-Com:  0.179D-03-0.953D-03-0.324D-02 0.327D-03 0.215D-01 0.163D-01
 Coeff-Com: -0.736D-01-0.500D-01 0.193D+00 0.134D+00-0.266D+00-0.384D+00
 Coeff-Com:  0.271D+00 0.114D+01
 Coeff:      0.328D-04-0.396D-04-0.221D-03-0.224D-03 0.245D-03 0.741D-03
 Coeff:      0.179D-03-0.953D-03-0.324D-02 0.327D-03 0.215D-01 0.163D-01
 Coeff:     -0.736D-01-0.500D-01 0.193D+00 0.134D+00-0.266D+00-0.384D+00
 Coeff:      0.271D+00 0.114D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=2.26D-06 DE= 1.19D-10 OVMax= 3.05D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.93D-09    CP:  1.00D+00  3.00D+00  2.80D+00  3.00D+00  2.18D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  1.51D+00  1.66D+00
 E= -2747.21956361351     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 3.22D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.21956361352     IErMin=20 ErrMin= 3.22D-09
 ErrMax= 3.22D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-14 BMatP= 5.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-06-0.546D-04-0.860D-04 0.111D-03 0.302D-03-0.107D-03
 Coeff-Com: -0.615D-03-0.234D-04 0.384D-03 0.298D-02 0.288D-02-0.627D-02
 Coeff-Com: -0.175D-01 0.925D-03 0.716D-01 0.818D-01-0.149D+00-0.426D+00
 Coeff-Com:  0.174D+00 0.126D+01
 Coeff:     -0.344D-06-0.546D-04-0.860D-04 0.111D-03 0.302D-03-0.107D-03
 Coeff:     -0.615D-03-0.234D-04 0.384D-03 0.298D-02 0.288D-02-0.627D-02
 Coeff:     -0.175D-01 0.925D-03 0.716D-01 0.818D-01-0.149D+00-0.426D+00
 Coeff:      0.174D+00 0.126D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=6.58D-09 MaxDP=7.66D-07 DE=-1.26D-10 OVMax= 2.23D-07

 Error on total polarization charges =  0.01385
 SCF Done:  E(UBHandHLYP) =  -2747.21956361     A.U. after   31 cycles
            NFock= 31  Conv=0.66D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7570 S= 0.5035
 <L.S>= 0.000000000000E+00
 KE= 2.739283690523D+03 PE=-9.634455523446D+03 EE= 2.584721166182D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7570,   after     0.7500
 Leave Link  502 at Wed Jul 14 17:40:10 2021, MaxMem=  4294967296 cpu:      4321.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10840398D+03


 **** Warning!!: The largest beta MO coefficient is  0.10972099D+03

 Leave Link  801 at Wed Jul 14 17:40:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 17:40:13 2021, MaxMem=  4294967296 cpu:        39.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 17:40:13 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     225
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 17:44:26 2021, MaxMem=  4294967296 cpu:      3997.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.50D+02 2.19D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D+01 5.56D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 6.20D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D-02 1.29D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.35D-04 9.05D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 1.41D-06 1.58D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D-08 9.18D-06.
     43 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D-10 9.41D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 8.43D-13 5.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D-14 6.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   637 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      168.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 18:01:15 2021, MaxMem=  4294967296 cpu:     16124.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     225
 Leave Link  701 at Wed Jul 14 18:01:31 2021, MaxMem=  4294967296 cpu:       227.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 18:01:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 18:04:54 2021, MaxMem=  4294967296 cpu:      3234.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.77504241D+00-2.64923752D+00-2.14916567D+00
 Polarizability= 2.07611326D+02-1.89340090D+00 1.51412978D+02
                -6.29032541D+00 1.24127430D+00 1.47371283D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.003898321   -0.001448148   -0.001555429
      2        6           0.014064086   -0.014821081    0.017877194
      3        1          -0.001168083    0.000960822    0.002070671
      4        1           0.001291965   -0.000235838   -0.002210592
      5        1          -0.002899755   -0.001270044    0.000705799
      6        6           0.001303666    0.004573814   -0.007209119
      7        8          -0.000518134    0.014609106    0.019573504
      8        8           0.012339680   -0.006289673   -0.004534234
      9        1          -0.005858939    0.000400374    0.003086436
     10        7          -0.041075145   -0.015864974   -0.004108440
     11        1           0.007429358    0.000138806   -0.005072485
     12        1           0.003092119    0.020537478   -0.006661109
     13        1           0.018605938    0.006714592   -0.001267352
     14        1          -0.026008244   -0.051345718   -0.018758066
     15        6           0.049208716    0.118938054    0.053481069
     16        1           0.005396724    0.000300081    0.010126181
     17        1           0.002700583   -0.003524876    0.011968247
     18        6          -0.023816148   -0.022912599   -0.046738290
     19        1           0.044254160   -0.017349033    0.014378094
     20        8           0.089621166   -0.029426212    0.029688954
     21        6          -0.108622893   -0.047831252   -0.031456999
     22        7           0.012962797    0.040972990   -0.037834653
     23        1          -0.026879128   -0.006348447    0.006326395
     24        8           0.032061294    0.030399347    0.005918997
     25        1          -0.010219592    0.013125358   -0.004315568
     26        1          -0.021812689    0.007531141   -0.005045453
     27       29           0.011108361    0.022696025    0.007253260
     28       17          -0.040460185   -0.063230093   -0.005687012
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.118938054 RMS     0.029252463
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 18:04:54 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.078189038 RMS     0.014380625
 Search for a local minimum.
 Step number   4 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14381D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.03512  -0.02266  -0.01378  -0.01258  -0.00785
     Eigenvalues ---   -0.00529  -0.00330  -0.00207  -0.00120   0.00038
     Eigenvalues ---    0.00198   0.00270   0.00526   0.00598   0.01344
     Eigenvalues ---    0.01503   0.02856   0.02957   0.03151   0.03772
     Eigenvalues ---    0.03979   0.04662   0.04677   0.04853   0.04923
     Eigenvalues ---    0.05000   0.05011   0.05623   0.05766   0.06200
     Eigenvalues ---    0.06472   0.06708   0.07387   0.07911   0.09000
     Eigenvalues ---    0.09745   0.10663   0.11047   0.11518   0.11838
     Eigenvalues ---    0.13217   0.13903   0.14054   0.14698   0.15243
     Eigenvalues ---    0.15919   0.17383   0.17865   0.17875   0.18799
     Eigenvalues ---    0.18883   0.20858   0.21014   0.22048   0.24303
     Eigenvalues ---    0.25810   0.28778   0.29836   0.31754   0.31830
     Eigenvalues ---    0.34065   0.34904   0.34957   0.35499   0.36135
     Eigenvalues ---    0.36241   0.36813   0.38676   0.42156   0.42949
     Eigenvalues ---    0.44121   0.47544   0.49052   0.54066   0.57009
     Eigenvalues ---    0.62789   0.85480   1.08695
 Eigenvalue     1 is  -3.51D-02 should be greater than     0.000000 Eigenvector:
                          R22       R16       R23       R18       A41
   1                    0.45855  -0.33249   0.28997   0.26418  -0.22789
                          D66       D68       D53       D67       D69
   1                   -0.22588  -0.22004   0.21032  -0.15247  -0.14664
 Eigenvalue     2 is  -2.27D-02 should be greater than     0.000000 Eigenvector:
                          D12       A16       D27       D10       D13
   1                    0.32047  -0.30393  -0.29607   0.28157   0.25624
                          D14       D26       D23       D11       D16
   1                    0.25595  -0.23702   0.22554   0.21734   0.20632
 Eigenvalue     3 is  -1.38D-02 should be greater than     0.000000 Eigenvector:
                          D40       D41       D42       D55       D51
   1                   -0.35798  -0.34622  -0.30314   0.26587   0.26197
                          D26       R23       A49       D53       R22
   1                    0.21543  -0.18875  -0.17882   0.17376  -0.16814
 Eigenvalue     4 is  -1.26D-02 should be greater than     0.000000 Eigenvector:
                          D22       D26       D23       D27       D63
   1                   -0.42358  -0.39970  -0.37375  -0.35072   0.27230
                          D62       A51       A46       D69       D13
   1                    0.24728   0.16230   0.15308  -0.12892  -0.12435
 Eigenvalue     5 is  -7.85D-03 should be greater than     0.000000 Eigenvector:
                          D63       D62       A51       D69       A46
   1                    0.39834   0.38664  -0.25206  -0.25028  -0.24001
                          D27       D22       A49       D23       D42
   1                    0.21579   0.20034   0.19104   0.18279  -0.15803
 Eigenvalue     6 is  -5.29D-03 should be greater than     0.000000 Eigenvector:
                          D67       D65       D62       D63       A49
   1                   -0.41792  -0.37080  -0.31767  -0.31007   0.25679
                          D69       D26       A51       A46       D66
   1                   -0.25122  -0.24695  -0.19466  -0.17421  -0.15680
 Eigenvalue     7 is  -3.30D-03 should be greater than     0.000000 Eigenvector:
                          D62       D63       D66       D44       D52
   1                   -0.40498  -0.38269   0.23490   0.22091  -0.21611
                          D54       D56       D46       D50       D43
   1                   -0.21434  -0.20656   0.20498   0.19954   0.19665
 Eigenvalue     8 is  -2.07D-03 should be greater than     0.000000 Eigenvector:
                          D40       D28       R18       D30       D29
   1                   -0.31708  -0.26721  -0.24174  -0.23782  -0.23339
                          D47       D31       D48       D34       A36
   1                   -0.20565  -0.20334  -0.19993  -0.19829  -0.18796
 Eigenvalue     9 is  -1.20D-03 should be greater than     0.000000 Eigenvector:
                          D40       D37       D39       D53       D38
   1                   -0.27537   0.26684   0.25023  -0.24234   0.24055
                          D51       D34       D47       D48       D36
   1                   -0.19737   0.19681  -0.19666  -0.18302   0.18020
 RFO step:  Lambda=-1.04618035D-01 EMin=-3.51179462D-02
 Quintic linear search produced a step of  0.27354.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.583
 Iteration  1 RMS(Cart)=  0.17688147 RMS(Int)=  0.01269483
 Iteration  2 RMS(Cart)=  0.02131919 RMS(Int)=  0.00228448
 Iteration  3 RMS(Cart)=  0.00020273 RMS(Int)=  0.00228143
 Iteration  4 RMS(Cart)=  0.00000048 RMS(Int)=  0.00228143
 ITry= 1 IFail=0 DXMaxC= 6.64D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88259   0.00038  -0.00196  -0.00380  -0.00576   2.87683
    R2        2.05806  -0.00156  -0.00491   0.00037  -0.00454   2.05352
    R3        2.05527  -0.00251  -0.00522  -0.00042  -0.00564   2.04963
    R4        2.06327  -0.00278  -0.00434  -0.00204  -0.00638   2.05689
    R5        2.87742  -0.00214   0.00035  -0.00276  -0.00241   2.87501
    R6        2.76730   0.01529  -0.00004   0.01208   0.01204   2.77934
    R7        2.06821  -0.00470  -0.00427  -0.00444  -0.00871   2.05950
    R8        2.32864  -0.00329   0.00253  -0.00701  -0.00448   2.32416
    R9        2.44181   0.00783  -0.01383   0.01318  -0.00065   2.44116
   R10        3.71658   0.00504  -0.02961   0.02092  -0.00868   3.70790
   R11        1.80961   0.00083  -0.00176   0.00222   0.00046   1.81007
   R12        1.93188  -0.00281  -0.00358  -0.00069  -0.00426   1.92762
   R13        1.93500  -0.00741  -0.01943  -0.00171  -0.02114   1.91386
   R14        2.29837  -0.05830  -0.05578  -0.10312  -0.15890   2.13947
   R15        2.94888   0.01838   0.02227  -0.01412   0.00815   2.95703
   R16        2.42770  -0.02212  -0.05214   0.11941   0.06307   2.49077
   R17        2.91392  -0.00919  -0.02020  -0.02357  -0.04376   2.87015
   R18        3.25289  -0.01102   0.01282  -0.16775  -0.15089   3.10200
   R19        2.05330  -0.00310  -0.00545   0.00073  -0.00472   2.04858
   R20        2.04828  -0.00301  -0.00606  -0.00159  -0.00765   2.04063
   R21        2.05939  -0.00141  -0.00481   0.00044  -0.00437   2.05502
   R22        2.68052  -0.01738  -0.01247  -0.27329  -0.28690   2.39362
   R23        2.80212  -0.00005   0.02306  -0.12949  -0.10590   2.69622
   R24        2.21389   0.07819  -0.03228   0.05197   0.01975   2.23364
   R25        3.71514   0.01501   0.05115   0.00862   0.05974   3.77488
   R26        2.49724  -0.00030  -0.02491  -0.00099  -0.02590   2.47134
   R27        1.86742   0.02090  -0.05896   0.04767  -0.01039   1.85703
   R28        3.71427   0.01443  -0.03787   0.03883   0.00031   3.71458
   R29        1.77947   0.01974  -0.04594   0.03480  -0.01114   1.76834
   R30        3.84363   0.07481   0.03369   0.10890   0.14259   3.98621
    A1        1.94020   0.00230   0.00168   0.00245   0.00411   1.94431
    A2        1.91425  -0.00147  -0.00072  -0.00259  -0.00331   1.91094
    A3        1.94008   0.00107   0.00095   0.00393   0.00487   1.94496
    A4        1.87405  -0.00107  -0.00079  -0.00583  -0.00662   1.86742
    A5        1.90912  -0.00052  -0.00052   0.00064   0.00008   1.90921
    A6        1.88412  -0.00046  -0.00072   0.00103   0.00031   1.88443
    A7        1.95365   0.00436  -0.00303   0.01643   0.01361   1.96726
    A8        1.92511   0.00703   0.00192   0.02626   0.02831   1.95342
    A9        1.87652  -0.00154   0.00001   0.00305   0.00311   1.87963
   A10        1.91249  -0.00974  -0.00001  -0.03049  -0.03079   1.88171
   A11        1.87701  -0.00165  -0.00044  -0.00102  -0.00183   1.87518
   A12        1.91803   0.00153   0.00159  -0.01482  -0.01356   1.90447
   A13        2.17160  -0.00597   0.01208  -0.03025  -0.01820   2.15339
   A14        2.10450  -0.00132  -0.00532   0.00881   0.00345   2.10794
   A15        2.00706   0.00730  -0.00676   0.02135   0.01455   2.02161
   A16        2.07912   0.02072   0.02719  -0.04298  -0.01579   2.06333
   A17        2.06264  -0.01187  -0.01246  -0.02148  -0.03393   2.02870
   A18        1.70893   0.03516  -0.07520   0.07723   0.00396   1.71289
   A19        1.85120   0.00421   0.03922   0.01087   0.05114   1.90234
   A20        1.62263   0.00480   0.03627   0.01150   0.05335   1.67598
   A21        1.57920   0.00766   0.00469   0.02847   0.03438   1.61357
   A22        2.21799  -0.00084   0.00450   0.05355   0.05581   2.27380
   A23        1.73338   0.00640   0.00745   0.00981   0.01319   1.74657
   A24        1.65901  -0.00428  -0.00694   0.05382   0.05288   1.71189
   A25        1.52875  -0.00577   0.00248  -0.01150  -0.00843   1.52032
   A26        1.97240   0.01096   0.00967   0.04619   0.05406   2.02645
   A27        2.35160  -0.00874  -0.00667  -0.08766  -0.09692   2.25468
   A28        2.26336  -0.00942  -0.01703  -0.07808  -0.09118   2.17218
   A29        1.92506  -0.00482  -0.00398   0.01303   0.00645   1.93152
   A30        2.07508  -0.00938  -0.00394  -0.03182  -0.03712   2.03796
   A31        2.01571  -0.01336  -0.01140  -0.03619  -0.04867   1.96704
   A32        1.72824   0.02888   0.02696   0.06482   0.09318   1.82142
   A33        1.94098   0.00948   0.00691   0.01745   0.02178   1.96276
   A34        1.80698  -0.00724  -0.00988   0.00065  -0.00826   1.79872
   A35        1.85364  -0.00466  -0.00663   0.00168  -0.00314   1.85050
   A36        2.05404   0.01638  -0.00046   0.02372   0.02013   2.07417
   A37        2.23307  -0.03247  -0.00864  -0.09171  -0.09947   2.13360
   A38        1.93555   0.01761   0.01128   0.04945   0.06057   1.99612
   A39        2.20921  -0.02233  -0.02451  -0.03302  -0.06030   2.14890
   A40        2.01417   0.01409   0.01580   0.02352   0.04018   2.05435
   A41        2.08723  -0.00201   0.00784   0.11625   0.12372   2.21094
   A42        1.83684   0.01733   0.00960   0.00829   0.01660   1.85344
   A43        2.37017   0.00915  -0.01957   0.02664   0.00035   2.37053
   A44        2.24172  -0.01343  -0.02221  -0.05715  -0.08632   2.15540
   A45        2.09136  -0.01400  -0.01442  -0.02866  -0.04308   2.04828
   A46        1.70824  -0.00351   0.01388  -0.02211  -0.00808   1.70016
   A47        1.55982   0.01176  -0.00417   0.02980   0.02478   1.58459
   A48        1.45640   0.00215  -0.00419   0.00826   0.00347   1.45987
   A49        1.83899   0.00927   0.01650   0.07209   0.08729   1.92628
   A50        1.58097   0.01662   0.02042   0.03385   0.05264   1.63361
   A51        3.16464  -0.00136   0.00969  -0.01385  -0.00461   3.16003
   A52        3.14715   0.02951   0.01917   0.06447   0.08364   3.23079
    D1       -1.03064  -0.00205   0.00055  -0.01760  -0.01696  -1.04759
    D2        3.11826   0.00243   0.00128  -0.00855  -0.00734   3.11093
    D3        1.02707  -0.00253  -0.00173  -0.00757  -0.00935   1.01771
    D4       -3.10043  -0.00121   0.00095  -0.01024  -0.00919  -3.10963
    D5        1.04846   0.00327   0.00168  -0.00120   0.00043   1.04889
    D6       -1.04273  -0.00169  -0.00133  -0.00021  -0.00159  -1.04432
    D7        1.10054  -0.00035   0.00171  -0.01231  -0.01050   1.09004
    D8       -1.03375   0.00412   0.00244  -0.00327  -0.00087  -1.03463
    D9       -3.12495  -0.00084  -0.00057  -0.00228  -0.00289  -3.12784
   D10        3.13123   0.00063   0.00403   0.09853   0.10262  -3.04934
   D11       -0.01916   0.00167   0.00206   0.08465   0.08683   0.06766
   D12       -1.01048   0.00567   0.00440   0.12165   0.12591  -0.88457
   D13        2.12231   0.00672   0.00243   0.10778   0.11012   2.23242
   D14        1.07382   0.00105   0.00604   0.08606   0.09211   1.16594
   D15       -2.07657   0.00210   0.00407   0.07219   0.07632  -2.00025
   D16       -2.32754  -0.00650  -0.01342   0.05238   0.04062  -2.28693
   D17       -0.66214   0.00989   0.02025   0.08968   0.10813  -0.55401
   D18        1.79731  -0.01009  -0.01089   0.03474   0.02585   1.82316
   D19       -2.82047   0.00630   0.02279   0.07204   0.09336  -2.72711
   D20       -0.26161  -0.00316  -0.01129   0.06305   0.05329  -0.20831
   D21        1.40380   0.01323   0.02239   0.10034   0.12080   1.52460
   D22        0.32451   0.00321  -0.00913   0.07915   0.07002   0.39453
   D23       -2.80872   0.00225  -0.00725   0.09237   0.08513  -2.72359
   D24        0.01010   0.00000   0.00226   0.00442   0.00676   0.01686
   D25       -3.13950   0.00089   0.00048  -0.00845  -0.00805   3.13564
   D26        2.78911  -0.00502  -0.01099  -0.10424  -0.11447   2.67464
   D27       -1.65403   0.00590   0.00548  -0.02785  -0.02315  -1.67718
   D28       -1.86791   0.00976   0.00550  -0.00354   0.00194  -1.86596
   D29        0.50803  -0.00320  -0.00313  -0.06077  -0.06249   0.44554
   D30        2.47812   0.00323   0.00131  -0.03444  -0.03271   2.44540
   D31        0.35034   0.00869   0.00964   0.04900   0.05652   0.40686
   D32        2.72628  -0.00427   0.00101  -0.00823  -0.00791   2.71836
   D33       -1.58683   0.00216   0.00545   0.01810   0.02187  -1.56496
   D34        2.66407  -0.00147  -0.00511  -0.03053  -0.03525   2.62882
   D35       -1.24317  -0.01444  -0.01374  -0.08776  -0.09968  -1.34285
   D36        0.72691  -0.00800  -0.00930  -0.06143  -0.06991   0.65700
   D37       -0.16436   0.01014  -0.00062   0.08875   0.08741  -0.07696
   D38        2.21158  -0.00282  -0.00925   0.03152   0.02297   2.23455
   D39       -2.10153   0.00362  -0.00481   0.05786   0.05275  -2.04877
   D40       -0.98550   0.01379   0.01963   0.14957   0.17079  -0.81471
   D41       -2.53504   0.00849   0.01225   0.12567   0.13622  -2.39882
   D42        1.68413   0.00266   0.00324   0.10457   0.10618   1.79032
   D43        1.58190  -0.01481  -0.00647  -0.01151  -0.01969   1.56220
   D44       -2.10460   0.01044   0.00620   0.08033   0.08576  -2.01884
   D45       -3.05150  -0.00137   0.00343   0.03338   0.03713  -3.01437
   D46       -0.45481   0.02387   0.01610   0.12522   0.14258  -0.31223
   D47       -1.18333  -0.00553   0.00552   0.00797   0.01120  -1.17213
   D48        1.41336   0.01972   0.01820   0.09981   0.11665   1.53001
   D49       -0.14540  -0.01163  -0.00109  -0.07701  -0.08465  -0.23005
   D50        2.45129   0.01362   0.01159   0.01484   0.02080   2.47209
   D51        2.07924   0.00196   0.00455  -0.07074  -0.07242   2.00682
   D52       -1.52302   0.00186  -0.01075   0.02867   0.01964  -1.50338
   D53        0.40876  -0.00298   0.00634  -0.14876  -0.14509   0.26367
   D54        3.08969  -0.00307  -0.00896  -0.04935  -0.05303   3.03666
   D55       -2.42570   0.00636   0.00909  -0.03662  -0.03508  -2.46078
   D56        0.25523   0.00626  -0.00621   0.06279   0.05698   0.31221
   D57       -0.04992   0.01721   0.01646   0.06035   0.07786   0.02795
   D58       -2.71261   0.00766   0.02006   0.00020   0.01316  -2.69945
   D59       -2.94969   0.01524   0.00136   0.03858   0.04082  -2.90886
   D60        0.18634  -0.01427  -0.01781  -0.02590  -0.04282   0.14353
   D61        1.73618   0.00255   0.00032   0.00303   0.00416   1.74034
   D62       -0.56144  -0.00530  -0.00281  -0.02840  -0.03137  -0.59281
   D63        2.01438   0.02117   0.00845   0.07272   0.08134   2.09572
   D64       -0.20913  -0.00230   0.01138  -0.03505  -0.02297  -0.23210
   D65       -2.04873  -0.00966  -0.00308  -0.10351  -0.10522  -2.15395
   D66        0.54049   0.00486   0.00316   0.12061   0.12742   0.66791
   D67       -1.29911  -0.00249  -0.01131   0.05215   0.04517  -1.25394
   D68        2.41630   0.00299   0.00600   0.14183   0.13933   2.55563
   D69        0.57670  -0.00436  -0.00847   0.07336   0.05708   0.63378
         Item               Value     Threshold  Converged?
 Maximum Force            0.078189     0.000450     NO 
 RMS     Force            0.014381     0.000300     NO 
 Maximum Displacement     0.664196     0.001800     NO 
 RMS     Displacement     0.188325     0.001200     NO 
 Predicted change in Energy=-7.204341D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 18:04:55 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.308412    0.479635    2.805301
      2          6           0       -4.010722    0.742325    1.480418
      3          1           0       -2.841192   -0.501379    2.818740
      4          1           0       -4.035727    0.495439    3.609759
      5          1           0       -2.558475    1.239961    3.015634
      6          6           0       -3.061684    0.692320    0.292369
      7          8           0       -3.401314    0.968084   -0.857086
      8          8           0       -1.819663    0.374743    0.451423
      9          1           0       -1.547663    0.163781    1.345280
     10          7           0       -4.682463    2.050634    1.464942
     11          1           0       -4.753780   -0.042134    1.338142
     12          1           0       -5.590406    1.742728    1.116608
     13          1           0       -4.997178    2.270723    2.402075
     14          1           0       -5.495592    5.145876   -1.864111
     15          6           0       -6.098553    4.402481   -2.468748
     16          1           0       -7.991014    5.619182   -2.768577
     17          1           0       -6.459183    6.483741   -3.144994
     18          6           0       -6.967708    5.531573   -3.115506
     19          1           0       -7.229128    3.788557   -2.182085
     20          8           0       -4.454353    2.881069   -2.877777
     21          6           0       -5.001887    3.819600   -3.343040
     22          7           0       -6.479329    3.369467   -1.251192
     23          1           0       -7.377505    3.183503   -0.898499
     24          8           0       -4.976856    3.955254   -4.643521
     25          1           0       -7.085084    5.221700   -4.151261
     26          1           0       -5.798985    3.970390   -5.090205
     27         29           0       -4.976468    2.110321   -1.110388
     28         17           0       -6.199625    0.413337   -1.381977
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522353   0.000000
     3  H    1.086676   2.169264   0.000000
     4  H    1.084615   2.143752   1.745358   0.000000
     5  H    1.088458   2.171071   1.775095   1.757718   0.000000
     6  C    2.533956   1.521392   2.802871   3.463033   2.822995
     7  O    3.695983   2.426164   3.998094   4.536362   3.972689
     8  O    2.787134   2.448405   2.723105   3.860129   2.805285
     9  H    2.309039   2.533699   2.070444   3.380581   2.229346
    10  N    2.480446   1.470764   3.425758   2.727112   2.751937
    11  H    2.124591   1.089842   2.461924   2.442300   3.045835
    12  H    3.107182   1.904880   3.935918   3.191952   3.612711
    13  H    2.494497   2.039251   3.536444   2.352556   2.717756
    14  H    6.954205   5.725555   7.801694   7.329463   6.906138
    15  C    7.140672   5.775093   7.913013   7.514551   7.253422
    16  H    8.911218   7.594763   9.757051   9.087365   9.063507
    17  H    9.021233   7.768736   9.871570   9.346635   8.981431
    18  C    8.600492   7.266580   9.414878   8.898784   8.686205
    19  H    7.155067   5.749052   7.916172   7.388362   7.438187
    20  O    6.275144   4.874926   6.818618   6.924926   6.404677
    21  C    7.198980   5.806702   7.829879   7.766913   7.284060
    22  N    5.904318   4.523007   6.692073   6.153054   6.173629
    23  H    6.130787   4.791015   6.926353   6.222344   6.505448
    24  O    8.387405   6.982761   8.950306   8.998482   8.478445
    25  H    9.227360   7.825108   9.967205   9.584861   9.365299
    26  H    8.984839   7.536005   9.554929   9.532772   9.146626
    27  Cu   4.557869   3.084859   5.178651   5.076675   4.860893
    28  Cl   5.088890   3.618403   5.455438   5.441197   5.768905
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.229895   0.000000
     8  O    1.291808   2.136790   0.000000
     9  H    1.918394   2.988870   0.957846   0.000000
    10  N    2.418030   2.864450   3.468639   3.660806   0.000000
    11  H    2.120438   2.769248   3.093396   3.212731   2.097819
    12  H    2.859574   3.047567   4.066000   4.346163   1.020051
    13  H    3.269304   3.855617   4.182868   4.177939   1.012770
    14  H    5.514388   4.780590   6.452741   7.120927   4.617824
    15  C    5.532778   4.654851   6.561934   7.295477   4.796918
    16  H    7.611941   6.808219   8.715395   9.391591   6.450096
    17  H    7.543144   6.708767   8.472262   9.177553   6.637823
    18  C    7.091474   6.216515   8.112844   8.836780   6.190298
    19  H    5.751277   4.935873   6.917499   7.606599   4.775635
    20  O    4.096337   2.975163   4.930196   5.802302   4.427287
    21  C    5.173052   4.107669   6.032540   6.875829   5.133027
    22  N    4.607602   3.923791   5.794804   6.429574   3.513607
    23  H    5.123521   4.551911   6.371894   6.938323   3.759322
    24  O    6.219134   5.073717   6.981861   7.874031   6.405276
    25  H    7.513247   6.520353   8.508957   9.298255   6.882586
    26  H    6.871001   5.716814   7.711895   8.601132   6.921130
    27  Cu   2.764933   1.962136   3.926437   4.645000   2.592746
    28  Cl   3.567624   2.900655   4.748359   5.398237   3.617661
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.983621   0.000000
    13  H    2.557441   1.511001   0.000000
    14  H    6.141674   4.524941   5.168682   0.000000
    15  C    6.004618   4.493026   5.429765   1.132159   0.000000
    16  H    7.706836   5.990365   6.849152   2.696147   2.269728
    17  H    8.099010   6.433757   7.117370   2.087834   2.217883
    18  C    7.470119   5.844920   6.705210   1.970248   1.564792
    19  H    5.761383   4.213336   5.319769   2.224538   1.318059
    20  O    5.138945   4.305990   5.342661   2.690920   2.277146
    21  C    6.073551   4.954615   5.950243   2.046945   1.518820
    22  N    4.617488   3.007148   4.092722   2.121094   1.641509
    23  H    4.721359   3.054540   4.170482   2.885292   2.363749
    24  O    7.197859   6.200871   7.244203   3.067863   2.487539
    25  H    7.954652   6.487508   7.484239   2.786268   2.115470
    26  H    7.649605   6.597765   7.724378   3.446954   2.673663
    27  Cu   3.267714   2.339136   3.516185   3.170518   2.891058
    28  Cl   3.113996   2.895057   4.383470   4.808850   4.135766
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.798793   0.000000
    18  C    1.084062   1.079857   0.000000
    19  H    2.067760   2.963786   1.994423   0.000000
    20  O    4.474054   4.131585   3.660415   3.001150   0.000000
    21  C    3.536012   3.043120   2.616691   2.511849   1.181992
    22  N    3.106262   3.644941   2.896357   1.266647   2.642885
    23  H    3.131472   4.096538   3.255224   1.426779   3.543138
    24  O    3.920359   3.291826   2.963629   3.340536   2.131838
    25  H    1.700152   1.731205   1.087468   2.439735   3.744471
    26  H    3.593530   3.246018   2.775362   3.245848   2.808824
    27  Cu   4.914182   5.046273   4.437398   3.006574   1.997579
    28  Cl   5.677372   6.326563   5.458151   3.618308   3.372402
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.600247   0.000000
    23  H    3.467559   0.982698   0.000000
    24  O    1.307776   3.756123   4.514853   0.000000
    25  H    2.637957   3.494010   3.849704   2.508153   0.000000
    26  H    1.926314   3.944869   4.547671   0.935763   2.025201
    27  Cu   2.811942   1.965672   2.638483   3.985825   4.834651
    28  Cl   4.108890   2.972212   3.048765   4.967696   5.619015
                   26         27         28
    26  H    0.000000
    27  Cu   4.469377   0.000000
    28  Cl   5.154036   2.109414   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.329270   -0.737327   -0.830218
      2          6           0       -2.946000   -0.566460   -0.217907
      3          1           0       -5.085407   -0.209727   -0.255100
      4          1           0       -4.600931   -1.787346   -0.823143
      5          1           0       -4.353160   -0.391227   -1.861909
      6          6           0       -2.509112    0.889292   -0.150460
      7          8           0       -1.391418    1.243861    0.220595
      8          8           0       -3.307870    1.836719   -0.515340
      9          1           0       -4.178259    1.566683   -0.810251
     10          7           0       -1.919583   -1.310169   -0.963906
     11          1           0       -2.987340   -0.942762    0.804073
     12          1           0       -1.475934   -1.777017   -0.172874
     13          1           0       -2.337981   -2.143857   -1.358381
     14          1           0        2.551402   -0.531958   -1.817708
     15          6           0        2.807576   -0.534033   -0.714914
     16          1           0        4.481639   -2.066682   -0.727748
     17          1           0        4.619431   -0.774285   -1.971284
     18          6           0        4.264618   -1.036347   -0.985625
     19          1           0        2.713256   -1.497097    0.180011
     20          8           0        1.569144    1.265855   -0.072977
     21          6           0        2.657392    0.945140   -0.404580
     22          7           0        1.504109   -1.374192   -0.176716
     23          1           0        1.510922   -2.262676    0.243099
     24          8           0        3.655580    1.701074   -0.027137
     25          1           0        4.878259   -0.473503   -0.286170
     26          1           0        4.318109    1.305764    0.502425
     27         29           0        0.078146   -0.051296    0.106909
     28         17           0       -0.193332   -0.581051    2.130591
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9894039      0.2857204      0.2750004
 Leave Link  202 at Wed Jul 14 18:04:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.8706975726 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2143
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    289.254 Ang**2
 GePol: Cavity volume                                =    301.775 Ang**3
 Leave Link  301 at Wed Jul 14 18:04:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.83D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.98D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 18:04:56 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 18:04:56 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999345   -0.035832    0.004838   -0.001148 Ang=  -4.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7571 S= 0.5035
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.84207618165    
 Leave Link  401 at Wed Jul 14 18:05:08 2021, MaxMem=  4294967296 cpu:       168.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13777347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2103.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.72D-15 for    931    890.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for   2130.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.88D-10 for   1541   1511.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for   1822.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.97D-15 for   1401    365.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    123.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.48D-16 for   2141   2029.
 E= -2747.18343145723    
 DIIS: error= 2.72D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.18343145723     IErMin= 1 ErrMin= 2.72D-02
 ErrMax= 2.72D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-01 BMatP= 8.50D-01
 IDIUse=3 WtCom= 7.28D-01 WtEn= 2.72D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.75D-02 MaxDP=1.26D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.13D-02    CP:  1.49D+00
 E= -2743.31795547147     Delta-E=        3.865475985757 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.65D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.18343145723     IErMin= 1 ErrMin= 2.72D-02
 ErrMax= 7.65D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D+01 BMatP= 8.50D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D+00 0.263D-01
 Coeff:      0.974D+00 0.263D-01
 Gap=    -0.072 Goal=   None    Shift=    0.000
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.35D-01 MaxDP=2.69D+01 DE= 3.87D+00 OVMax= 5.87D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.23D-03    CP:  9.19D-01  1.94D-02
 E= -2747.27650643218     Delta-E=       -3.958550960703 Rises=F Damp=F
 DIIS: error= 5.52D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.27650643218     IErMin= 3 ErrMin= 5.52D-03
 ErrMax= 5.52D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-01 BMatP= 8.50D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-01 0.431D-01 0.938D+00
 Coeff:      0.189D-01 0.431D-01 0.938D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=5.13D-03 MaxDP=8.52D-01 DE=-3.96D+00 OVMax= 2.31D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.31D-03    CP:  9.55D-01  6.22D-02  1.00D+00
 E= -2747.28939215682     Delta-E=       -0.012885724642 Rises=F Damp=F
 DIIS: error= 1.16D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.28939215682     IErMin= 4 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-03 BMatP= 1.10D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.685D-02 0.215D+00 0.790D+00
 Coeff:     -0.116D-01 0.685D-02 0.215D+00 0.790D+00
 Gap=     0.290 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.98D-03 MaxDP=3.30D-01 DE=-1.29D-02 OVMax= 1.22D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-03    CP:  9.38D-01  6.06D-02  9.86D-01  8.36D-01
 E= -2747.29056453652     Delta-E=       -0.001172379699 Rises=F Damp=F
 DIIS: error= 5.06D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.29056453652     IErMin= 5 ErrMin= 5.06D-04
 ErrMax= 5.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-03 BMatP= 7.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-02-0.750D-03 0.511D-01 0.345D+00 0.610D+00
 Coeff:     -0.538D-02-0.750D-03 0.511D-01 0.345D+00 0.610D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.15D-04 MaxDP=1.05D-01 DE=-1.17D-03 OVMax= 5.95D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.65D-04    CP:  9.43D-01  5.94D-02  9.97D-01  9.13D-01  7.18D-01
 E= -2747.29103131643     Delta-E=       -0.000466779913 Rises=F Damp=F
 DIIS: error= 2.29D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.29103131643     IErMin= 6 ErrMin= 2.29D-04
 ErrMax= 2.29D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.85D-04 BMatP= 2.23D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-02-0.786D-03 0.300D-01 0.325D-01 0.185D+00 0.756D+00
 Coeff:     -0.235D-02-0.786D-03 0.300D-01 0.325D-01 0.185D+00 0.756D+00
 Gap=     0.290 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.32D-04 MaxDP=5.31D-02 DE=-4.67D-04 OVMax= 3.42D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.84D-04    CP:  9.41D-01  5.75D-02  1.00D+00  8.57D-01  6.93D-01
                    CP:  9.45D-01
 E= -2747.29114351553     Delta-E=       -0.000112199104 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.29114351553     IErMin= 7 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-05 BMatP= 3.85D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-03-0.194D-03 0.967D-02-0.755D-01-0.109D+00 0.245D+00
 Coeff-Com:  0.930D+00
 Coeff:     -0.325D-03-0.194D-03 0.967D-02-0.755D-01-0.109D+00 0.245D+00
 Coeff:      0.930D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.50D-04 MaxDP=5.28D-02 DE=-1.12D-04 OVMax= 3.98D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  9.40D-01  5.64D-02  1.00D+00  8.25D-01  6.80D-01
                    CP:  1.10D+00  1.50D+00
 E= -2747.29120669967     Delta-E=       -0.000063184137 Rises=F Damp=F
 DIIS: error= 9.55D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.29120669967     IErMin= 8 ErrMin= 9.55D-05
 ErrMax= 9.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-05 BMatP= 9.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-03 0.432D-04-0.969D-03-0.220D-01-0.616D-01-0.857D-01
 Coeff-Com:  0.228D+00 0.942D+00
 Coeff:      0.255D-03 0.432D-04-0.969D-03-0.220D-01-0.616D-01-0.857D-01
 Coeff:      0.228D+00 0.942D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.26D-02 DE=-6.32D-05 OVMax= 2.99D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.10D-05    CP:  9.39D-01  5.65D-02  1.00D+00  8.18D-01  6.58D-01
                    CP:  1.23D+00  1.77D+00  1.58D+00
 E= -2747.29124166638     Delta-E=       -0.000034966713 Rises=F Damp=F
 DIIS: error= 8.99D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.29124166638     IErMin= 9 ErrMin= 8.99D-05
 ErrMax= 8.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-05 BMatP= 2.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03 0.704D-04-0.110D-02 0.124D-01 0.709D-02-0.110D+00
 Coeff-Com: -0.200D+00 0.325D+00 0.966D+00
 Coeff:      0.151D-03 0.704D-04-0.110D-02 0.124D-01 0.709D-02-0.110D+00
 Coeff:     -0.200D+00 0.325D+00 0.966D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=2.63D-02 DE=-3.50D-05 OVMax= 2.73D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.75D-05    CP:  9.38D-01  5.70D-02  1.00D+00  8.06D-01  6.55D-01
                    CP:  1.29D+00  2.04D+00  2.11D+00  1.97D+00
 E= -2747.29127066762     Delta-E=       -0.000029001239 Rises=F Damp=F
 DIIS: error= 8.10D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.29127066762     IErMin=10 ErrMin= 8.10D-05
 ErrMax= 8.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-06 BMatP= 1.48D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03-0.181D-04 0.312D-02 0.105D-01 0.359D-01 0.461D-01
 Coeff-Com: -0.176D+00-0.708D+00 0.634D-01 0.173D+01
 Coeff:     -0.141D-03-0.181D-04 0.312D-02 0.105D-01 0.359D-01 0.461D-01
 Coeff:     -0.176D+00-0.708D+00 0.634D-01 0.173D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=3.79D-02 DE=-2.90D-05 OVMax= 5.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.00D-05    CP:  9.38D-01  5.81D-02  1.00D+00  7.89D-01  6.45D-01
                    CP:  1.39D+00  2.40D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2747.29131249358     Delta-E=       -0.000041825963 Rises=F Damp=F
 DIIS: error= 5.97D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.29131249358     IErMin=11 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-06 BMatP= 9.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-03-0.638D-04 0.234D-03-0.553D-02 0.802D-02 0.107D+00
 Coeff-Com:  0.138D+00-0.415D+00-0.794D+00 0.405D+00 0.156D+01
 Coeff:     -0.184D-03-0.638D-04 0.234D-03-0.553D-02 0.802D-02 0.107D+00
 Coeff:      0.138D+00-0.415D+00-0.794D+00 0.405D+00 0.156D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=3.18D-02 DE=-4.18D-05 OVMax= 6.52D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.04D-05    CP:  9.37D-01  5.98D-02  1.00D+00  7.77D-01  6.49D-01
                    CP:  1.45D+00  2.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.29134256383     Delta-E=       -0.000030070248 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.29134256383     IErMin=12 ErrMin= 3.59D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-06 BMatP= 5.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-04-0.446D-05-0.399D-02-0.642D-02-0.167D-01 0.590D-02
 Coeff-Com:  0.179D+00 0.402D+00-0.307D+00-0.113D+01 0.418D+00 0.146D+01
 Coeff:      0.272D-04-0.446D-05-0.399D-02-0.642D-02-0.167D-01 0.590D-02
 Coeff:      0.179D+00 0.402D+00-0.307D+00-0.113D+01 0.418D+00 0.146D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=1.71D-02 DE=-3.01D-05 OVMax= 5.93D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.40D-05    CP:  9.37D-01  6.15D-02  1.00D+00  7.74D-01  6.60D-01
                    CP:  1.47D+00  2.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.09D+00
 E= -2747.29135537314     Delta-E=       -0.000012809307 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.29135537314     IErMin=13 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-07 BMatP= 2.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-04 0.474D-05-0.171D-02-0.274D-03-0.472D-02-0.231D-01
 Coeff-Com:  0.199D-01 0.212D+00 0.957D-01-0.422D+00-0.258D+00 0.441D+00
 Coeff-Com:  0.942D+00
 Coeff:      0.528D-04 0.474D-05-0.171D-02-0.274D-03-0.472D-02-0.231D-01
 Coeff:      0.199D-01 0.212D+00 0.957D-01-0.422D+00-0.258D+00 0.441D+00
 Coeff:      0.942D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.52D-05 MaxDP=4.18D-03 DE=-1.28D-05 OVMax= 1.76D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.85D-06    CP:  9.37D-01  6.20D-02  1.00D+00  7.73D-01  6.69D-01
                    CP:  1.45D+00  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.36D+00  1.28D+00
 E= -2747.29135670396     Delta-E=       -0.000001330825 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.29135670396     IErMin=14 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 4.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.367D-05 0.433D-03 0.105D-02 0.245D-02-0.916D-02
 Coeff-Com: -0.362D-01-0.322D-01 0.101D+00 0.148D+00-0.195D+00-0.213D+00
 Coeff-Com:  0.336D+00 0.897D+00
 Coeff:      0.165D-04 0.367D-05 0.433D-03 0.105D-02 0.245D-02-0.916D-02
 Coeff:     -0.362D-01-0.322D-01 0.101D+00 0.148D+00-0.195D+00-0.213D+00
 Coeff:      0.336D+00 0.897D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.39D-03 DE=-1.33D-06 OVMax= 5.75D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.98D-06    CP:  9.37D-01  6.21D-02  1.00D+00  7.73D-01  6.72D-01
                    CP:  1.45D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.45D+00  1.37D+00  1.48D+00
 E= -2747.29135694162     Delta-E=       -0.000000237653 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.29135694162     IErMin=15 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-05-0.744D-06 0.685D-03 0.357D-03 0.200D-02 0.271D-02
 Coeff-Com: -0.177D-01-0.659D-01 0.522D-02 0.166D+00 0.607D-02-0.191D+00
 Coeff-Com: -0.163D+00 0.296D+00 0.958D+00
 Coeff:     -0.866D-05-0.744D-06 0.685D-03 0.357D-03 0.200D-02 0.271D-02
 Coeff:     -0.177D-01-0.659D-01 0.522D-02 0.166D+00 0.607D-02-0.191D+00
 Coeff:     -0.163D+00 0.296D+00 0.958D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.11D-06 MaxDP=7.80D-04 DE=-2.38D-07 OVMax= 2.20D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  9.37D-01  6.21D-02  1.00D+00  7.73D-01  6.73D-01
                    CP:  1.45D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00  1.40D+00  1.76D+00  1.49D+00
 E= -2747.29135701990     Delta-E=       -0.000000078282 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.29135701990     IErMin=16 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-08 BMatP= 4.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.772D-05-0.866D-06 0.145D-03-0.262D-03-0.431D-03 0.246D-02
 Coeff-Com:  0.465D-02-0.446D-02-0.219D-01-0.342D-02 0.498D-01 0.125D-01
 Coeff-Com: -0.128D+00-0.180D+00 0.223D+00 0.105D+01
 Coeff:     -0.772D-05-0.866D-06 0.145D-03-0.262D-03-0.431D-03 0.246D-02
 Coeff:      0.465D-02-0.446D-02-0.219D-01-0.342D-02 0.498D-01 0.125D-01
 Coeff:     -0.128D+00-0.180D+00 0.223D+00 0.105D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=4.08D-04 DE=-7.83D-08 OVMax= 1.61D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.37D-01  6.21D-02  1.00D+00  7.73D-01  6.73D-01
                    CP:  1.45D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.51D+00  1.42D+00  1.81D+00  1.75D+00
                    CP:  1.73D+00
 E= -2747.29135705643     Delta-E=       -0.000000036529 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.29135705643     IErMin=17 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-08 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.926D-06-0.234D-08-0.260D-03-0.231D-03-0.129D-02-0.118D-02
 Coeff-Com:  0.101D-01 0.352D-01-0.599D-02-0.930D-01 0.146D-01 0.103D+00
 Coeff-Com:  0.315D-01-0.223D+00-0.394D+00 0.443D+00 0.108D+01
 Coeff:      0.926D-06-0.234D-08-0.260D-03-0.231D-03-0.129D-02-0.118D-02
 Coeff:      0.101D-01 0.352D-01-0.599D-02-0.930D-01 0.146D-01 0.103D+00
 Coeff:      0.315D-01-0.223D+00-0.394D+00 0.443D+00 0.108D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=4.95D-04 DE=-3.65D-08 OVMax= 1.63D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.79D-07    CP:  9.37D-01  6.21D-02  1.00D+00  7.72D-01  6.73D-01
                    CP:  1.45D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00  1.43D+00  1.81D+00  1.92D+00
                    CP:  2.53D+00  1.69D+00
 E= -2747.29135708031     Delta-E=       -0.000000023882 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.29135708031     IErMin=18 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05-0.587D-07-0.108D-03 0.851D-04-0.142D-03-0.138D-02
 Coeff-Com:  0.667D-03 0.116D-01 0.850D-02-0.261D-01-0.117D-01 0.199D-01
 Coeff-Com:  0.476D-01 0.727D-02-0.164D+00-0.258D+00 0.262D+00 0.110D+01
 Coeff:      0.209D-05-0.587D-07-0.108D-03 0.851D-04-0.142D-03-0.138D-02
 Coeff:      0.667D-03 0.116D-01 0.850D-02-0.261D-01-0.117D-01 0.199D-01
 Coeff:      0.476D-01 0.727D-02-0.164D+00-0.258D+00 0.262D+00 0.110D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.44D-04 DE=-2.39D-08 OVMax= 1.21D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.03D-07    CP:  9.37D-01  6.21D-02  1.00D+00  7.72D-01  6.72D-01
                    CP:  1.45D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.44D+00  1.79D+00  1.96D+00
                    CP:  2.95D+00  2.11D+00  1.81D+00
 E= -2747.29135709271     Delta-E=       -0.000000012397 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.29135709271     IErMin=19 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-09 BMatP= 4.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-05-0.268D-06 0.189D-03 0.717D-04 0.664D-03 0.860D-03
 Coeff-Com: -0.565D-02-0.217D-01 0.115D-02 0.537D-01-0.129D-02-0.592D-01
 Coeff-Com: -0.313D-01 0.116D+00 0.268D+00-0.178D+00-0.684D+00-0.293D+00
 Coeff-Com:  0.183D+01
 Coeff:     -0.108D-05-0.268D-06 0.189D-03 0.717D-04 0.664D-03 0.860D-03
 Coeff:     -0.565D-02-0.217D-01 0.115D-02 0.537D-01-0.129D-02-0.592D-01
 Coeff:     -0.313D-01 0.116D+00 0.268D+00-0.178D+00-0.684D+00-0.293D+00
 Coeff:      0.183D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=3.34D-04 DE=-1.24D-08 OVMax= 1.57D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.88D-07    CP:  9.37D-01  6.21D-02  1.00D+00  7.72D-01  6.72D-01
                    CP:  1.45D+00  2.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00  1.44D+00  1.74D+00  1.93D+00
                    CP:  3.00D+00  2.65D+00  2.74D+00  2.54D+00
 E= -2747.29135710431     Delta-E=       -0.000000011606 Rises=F Damp=F
 DIIS: error= 9.02D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135710431     IErMin=20 ErrMin= 9.02D-07
 ErrMax= 9.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-09 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05-0.141D-06 0.102D-03-0.709D-04 0.180D-03 0.129D-02
 Coeff-Com: -0.912D-03-0.112D-01-0.662D-02 0.265D-01 0.797D-02-0.222D-01
 Coeff-Com: -0.390D-01 0.872D-02 0.152D+00 0.177D+00-0.284D+00-0.852D+00
 Coeff-Com:  0.289D+00 0.155D+01
 Coeff:     -0.179D-05-0.141D-06 0.102D-03-0.709D-04 0.180D-03 0.129D-02
 Coeff:     -0.912D-03-0.112D-01-0.662D-02 0.265D-01 0.797D-02-0.222D-01
 Coeff:     -0.390D-01 0.872D-02 0.152D+00 0.177D+00-0.284D+00-0.852D+00
 Coeff:      0.289D+00 0.155D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.03D-04 DE=-1.16D-08 OVMax= 1.56D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.29135711152     Delta-E=       -0.000000007208 Rises=F Damp=F
 DIIS: error= 4.16D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711152     IErMin=20 ErrMin= 4.16D-07
 ErrMax= 4.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.00D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-06-0.663D-04-0.488D-04-0.218D-03 0.796D-04 0.252D-02
 Coeff-Com:  0.694D-02-0.293D-02-0.167D-01 0.228D-02 0.214D-01 0.220D-02
 Coeff-Com: -0.541D-01-0.868D-01 0.158D+00 0.258D+00-0.154D+00-0.862D+00
 Coeff-Com:  0.552D+00 0.117D+01
 Coeff:     -0.147D-06-0.663D-04-0.488D-04-0.218D-03 0.796D-04 0.252D-02
 Coeff:      0.694D-02-0.293D-02-0.167D-01 0.228D-02 0.214D-01 0.220D-02
 Coeff:     -0.541D-01-0.868D-01 0.158D+00 0.258D+00-0.154D+00-0.862D+00
 Coeff:      0.552D+00 0.117D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.25D-04 DE=-7.21D-09 OVMax= 9.78D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00
 E= -2747.29135711357     Delta-E=       -0.000000002054 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711357     IErMin=20 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.89D-11 BMatP= 5.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-04 0.805D-05-0.637D-04-0.306D-03 0.674D-03 0.400D-02
 Coeff-Com:  0.102D-02-0.928D-02-0.179D-02 0.963D-02 0.971D-02-0.131D-01
 Coeff-Com: -0.577D-01-0.100D-01 0.136D+00 0.177D+00-0.306D+00-0.242D+00
 Coeff-Com:  0.328D+00 0.974D+00
 Coeff:     -0.379D-04 0.805D-05-0.637D-04-0.306D-03 0.674D-03 0.400D-02
 Coeff:      0.102D-02-0.928D-02-0.179D-02 0.963D-02 0.971D-02-0.131D-01
 Coeff:     -0.577D-01-0.100D-01 0.136D+00 0.177D+00-0.306D+00-0.242D+00
 Coeff:      0.328D+00 0.974D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.83D-07 MaxDP=4.07D-05 DE=-2.05D-09 OVMax= 2.94D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.31D+00
 E= -2747.29135711383     Delta-E=       -0.000000000259 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711383     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-11 BMatP= 9.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.676D-05 0.109D-04-0.127D-03-0.183D-03 0.224D-03 0.743D-03
 Coeff-Com: -0.353D-03-0.802D-03-0.357D-03 0.218D-02 0.520D-02-0.108D-02
 Coeff-Com: -0.292D-01-0.721D-02 0.715D-01 0.655D-01-0.137D+00-0.134D+00
 Coeff-Com:  0.158D+00 0.101D+01
 Coeff:      0.676D-05 0.109D-04-0.127D-03-0.183D-03 0.224D-03 0.743D-03
 Coeff:     -0.353D-03-0.802D-03-0.357D-03 0.218D-02 0.520D-02-0.108D-02
 Coeff:     -0.292D-01-0.721D-02 0.715D-01 0.655D-01-0.137D+00-0.134D+00
 Coeff:      0.158D+00 0.101D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=3.67D-05 DE=-2.59D-10 OVMax= 5.93D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.99D-08    CP:  1.00D+00  1.40D+00  1.58D+00
 E= -2747.29135711384     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711384     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-11 BMatP= 2.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-05-0.197D-04-0.628D-05 0.114D-03-0.606D-04-0.233D-03
 Coeff-Com:  0.204D-03 0.207D-03-0.521D-03-0.112D-03 0.345D-02 0.339D-02
 Coeff-Com: -0.120D-01-0.223D-01 0.329D-01 0.504D-01-0.591D-01-0.228D+00
 Coeff-Com:  0.346D-01 0.120D+01
 Coeff:     -0.617D-05-0.197D-04-0.628D-05 0.114D-03-0.606D-04-0.233D-03
 Coeff:      0.204D-03 0.207D-03-0.521D-03-0.112D-03 0.345D-02 0.339D-02
 Coeff:     -0.120D-01-0.223D-01 0.329D-01 0.504D-01-0.591D-01-0.228D+00
 Coeff:      0.346D-01 0.120D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=4.68D-05 DE=-7.28D-12 OVMax= 3.90D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.64D-08    CP:  1.00D+00  1.46D+00  2.12D+00  2.36D+00
 E= -2747.29135711391     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 8.97D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711391     IErMin=20 ErrMin= 8.97D-08
 ErrMax= 8.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-12 BMatP= 1.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-04 0.693D-04 0.313D-04-0.228D-03-0.958D-04 0.311D-03
 Coeff-Com:  0.257D-03-0.902D-03-0.284D-02-0.437D-03 0.147D-01 0.832D-02
 Coeff-Com: -0.323D-01-0.518D-01 0.709D-01 0.929D-01-0.591D-01-0.578D+00
 Coeff-Com: -0.167D+00 0.171D+01
 Coeff:      0.410D-04 0.693D-04 0.313D-04-0.228D-03-0.958D-04 0.311D-03
 Coeff:      0.257D-03-0.902D-03-0.284D-02-0.437D-03 0.147D-01 0.832D-02
 Coeff:     -0.323D-01-0.518D-01 0.709D-01 0.929D-01-0.591D-01-0.578D+00
 Coeff:     -0.167D+00 0.171D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=5.67D-05 DE=-7.28D-11 OVMax= 5.24D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.52D+00  2.79D+00  3.00D+00  2.35D+00
 E= -2747.29135711395     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 6.79D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711395     IErMin=20 ErrMin= 6.79D-08
 ErrMax= 6.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-12 BMatP= 8.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-04 0.696D-04 0.905D-04-0.169D-03-0.144D-03 0.105D-03
 Coeff-Com:  0.420D-03-0.366D-03-0.275D-02-0.205D-02 0.954D-02 0.162D-01
 Coeff-Com: -0.247D-01-0.316D-01 0.384D-01 0.136D+00-0.193D-01-0.745D+00
 Coeff-Com:  0.861D-02 0.162D+01
 Coeff:      0.286D-04 0.696D-04 0.905D-04-0.169D-03-0.144D-03 0.105D-03
 Coeff:      0.420D-03-0.366D-03-0.275D-02-0.205D-02 0.954D-02 0.162D-01
 Coeff:     -0.247D-01-0.316D-01 0.384D-01 0.136D+00-0.193D-01-0.745D+00
 Coeff:      0.861D-02 0.162D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=5.73D-05 DE=-3.18D-11 OVMax= 5.54D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.79D-08    CP:  1.00D+00  1.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00
 E= -2747.29135711397     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 4.19D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711397     IErMin=20 ErrMin= 4.19D-08
 ErrMax= 4.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-12 BMatP= 4.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.986D-05 0.249D-04-0.172D-03-0.288D-04 0.257D-03 0.687D-03
 Coeff-Com:  0.876D-03-0.185D-02-0.936D-02 0.104D-02 0.278D-01 0.161D-01
 Coeff-Com: -0.567D-01-0.375D-01 0.981D-01 0.379D+00-0.198D+00-0.123D+01
 Coeff-Com:  0.663D+00 0.135D+01
 Coeff:     -0.986D-05 0.249D-04-0.172D-03-0.288D-04 0.257D-03 0.687D-03
 Coeff:      0.876D-03-0.185D-02-0.936D-02 0.104D-02 0.278D-01 0.161D-01
 Coeff:     -0.567D-01-0.375D-01 0.981D-01 0.379D+00-0.198D+00-0.123D+01
 Coeff:      0.663D+00 0.135D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=6.40D-05 DE=-2.91D-11 OVMax= 5.39D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.80D-08    CP:  1.00D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00
 E= -2747.29135711394     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.29135711397     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.50D-13 BMatP= 2.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.994D-05 0.106D-04-0.340D-04-0.356D-04 0.525D-03
 Coeff-Com:  0.744D-03-0.220D-02-0.299D-02 0.372D-02 0.124D-01-0.753D-02
 Coeff-Com: -0.242D-01-0.143D-01 0.129D+00 0.181D+00-0.362D+00-0.346D+00
 Coeff-Com:  0.375D+00 0.106D+01
 Coeff:     -0.129D-04 0.994D-05 0.106D-04-0.340D-04-0.356D-04 0.525D-03
 Coeff:      0.744D-03-0.220D-02-0.299D-02 0.372D-02 0.124D-01-0.753D-02
 Coeff:     -0.242D-01-0.143D-01 0.129D+00 0.181D+00-0.362D+00-0.346D+00
 Coeff:      0.375D+00 0.106D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=2.09D-05 DE= 3.55D-11 OVMax= 2.23D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.00D+00  1.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.54D+00
 E= -2747.29135711396     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 5.57D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.29135711397     IErMin=20 ErrMin= 5.57D-09
 ErrMax= 5.57D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-13 BMatP= 6.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-04 0.308D-05-0.565D-04-0.254D-03-0.248D-03 0.596D-03
 Coeff-Com:  0.267D-02-0.698D-03-0.784D-02-0.232D-02 0.169D-01 0.407D-02
 Coeff-Com: -0.389D-01-0.743D-01 0.130D+00 0.236D+00-0.325D+00-0.240D+00
 Coeff-Com:  0.377D+00 0.922D+00
 Coeff:      0.493D-04 0.308D-05-0.565D-04-0.254D-03-0.248D-03 0.596D-03
 Coeff:      0.267D-02-0.698D-03-0.784D-02-0.232D-02 0.169D-01 0.407D-02
 Coeff:     -0.389D-01-0.743D-01 0.130D+00 0.236D+00-0.325D+00-0.240D+00
 Coeff:      0.377D+00 0.922D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.58D-08 MaxDP=7.98D-06 DE=-2.18D-11 OVMax= 7.33D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  1.63D+00
 E= -2747.29135711401     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 3.29D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29135711401     IErMin=20 ErrMin= 3.29D-09
 ErrMax= 3.29D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.25D-14 BMatP= 1.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.238D-04 0.253D-04-0.131D-03-0.222D-03 0.817D-03
 Coeff-Com:  0.812D-03-0.192D-02-0.480D-02 0.501D-02 0.875D-02-0.111D-02
 Coeff-Com: -0.498D-01-0.278D-01 0.156D+00 0.105D-01-0.163D+00-0.142D+00
 Coeff-Com:  0.192D+00 0.102D+01
 Coeff:     -0.102D-04 0.238D-04 0.253D-04-0.131D-03-0.222D-03 0.817D-03
 Coeff:      0.812D-03-0.192D-02-0.480D-02 0.501D-02 0.875D-02-0.111D-02
 Coeff:     -0.498D-01-0.278D-01 0.156D+00 0.105D-01-0.163D+00-0.142D+00
 Coeff:      0.192D+00 0.102D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=3.40D-06 DE=-5.18D-11 OVMax= 1.99D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.39D-09    CP:  1.00D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00  1.68D+00  1.37D+00
 E= -2747.29135711394     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 2.08D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.29135711401     IErMin=20 ErrMin= 2.08D-09
 ErrMax= 2.08D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-14 BMatP= 5.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-05 0.330D-04-0.543D-04-0.248D-03-0.123D-03 0.761D-03
 Coeff-Com:  0.108D-02-0.240D-02-0.135D-02 0.356D-02 0.789D-02-0.538D-02
 Coeff-Com: -0.443D-01 0.112D-03 0.946D-01 0.101D-01-0.154D+00-0.236D+00
 Coeff-Com:  0.258D+00 0.107D+01
 Coeff:      0.623D-05 0.330D-04-0.543D-04-0.248D-03-0.123D-03 0.761D-03
 Coeff:      0.108D-02-0.240D-02-0.135D-02 0.356D-02 0.789D-02-0.538D-02
 Coeff:     -0.443D-01 0.112D-03 0.946D-01 0.101D-01-0.154D+00-0.236D+00
 Coeff:      0.258D+00 0.107D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.04D-09 MaxDP=1.33D-06 DE= 7.28D-11 OVMax= 1.30D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.93D-09    CP:  1.00D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00  1.76D+00  1.53D+00
                    CP:  1.15D+00
 E= -2747.29135711399     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.07D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.29135711401     IErMin=20 ErrMin= 1.07D-09
 ErrMax= 1.07D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-15 BMatP= 1.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.98D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.42D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.47D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.72D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.154D-04 0.317D-03 0.528D-03-0.122D-02-0.107D-02 0.219D-02
 Coeff-Com:  0.102D-01-0.662D-02-0.355D-01 0.323D-01 0.348D-01-0.255D-01
 Coeff-Com: -0.125D+00-0.173D+00 0.405D+00 0.883D+00
 Coeff:     -0.154D-04 0.317D-03 0.528D-03-0.122D-02-0.107D-02 0.219D-02
 Coeff:      0.102D-01-0.662D-02-0.355D-01 0.323D-01 0.348D-01-0.255D-01
 Coeff:     -0.125D+00-0.173D+00 0.405D+00 0.883D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.84D-09 MaxDP=3.59D-07 DE=-4.73D-11 OVMax= 4.48D-08

 Error on total polarization charges =  0.01387
 SCF Done:  E(UBHandHLYP) =  -2747.29135711     A.U. after   32 cycles
            NFock= 32  Conv=0.18D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7539 S= 0.5019
 <L.S>= 0.000000000000E+00
 KE= 2.739354237228D+03 PE=-9.641477595643D+03 EE= 2.587961303729D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7539,   after     0.7500
 Leave Link  502 at Wed Jul 14 18:09:51 2021, MaxMem=  4294967296 cpu:      4466.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12975004D+03


 **** Warning!!: The largest beta MO coefficient is  0.15341769D+03

 Leave Link  801 at Wed Jul 14 18:09:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 18:09:52 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 18:09:52 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     237
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 18:14:10 2021, MaxMem=  4294967296 cpu:      4066.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D+02 1.85D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 5.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 7.50D-03 9.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.35D-05 8.84D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.07D-07 6.28D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 8.37D-09 6.50D-06.
     43 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.56D-11 6.24D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.77D-13 3.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.62D-15 4.05D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D-15 2.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   639 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      163.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 18:31:22 2021, MaxMem=  4294967296 cpu:     16483.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     237
 Leave Link  701 at Wed Jul 14 18:31:38 2021, MaxMem=  4294967296 cpu:       238.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 18:31:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 18:35:04 2021, MaxMem=  4294967296 cpu:      3251.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.55955375D+00-2.62529259D+00-3.06693286D+00
 Polarizability= 1.96242808D+02-1.28545276D+00 1.47663004D+02
                -2.79031870D+00 3.98803590D-01 1.45212423D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002188452    0.001354580   -0.001083676
      2        6           0.013270060   -0.004132076    0.015932982
      3        1          -0.000662261   -0.000200962    0.000748732
      4        1           0.000013497   -0.000254289   -0.000389710
      5        1          -0.000962681   -0.000167026    0.000791170
      6        6           0.000200405    0.004086018   -0.005307766
      7        8          -0.000398973    0.012385520    0.012640555
      8        8           0.010015810   -0.006747417   -0.002080984
      9        1          -0.003128471   -0.000408901    0.002356451
     10        7          -0.031289294   -0.022345382   -0.011097767
     11        1           0.005408220   -0.002054362   -0.004836960
     12        1          -0.001120856    0.015945792   -0.003825886
     13        1           0.014114956    0.007322315    0.003267440
     14        1          -0.009261289   -0.024956341   -0.004739708
     15        6           0.049025514    0.104475881    0.047081503
     16        1           0.004388961    0.002133626    0.010036104
     17        1           0.001570265   -0.001041110    0.009701666
     18        6          -0.019912641   -0.025376417   -0.037550949
     19        1           0.025724084   -0.040117785    0.021636993
     20        8           0.069759188   -0.022284995    0.019184622
     21        6          -0.095087898   -0.039822926   -0.021116162
     22        7           0.011780287    0.030815875   -0.063510939
     23        1          -0.031501797    0.004682169    0.018465821
     24        8           0.041684963    0.018520224    0.002809324
     25        1          -0.005697498    0.006800150   -0.001545752
     26        1          -0.026250357    0.009972019   -0.008260323
     27       29           0.003115098    0.008899131    0.001073132
     28       17          -0.026985745   -0.037483313   -0.000379913
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.104475881 RMS     0.025209539
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 18:35:04 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.055571645 RMS     0.010434471
 Search for a local minimum.
 Step number   5 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10434D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.18D-02 DEPred=-7.20D-02 R= 9.97D-01
 TightC=F SS=  1.41D+00  RLast= 8.14D-01 DXNew= 8.4853D-01 2.4428D+00
 Trust test= 9.97D-01 RLast= 8.14D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   1.078 exceeds DXMaxT=   0.849 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.30657460 RMS(Int)=  0.05392572
 Iteration  2 RMS(Cart)=  0.10426141 RMS(Int)=  0.01466579
 Iteration  3 RMS(Cart)=  0.00607930 RMS(Int)=  0.01346349
 Iteration  4 RMS(Cart)=  0.00013442 RMS(Int)=  0.01346316
 Iteration  5 RMS(Cart)=  0.00000324 RMS(Int)=  0.01346316
 Iteration  6 RMS(Cart)=  0.00000019 RMS(Int)=  0.01346316
 ITry= 1 IFail=0 DXMaxC= 1.45D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87683   0.00020  -0.01152   0.00000  -0.01152   2.86531
    R2        2.05352  -0.00009  -0.00908   0.00000  -0.00908   2.04444
    R3        2.04963  -0.00030  -0.01128   0.00000  -0.01128   2.03834
    R4        2.05689  -0.00063  -0.01277   0.00000  -0.01277   2.04412
    R5        2.87501  -0.00115  -0.00482   0.00000  -0.00482   2.87020
    R6        2.77934   0.00928   0.02408   0.00000   0.02408   2.80343
    R7        2.05950  -0.00158  -0.01742   0.00000  -0.01742   2.04208
    R8        2.32416  -0.00124  -0.00896   0.00000  -0.00896   2.31521
    R9        2.44116   0.00843  -0.00129   0.00000  -0.00129   2.43987
   R10        3.70790   0.00430  -0.01736   0.00000  -0.01736   3.69054
   R11        1.81007   0.00141   0.00091   0.00000   0.00091   1.81098
   R12        1.92762  -0.00250  -0.00853   0.00000  -0.00853   1.91909
   R13        1.91386   0.00023  -0.04228   0.00000  -0.04228   1.87158
   R14        2.13947  -0.02385  -0.31780   0.00000  -0.31780   1.82167
   R15        2.95703   0.00631   0.01630   0.00000   0.01630   2.97333
   R16        2.49077  -0.00077   0.12613   0.00000   0.09231   2.58308
   R17        2.87015  -0.00088  -0.08752   0.00000  -0.08968   2.78047
   R18        3.10200  -0.01077  -0.30178   0.00000  -0.26849   2.83351
   R19        2.04858  -0.00074  -0.00944   0.00000  -0.00944   2.03914
   R20        2.04063  -0.00046  -0.01530   0.00000  -0.01530   2.02534
   R21        2.05502   0.00015  -0.00874   0.00000  -0.00874   2.04627
   R22        2.39362  -0.02145  -0.57380   0.00000  -0.57439   1.81923
   R23        2.69622  -0.00258  -0.21180   0.00000  -0.21346   2.48276
   R24        2.23364   0.05557   0.03951   0.00000   0.04127   2.27491
   R25        3.77488   0.00856   0.11948   0.00000   0.11939   3.89427
   R26        2.47134   0.00867  -0.05180   0.00000  -0.05180   2.41954
   R27        1.85703   0.02732  -0.02077   0.00000  -0.01380   1.84323
   R28        3.71458   0.01177   0.00062   0.00000  -0.00269   3.71189
   R29        1.76834   0.02716  -0.02228   0.00000  -0.02228   1.74606
   R30        3.98621   0.04585   0.28518   0.00000   0.28518   4.27139
    A1        1.94431   0.00066   0.00822   0.00000   0.00814   1.95246
    A2        1.91094  -0.00081  -0.00663   0.00000  -0.00660   1.90433
    A3        1.94496   0.00090   0.00974   0.00000   0.00967   1.95463
    A4        1.86742  -0.00043  -0.01324   0.00000  -0.01323   1.85420
    A5        1.90921  -0.00008   0.00017   0.00000   0.00001   1.90922
    A6        1.88443  -0.00033   0.00063   0.00000   0.00065   1.88508
    A7        1.96726   0.00169   0.02721   0.00000   0.02837   1.99563
    A8        1.95342   0.00466   0.05663   0.00000   0.05738   2.01080
    A9        1.87963  -0.00011   0.00622   0.00000   0.00661   1.88624
   A10        1.88171  -0.00525  -0.06157   0.00000  -0.06324   1.81846
   A11        1.87518  -0.00129  -0.00367   0.00000  -0.00590   1.86928
   A12        1.90447   0.00009  -0.02712   0.00000  -0.02900   1.87547
   A13        2.15339  -0.00259  -0.03641   0.00000  -0.03659   2.11680
   A14        2.10794  -0.00189   0.00689   0.00000   0.00668   2.11463
   A15        2.02161   0.00450   0.02910   0.00000   0.02887   2.05048
   A16        2.06333   0.01698  -0.03158   0.00000  -0.03158   2.03175
   A17        2.02870  -0.00652  -0.06787   0.00000  -0.06787   1.96083
   A18        1.71289   0.02981   0.00791   0.00000   0.00516   1.71805
   A19        1.90234   0.00015   0.10228   0.00000   0.10073   2.00306
   A20        1.67598   0.00131   0.10670   0.00000   0.10077   1.77674
   A21        1.61357   0.00580   0.06875   0.00000   0.07829   1.69186
   A22        2.27380   0.00014   0.11161   0.00000   0.10016   2.37395
   A23        1.74657   0.00489   0.02638   0.00000   0.00377   1.75034
   A24        1.71189   0.00087   0.10576   0.00000   0.13559   1.84748
   A25        1.52032  -0.00263  -0.01687   0.00000  -0.01728   1.50304
   A26        2.02645   0.00716   0.10811   0.00000   0.09610   2.12255
   A27        2.25468  -0.00792  -0.19383   0.00000  -0.20626   2.04842
   A28        2.17218  -0.00881  -0.18236   0.00000  -0.15986   2.01232
   A29        1.93152  -0.00380   0.01291   0.00000  -0.00229   1.92923
   A30        2.03796  -0.00813  -0.07425   0.00000  -0.08031   1.95765
   A31        1.96704  -0.00886  -0.09735   0.00000  -0.10257   1.86447
   A32        1.82142   0.01721   0.18636   0.00000   0.19264   2.01406
   A33        1.96276   0.00494   0.04356   0.00000   0.02672   1.98948
   A34        1.79872  -0.00161  -0.01653   0.00000  -0.01163   1.78708
   A35        1.85050  -0.00066  -0.00628   0.00000   0.00152   1.85202
   A36        2.07417   0.01386   0.04026   0.00000   0.03318   2.10735
   A37        2.13360  -0.02294  -0.19895   0.00000  -0.18637   1.94723
   A38        1.99612   0.01077   0.12114   0.00000   0.11358   2.10969
   A39        2.14890  -0.01171  -0.12061   0.00000  -0.13182   2.01709
   A40        2.05435   0.00834   0.08036   0.00000   0.07862   2.13296
   A41        2.21094   0.00272   0.24743   0.00000   0.22730   2.43824
   A42        1.85344   0.01018   0.03319   0.00000   0.02581   1.87925
   A43        2.37053   0.00692   0.00071   0.00000  -0.05591   2.31461
   A44        2.15540  -0.01044  -0.17265   0.00000  -0.19651   1.95888
   A45        2.04828  -0.00744  -0.08616   0.00000  -0.08616   1.96212
   A46        1.70016  -0.00692  -0.01616   0.00000  -0.01524   1.68492
   A47        1.58459   0.00999   0.04955   0.00000   0.04611   1.63070
   A48        1.45987   0.00393   0.00694   0.00000   0.00368   1.46355
   A49        1.92628   0.00836   0.17459   0.00000   0.16273   2.08902
   A50        1.63361   0.00968   0.10528   0.00000   0.09521   1.72882
   A51        3.16003  -0.00299  -0.00922   0.00000  -0.01156   3.14848
   A52        3.23079   0.02039   0.16728   0.00000   0.16705   3.39784
    D1       -1.04759  -0.00098  -0.03392   0.00000  -0.03333  -1.08092
    D2        3.11093   0.00119  -0.01467   0.00000  -0.01507   3.09586
    D3        1.01771  -0.00165  -0.01870   0.00000  -0.01903   0.99868
    D4       -3.10963  -0.00033  -0.01839   0.00000  -0.01776  -3.12739
    D5        1.04889   0.00184   0.00085   0.00000   0.00050   1.04939
    D6       -1.04432  -0.00100  -0.00318   0.00000  -0.00346  -1.04778
    D7        1.09004   0.00004  -0.02099   0.00000  -0.02031   1.06973
    D8       -1.03463   0.00221  -0.00175   0.00000  -0.00205  -1.03668
    D9       -3.12784  -0.00063  -0.00578   0.00000  -0.00602  -3.13385
   D10       -3.04934   0.00316   0.20524   0.00000   0.20552  -2.84382
   D11        0.06766   0.00411   0.17365   0.00000   0.17437   0.24203
   D12       -0.88457   0.00645   0.25182   0.00000   0.25082  -0.63376
   D13        2.23242   0.00740   0.22023   0.00000   0.21967   2.45209
   D14        1.16594   0.00314   0.18423   0.00000   0.18429   1.35023
   D15       -2.00025   0.00409   0.15264   0.00000   0.15314  -1.84711
   D16       -2.28693  -0.00359   0.08124   0.00000   0.07910  -2.20783
   D17       -0.55401   0.00894   0.21626   0.00000   0.21759  -0.33642
   D18        1.82316  -0.00512   0.05170   0.00000   0.05165   1.87482
   D19       -2.72711   0.00741   0.18673   0.00000   0.19015  -2.53696
   D20       -0.20831  -0.00077   0.10658   0.00000   0.10356  -0.10475
   D21        1.52460   0.01176   0.24161   0.00000   0.24206   1.76666
   D22        0.39453   0.00550   0.14003   0.00000   0.14000   0.53453
   D23       -2.72359   0.00467   0.17026   0.00000   0.17030  -2.55329
   D24        0.01686   0.00017   0.01352   0.00000   0.01415   0.03101
   D25        3.13564   0.00097  -0.01609   0.00000  -0.01673   3.11891
   D26        2.67464  -0.00469  -0.22893   0.00000  -0.22280   2.45184
   D27       -1.67718   0.00476  -0.04629   0.00000  -0.05243  -1.72961
   D28       -1.86596   0.00696   0.00389   0.00000   0.00341  -1.86255
   D29        0.44554  -0.00334  -0.12498   0.00000  -0.11632   0.32923
   D30        2.44540   0.00163  -0.06542   0.00000  -0.06226   2.38315
   D31        0.40686   0.00689   0.11304   0.00000   0.10270   0.50955
   D32        2.71836  -0.00341  -0.01582   0.00000  -0.01703   2.70133
   D33       -1.56496   0.00156   0.04373   0.00000   0.03703  -1.52793
   D34        2.62882  -0.00259  -0.07050   0.00000  -0.06917   2.55966
   D35       -1.34285  -0.01289  -0.19937   0.00000  -0.18889  -1.53175
   D36        0.65700  -0.00792  -0.13981   0.00000  -0.13483   0.52217
   D37       -0.07696   0.01122   0.17481   0.00000   0.16726   0.09030
   D38        2.23455   0.00092   0.04595   0.00000   0.04753   2.28208
   D39       -2.04877   0.00589   0.10550   0.00000   0.10159  -1.94718
   D40       -0.81471   0.01599   0.34158   0.00000   0.34746  -0.46725
   D41       -2.39882   0.01061   0.27245   0.00000   0.25659  -2.14223
   D42        1.79032   0.00658   0.21236   0.00000   0.19863   1.98895
   D43        1.56220  -0.01105  -0.03939   0.00000  -0.04639   1.51582
   D44       -2.01884   0.00988   0.17151   0.00000   0.16708  -1.85176
   D45       -3.01437  -0.00013   0.07427   0.00000   0.07651  -2.93785
   D46       -0.31223   0.02079   0.28517   0.00000   0.28999  -0.02224
   D47       -1.17213  -0.00390   0.02240   0.00000   0.00949  -1.16265
   D48        1.53001   0.01702   0.23330   0.00000   0.22296   1.75296
   D49       -0.23005  -0.01308  -0.16930   0.00000  -0.19799  -0.42804
   D50        2.47209   0.00785   0.04160   0.00000   0.01548   2.48757
   D51        2.00682  -0.00205  -0.14483   0.00000  -0.17966   1.82716
   D52       -1.50338   0.00269   0.03929   0.00000   0.04582  -1.45756
   D53        0.26367  -0.00819  -0.29019   0.00000  -0.29981  -0.03614
   D54        3.03666  -0.00345  -0.10607   0.00000  -0.07432   2.96233
   D55       -2.46078   0.00277  -0.07016   0.00000  -0.11492  -2.57570
   D56        0.31221   0.00751   0.11396   0.00000   0.11057   0.42278
   D57        0.02795   0.01422   0.15573   0.00000   0.16344   0.19139
   D58       -2.69945  -0.00007   0.02632   0.00000  -0.00954  -2.70899
   D59       -2.90886   0.01103   0.08165   0.00000   0.08572  -2.82314
   D60        0.14353  -0.00935  -0.08563   0.00000  -0.08133   0.06220
   D61        1.74034   0.00161   0.00833   0.00000   0.01376   1.75410
   D62       -0.59281  -0.00306  -0.06273   0.00000  -0.06192  -0.65472
   D63        2.09572   0.01886   0.16268   0.00000   0.16186   2.25757
   D64       -0.23210  -0.00308  -0.04594   0.00000  -0.03808  -0.27018
   D65       -2.15395  -0.01068  -0.21044   0.00000  -0.19605  -2.35001
   D66        0.66791   0.01153   0.25484   0.00000   0.27264   0.94055
   D67       -1.25394   0.00393   0.09035   0.00000   0.11467  -1.13927
   D68        2.55563   0.00475   0.27866   0.00000   0.21595   2.77158
   D69        0.63378  -0.00284   0.11416   0.00000   0.05798   0.69176
         Item               Value     Threshold  Converged?
 Maximum Force            0.055572     0.000450     NO 
 RMS     Force            0.010434     0.000300     NO 
 Maximum Displacement     1.446245     0.001800     NO 
 RMS     Displacement     0.386393     0.001200     NO 
 Predicted change in Energy=-9.948106D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 18:35:11 2021, MaxMem=  4294967296 cpu:        98.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.409399    0.996849    2.700525
      2          6           0       -4.076510    0.719073    1.367543
      3          1           0       -2.749891    0.191947    2.996553
      4          1           0       -4.165689    1.064340    3.466648
      5          1           0       -2.858459    1.927688    2.691588
      6          6           0       -3.112686    0.581267    0.201810
      7          8           0       -3.500183    0.665314   -0.957407
      8          8           0       -1.845162    0.432020    0.397029
      9          1           0       -1.621819    0.394628    1.328219
     10          7           0       -5.045050    1.749298    0.918803
     11          1           0       -4.612254   -0.215843    1.449145
     12          1           0       -5.843603    1.142940    0.757686
     13          1           0       -5.382543    2.342195    1.636755
     14          1           0       -5.164564    4.853141   -1.876987
     15          6           0       -5.810951    4.309377   -2.341500
     16          1           0       -7.692128    5.473196   -2.174675
     17          1           0       -6.220804    6.387924   -2.676573
     18          6           0       -6.781241    5.477585   -2.753165
     19          1           0       -6.939249    3.616643   -2.001648
     20          8           0       -4.360380    2.628678   -3.050879
     21          6           0       -4.939388    3.647849   -3.325201
     22          7           0       -6.313051    3.319173   -1.333691
     23          1           0       -7.100835    3.152367   -0.783262
     24          8           0       -5.045696    4.069422   -4.529490
     25          1           0       -7.151499    5.437260   -3.769939
     26          1           0       -5.917526    4.276627   -4.754676
     27         29           0       -5.037391    1.826593   -1.277453
     28         17           0       -6.501999    0.105359   -1.314036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516257   0.000000
     3  H    1.081873   2.165976   0.000000
     4  H    1.078645   2.129179   1.728162   0.000000
     5  H    1.081701   2.167370   1.765669   1.747838   0.000000
     6  C    2.550357   1.518842   2.844956   3.464295   2.841914
     7  O    3.674047   2.395921   4.052261   4.491590   3.914148
     8  O    2.841119   2.450145   2.762914   3.899645   2.920409
     9  H    2.332666   2.476352   2.024096   3.390083   2.395479
    10  N    2.532995   1.483509   3.465565   2.780999   2.820597
    11  H    2.117412   1.080625   2.455435   2.430763   3.035488
    12  H    3.117902   1.916821   3.935475   3.187482   3.642374
    13  H    2.614356   2.100647   3.661074   2.542076   2.766855
    14  H    6.237404   5.366690   7.163014   6.626250   5.894767
    15  C    6.493251   5.445692   7.403926   6.853592   6.302509
    16  H    7.883338   6.944183   8.891506   7.981121   7.721107
    17  H    8.116703   7.286202   9.089649   8.384700   7.747014
    18  C    7.822343   6.851222   8.789141   8.062500   7.591793
    19  H    6.436893   5.286080   7.366225   6.641471   6.444524
    20  O    6.053584   4.821787   6.715860   6.705462   5.976879
    21  C    6.758553   5.598583   7.530055   7.307690   6.594768
    22  N    5.486281   4.365696   6.420799   5.721773   5.483914
    23  H    5.514502   4.437727   6.479336   5.571056   5.618912
    24  O    8.024419   6.851216   8.771936   8.587383   7.843150
    25  H    8.694105   7.623029   9.626675   8.966921   8.514612
    26  H    8.522186   7.316221   9.316655   8.998770   8.385836
    27  Cu   4.377573   3.024219   5.115843   4.883379   4.528935
    28  Cl   5.145447   3.667493   5.715504   5.406748   5.713255
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.225154   0.000000
     8  O    1.291124   2.151283   0.000000
     9  H    1.877848   2.970793   0.958330   0.000000
    10  N    2.369052   2.661165   3.499535   3.704222   0.000000
    11  H    2.107115   2.793678   3.030424   3.054504   2.080951
    12  H    2.842953   2.943007   4.077132   4.325382   1.015537
    13  H    3.211259   3.617303   4.206988   4.246322   0.990396
    14  H    5.174989   4.599313   5.977950   6.534732   4.179063
    15  C    5.258124   4.531507   6.185541   6.807416   4.215469
    16  H    7.109848   6.493833   8.137206   8.655100   5.517612
    17  H    7.187681   6.565483   8.004128   8.550357   5.985480
    18  C    6.794418   6.094919   7.729575   8.313470   5.513423
    19  H    5.358295   4.650587   6.468786   7.052975   3.950190
    20  O    4.040869   2.996225   4.799969   5.627362   4.123161
    21  C    5.018025   4.071028   5.811264   6.576019   4.650508
    22  N    4.482882   3.885458   5.594021   6.135665   3.024246
    23  H    4.846262   4.379549   6.034523   6.487148   3.015275
    24  O    6.187808   5.170719   6.909754   7.716204   5.921729
    25  H    7.461064   6.634298   8.400789   9.055204   6.326333
    26  H    6.788930   5.770994   7.609547   8.397894   6.271919
    27  Cu   2.728287   1.952948   3.865107   4.528375   2.197629
    28  Cl   3.743223   3.074351   4.971979   5.557098   3.132220
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.959752   0.000000
    13  H    2.678078   1.556775   0.000000
    14  H    6.087923   4.600890   4.324206   0.000000
    15  C    6.023577   4.430840   4.458683   0.963985   0.000000
    16  H    7.415043   5.546792   5.446499   2.619478   2.218363
    17  H    7.951021   6.280627   5.972889   2.027446   2.144904
    18  C    7.401287   5.656359   5.573009   1.941974   1.573417
    19  H    5.657812   3.864399   4.157588   2.166559   1.366908
    20  O    5.329631   4.348855   4.806330   2.640638   2.330692
    21  C    6.150571   4.874643   5.149964   1.897566   1.471363
    22  N    4.809702   3.054543   3.262497   1.991796   1.499429
    23  H    4.745684   2.827181   3.076588   2.799646   2.330361
    24  O    7.368545   6.095506   6.412438   2.768414   2.330342
    25  H    8.102110   6.375827   6.476186   2.805775   2.260449
    26  H    7.770033   6.341261   6.699151   3.029919   2.415750
    27  Cu   3.433166   2.293284   2.979528   3.087977   2.809769
    28  Cl   3.362957   2.408754   3.868305   4.964582   4.382578
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.803725   0.000000
    18  C    1.079066   1.071762   0.000000
    19  H    2.010859   2.941375   2.013169   0.000000
    20  O    4.467613   4.211082   3.750397   2.954239   0.000000
    21  C    3.497596   3.093664   2.658493   2.398376   1.203832
    22  N    2.692382   3.350981   2.625424   0.962694   2.690435
    23  H    2.769821   3.850703   3.064196   1.313822   3.595335
    24  O    3.810425   3.192120   2.854886   3.190695   2.175245
    25  H    1.684767   1.722035   1.082842   2.546870   4.024367
    26  H    3.352223   2.977930   2.488845   3.009760   2.836082
    27  Cu   4.598950   4.915663   4.306794   2.710314   2.060758
    28  Cl   5.565140   6.434765   5.568651   3.604596   3.737685
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.441534   0.000000
    23  H    3.373249   0.975398   0.000000
    24  O    1.280366   3.518834   4.370219   0.000000
    25  H    2.879795   3.335355   3.760791   2.623415   0.000000
    26  H    1.842691   3.574394   4.293752   0.923975   1.959456
    27  Cu   2.742234   1.964247   2.501940   3.950455   4.870200
    28  Cl   4.363000   3.219423   3.150330   5.307896   5.906139
                   26         27         28
    26  H    0.000000
    27  Cu   4.343774   0.000000
    28  Cl   5.438665   2.260323   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.40D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.873864    0.113554   -1.642534
      2          6           0       -2.835251   -0.253053   -0.600461
      3          1           0       -4.814649    0.398776   -1.190846
      4          1           0       -4.082188   -0.751044   -2.252899
      5          1           0       -3.532403    0.907592   -2.292907
      6          6           0       -2.466319    0.880000    0.341325
      7          8           0       -1.445835    0.838100    1.017979
      8          8           0       -3.185202    1.950086    0.412911
      9          1           0       -3.952995    1.912210   -0.159326
     10          7           0       -1.533326   -0.715043   -1.141163
     11          1           0       -3.236443   -1.052453    0.005966
     12          1           0       -1.466737   -1.594679   -0.638052
     13          1           0       -1.560309   -1.021673   -2.082509
     14          1           0        2.323009    0.823045   -1.618168
     15          6           0        2.582074    0.177862   -0.950417
     16          1           0        3.881988   -1.234628   -2.062276
     17          1           0        4.205019    0.522592   -2.309763
     18          6           0        3.939868   -0.252608   -1.618799
     19          1           0        2.371374   -1.155799   -0.737365
     20          8           0        1.528441    1.171060    0.875929
     21          6           0        2.549016    1.020153    0.255552
     22          7           0        1.479790   -0.837939   -0.912926
     23          1           0        1.298076   -1.749736   -1.207894
     24          8           0        3.691268    1.351372    0.729779
     25          1           0        4.779465   -0.352267   -0.942270
     26          1           0        4.311754    0.670040    0.662598
     27         29           0        0.063395   -0.138094    0.254253
     28         17           0       -0.357129   -2.002751    1.460601
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8657923      0.3074155      0.2957983
 Leave Link  202 at Wed Jul 14 18:35:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1583.5587303250 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2133
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.99D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       6.05%
 GePol: Cavity surface area                          =    285.231 Ang**2
 GePol: Cavity volume                                =    296.275 Ang**3
 Leave Link  301 at Wed Jul 14 18:35:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.79D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 18:35:13 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 18:35:13 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.951601   -0.307115    0.011102    0.003435 Ang= -35.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7546 S= 0.5023
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.87277154090    
 Leave Link  401 at Wed Jul 14 18:35:20 2021, MaxMem=  4294967296 cpu:        97.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13649067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for    131.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.81D-15 for   2117   1447.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for    121.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.05D-13 for   1742   1074.
 E= -2746.95906774658    
 DIIS: error= 3.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.95906774658     IErMin= 1 ErrMin= 3.06D-02
 ErrMax= 3.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D+00 BMatP= 2.96D+00
 IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.19D-02 MaxDP=1.64D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.00D-02    CP:  1.51D+00
 E= -2744.03558300621     Delta-E=        2.923484740373 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.90D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.95906774658     IErMin= 1 ErrMin= 3.06D-02
 ErrMax= 6.90D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D+01 BMatP= 2.96D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D+00 0.106D+00
 Coeff:      0.894D+00 0.106D+00
 Gap=    -0.139 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.43D-01 MaxDP=2.56D+01 DE= 2.92D+00 OVMax= 4.96D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.35D-02    CP:  8.69D-01  2.63D-01
 E= -2747.21475265392     Delta-E=       -3.179169647711 Rises=F Damp=F
 DIIS: error= 1.98D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.21475265392     IErMin= 3 ErrMin= 1.98D-02
 ErrMax= 1.98D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D+00 BMatP= 2.96D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-01 0.148D+00 0.763D+00
 Coeff:      0.891D-01 0.148D+00 0.763D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.29D-02 MaxDP=9.81D-01 DE=-3.18D+00 OVMax= 9.66D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.97D-03    CP:  8.95D-01  2.44D-01  6.20D-01
 E= -2747.34992470611     Delta-E=       -0.135172052188 Rises=F Damp=F
 DIIS: error= 2.90D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.34992470611     IErMin= 4 ErrMin= 2.90D-03
 ErrMax= 2.90D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-02 BMatP= 1.30D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-02 0.198D-01 0.861D-01 0.902D+00
 Coeff:     -0.793D-02 0.198D-01 0.861D-01 0.902D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.98D-03 MaxDP=2.95D-01 DE=-1.35D-01 OVMax= 3.72D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.73D-03    CP:  8.95D-01  2.58D-01  6.04D-01  1.06D+00
 E= -2747.35757775866     Delta-E=       -0.007653052555 Rises=F Damp=F
 DIIS: error= 1.30D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.35757775866     IErMin= 5 ErrMin= 1.30D-03
 ErrMax= 1.30D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-02 BMatP= 2.71D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-02-0.190D-02 0.189D-01 0.333D+00 0.653D+00
 Coeff:     -0.365D-02-0.190D-02 0.189D-01 0.333D+00 0.653D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.19D-03 MaxDP=1.28D-01 DE=-7.65D-03 OVMax= 1.61D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.52D-04    CP:  8.97D-01  2.48D-01  5.99D-01  1.08D+00  8.67D-01
 E= -2747.36009657616     Delta-E=       -0.002518817500 Rises=F Damp=F
 DIIS: error= 8.53D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.36009657616     IErMin= 6 ErrMin= 8.53D-04
 ErrMax= 8.53D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-03 BMatP= 1.10D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-02-0.204D-02 0.275D-01-0.656D-03 0.112D+00 0.865D+00
 Coeff:     -0.185D-02-0.204D-02 0.275D-01-0.656D-03 0.112D+00 0.865D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=9.69D-04 MaxDP=1.01D-01 DE=-2.52D-03 OVMax= 1.46D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.95D-04    CP:  8.92D-01  2.50D-01  6.25D-01  1.05D+00  8.04D-01
                    CP:  1.08D+00
 E= -2747.36077896754     Delta-E=       -0.000682391381 Rises=F Damp=F
 DIIS: error= 4.38D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.36077896754     IErMin= 7 ErrMin= 4.38D-04
 ErrMax= 4.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-04 BMatP= 2.43D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03-0.741D-03 0.134D-01-0.737D-01-0.127D+00 0.249D+00
 Coeff-Com:  0.939D+00
 Coeff:     -0.193D-03-0.741D-03 0.134D-01-0.737D-01-0.127D+00 0.249D+00
 Coeff:      0.939D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.75D-04 MaxDP=4.88D-02 DE=-6.82D-04 OVMax= 1.59D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.24D-04    CP:  8.91D-01  2.49D-01  6.35D-01  1.04D+00  7.77D-01
                    CP:  1.36D+00  1.44D+00
 E= -2747.36112575729     Delta-E=       -0.000346789750 Rises=F Damp=F
 DIIS: error= 4.32D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.36112575729     IErMin= 8 ErrMin= 4.32D-04
 ErrMax= 4.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-04 BMatP= 5.44D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03 0.386D-04-0.811D-03-0.119D-01-0.483D-01-0.133D+00
 Coeff-Com:  0.282D+00 0.911D+00
 Coeff:      0.229D-03 0.386D-04-0.811D-03-0.119D-01-0.483D-01-0.133D+00
 Coeff:      0.282D+00 0.911D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.80D-04 MaxDP=3.22D-02 DE=-3.47D-04 OVMax= 1.16D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  8.91D-01  2.49D-01  6.36D-01  1.04D+00  7.66D-01
                    CP:  1.51D+00  1.73D+00  1.63D+00
 E= -2747.36131142962     Delta-E=       -0.000185672329 Rises=F Damp=F
 DIIS: error= 3.84D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.36131142962     IErMin= 9 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.84D-05 BMatP= 1.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.834D-04 0.137D-03-0.174D-02 0.843D-02 0.722D-02-0.910D-01
 Coeff-Com: -0.781D-01 0.323D+00 0.832D+00
 Coeff:      0.834D-04 0.137D-03-0.174D-02 0.843D-02 0.722D-02-0.910D-01
 Coeff:     -0.781D-01 0.323D+00 0.832D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.93D-04 MaxDP=2.22D-02 DE=-1.86D-04 OVMax= 7.81D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.15D-05    CP:  8.90D-01  2.50D-01  6.37D-01  1.04D+00  7.60D-01
                    CP:  1.60D+00  1.92D+00  2.14D+00  1.71D+00
 E= -2747.36144032632     Delta-E=       -0.000128896703 Rises=F Damp=F
 DIIS: error= 3.61D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.36144032632     IErMin=10 ErrMin= 3.61D-04
 ErrMax= 3.61D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.94D-05 BMatP= 7.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-03-0.485D-04 0.169D-02 0.812D-02 0.421D-01 0.106D+00
 Coeff-Com: -0.268D+00-0.775D+00 0.100D+00 0.179D+01
 Coeff:     -0.151D-03-0.485D-04 0.169D-02 0.812D-02 0.421D-01 0.106D+00
 Coeff:     -0.268D+00-0.775D+00 0.100D+00 0.179D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.45D-04 MaxDP=6.23D-02 DE=-1.29D-04 OVMax= 1.76D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  8.91D-01  2.51D-01  6.37D-01  1.04D+00  7.59D-01
                    CP:  1.79D+00  2.27D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2747.36170271718     Delta-E=       -0.000262390852 Rises=F Damp=F
 DIIS: error= 2.78D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.36170271718     IErMin=11 ErrMin= 2.78D-04
 ErrMax= 2.78D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-05 BMatP= 5.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03-0.178D-03 0.234D-02-0.774D-02-0.271D-02 0.124D+00
 Coeff-Com:  0.114D+00-0.400D+00-0.103D+01 0.860D-01 0.212D+01
 Coeff:     -0.243D-03-0.178D-03 0.234D-02-0.774D-02-0.271D-02 0.124D+00
 Coeff:      0.114D+00-0.400D+00-0.103D+01 0.860D-01 0.212D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.53D-04 MaxDP=9.91D-02 DE=-2.62D-04 OVMax= 2.70D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.47D-04    CP:  8.92D-01  2.53D-01  6.35D-01  1.06D+00  7.70D-01
                    CP:  2.05D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.36199001915     Delta-E=       -0.000287301973 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.36199001915     IErMin=12 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-05 BMatP= 3.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-04-0.606D-04-0.117D-03-0.349D-02-0.229D-01-0.198D-01
 Coeff-Com:  0.232D+00 0.390D+00-0.439D+00-0.120D+01 0.787D+00 0.128D+01
 Coeff:     -0.984D-04-0.606D-04-0.117D-03-0.349D-02-0.229D-01-0.198D-01
 Coeff:      0.232D+00 0.390D+00-0.439D+00-0.120D+01 0.787D+00 0.128D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.51D-04 MaxDP=7.50D-02 DE=-2.87D-04 OVMax= 1.78D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  8.93D-01  2.55D-01  6.33D-01  1.07D+00  7.88D-01
                    CP:  2.22D+00  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.96D+00
 E= -2747.36208258323     Delta-E=       -0.000092564076 Rises=F Damp=F
 DIIS: error= 5.85D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.36208258323     IErMin=13 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-04-0.391D-04-0.129D-03 0.233D-02-0.232D-02-0.199D-01
 Coeff-Com:  0.365D-01 0.150D+00 0.516D-01-0.305D+00-0.124D+00 0.232D+00
 Coeff-Com:  0.979D+00
 Coeff:     -0.359D-04-0.391D-04-0.129D-03 0.233D-02-0.232D-02-0.199D-01
 Coeff:      0.365D-01 0.150D+00 0.516D-01-0.305D+00-0.124D+00 0.232D+00
 Coeff:      0.979D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.72D-02 DE=-9.26D-05 OVMax= 3.85D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.62D-05    CP:  8.93D-01  2.55D-01  6.33D-01  1.07D+00  7.95D-01
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.31D+00
 E= -2747.36209118696     Delta-E=       -0.000008603731 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.36209118696     IErMin=14 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.08D-07 BMatP= 3.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04-0.100D-04 0.252D-03 0.138D-02 0.672D-02 0.816D-02
 Coeff-Com: -0.511D-01-0.985D-01 0.665D-01 0.271D+00-0.162D+00-0.331D+00
 Coeff-Com:  0.207D+00 0.108D+01
 Coeff:     -0.110D-04-0.100D-04 0.252D-03 0.138D-02 0.672D-02 0.816D-02
 Coeff:     -0.511D-01-0.985D-01 0.665D-01 0.271D+00-0.162D+00-0.331D+00
 Coeff:      0.207D+00 0.108D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.32D-05 MaxDP=1.20D-02 DE=-8.60D-06 OVMax= 3.07D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  8.93D-01  2.55D-01  6.33D-01  1.07D+00  7.99D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00  1.50D+00  1.85D+00
 E= -2747.36209389063     Delta-E=       -0.000002703674 Rises=F Damp=F
 DIIS: error= 2.67D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.36209389063     IErMin=15 ErrMin= 2.67D-05
 ErrMax= 2.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-07 BMatP= 9.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-05-0.154D-05 0.126D-03 0.755D-04 0.262D-02 0.546D-02
 Coeff-Com: -0.213D-01-0.560D-01 0.338D-02 0.136D+00-0.293D-01-0.155D+00
 Coeff-Com: -0.715D-01 0.521D+00 0.664D+00
 Coeff:     -0.348D-05-0.154D-05 0.126D-03 0.755D-04 0.262D-02 0.546D-02
 Coeff:     -0.213D-01-0.560D-01 0.338D-02 0.136D+00-0.293D-01-0.155D+00
 Coeff:     -0.715D-01 0.521D+00 0.664D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.25D-05 MaxDP=3.13D-03 DE=-2.70D-06 OVMax= 8.08D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.75D-06    CP:  8.93D-01  2.55D-01  6.33D-01  1.07D+00  7.99D-01
                    CP:  2.29D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.53D+00  2.03D+00  1.30D+00
 E= -2747.36209430362     Delta-E=       -0.000000412993 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.36209430362     IErMin=16 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-07 BMatP= 4.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05 0.221D-05 0.152D-04-0.233D-03-0.708D-03-0.441D-03
 Coeff-Com:  0.477D-02 0.842D-02-0.551D-02-0.254D-01 0.167D-01 0.325D-01
 Coeff-Com: -0.396D-01-0.133D+00 0.629D-01 0.108D+01
 Coeff:      0.229D-05 0.221D-05 0.152D-04-0.233D-03-0.708D-03-0.441D-03
 Coeff:      0.477D-02 0.842D-02-0.551D-02-0.254D-01 0.167D-01 0.325D-01
 Coeff:     -0.396D-01-0.133D+00 0.629D-01 0.108D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.69D-03 DE=-4.13D-07 OVMax= 3.76D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.60D-06    CP:  8.93D-01  2.55D-01  6.33D-01  1.07D+00  8.00D-01
                    CP:  2.29D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.46D+00  1.54D+00  2.16D+00  1.50D+00
                    CP:  1.44D+00
 E= -2747.36209460566     Delta-E=       -0.000000302040 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.36209460566     IErMin=17 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-07 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-05 0.453D-06-0.871D-04 0.124D-03-0.137D-02-0.405D-02
 Coeff-Com:  0.123D-01 0.381D-01 0.715D-02-0.870D-01 0.859D-02 0.924D-01
 Coeff-Com:  0.483D-01-0.355D+00-0.424D+00 0.220D+00 0.144D+01
 Coeff:      0.179D-05 0.453D-06-0.871D-04 0.124D-03-0.137D-02-0.405D-02
 Coeff:      0.123D-01 0.381D-01 0.715D-02-0.870D-01 0.859D-02 0.924D-01
 Coeff:      0.483D-01-0.355D+00-0.424D+00 0.220D+00 0.144D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.54D-03 DE=-3.02D-07 OVMax= 5.70D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  8.93D-01  2.55D-01  6.33D-01  1.07D+00  8.00D-01
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00  1.56D+00  2.29D+00  1.64D+00
                    CP:  1.95D+00  2.09D+00
 E= -2747.36209500325     Delta-E=       -0.000000397582 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.36209500325     IErMin=18 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.82D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D-07-0.905D-06-0.547D-04 0.393D-03 0.252D-03-0.262D-02
 Coeff-Com: -0.525D-03 0.123D-01 0.147D-01-0.176D-01-0.228D-01 0.721D-02
 Coeff-Com:  0.101D+00 0.802D-03-0.304D+00-0.136D+01 0.793D+00 0.178D+01
 Coeff:      0.580D-07-0.905D-06-0.547D-04 0.393D-03 0.252D-03-0.262D-02
 Coeff:     -0.525D-03 0.123D-01 0.147D-01-0.176D-01-0.228D-01 0.721D-02
 Coeff:      0.101D+00 0.802D-03-0.304D+00-0.136D+01 0.793D+00 0.178D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.53D-03 DE=-3.98D-07 OVMax= 1.03D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  8.93D-01  2.56D-01  6.33D-01  1.07D+00  8.00D-01
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00  1.59D+00  2.37D+00  1.87D+00
                    CP:  2.56D+00  3.00D+00  2.78D+00
 E= -2747.36209548260     Delta-E=       -0.000000479356 Rises=F Damp=F
 DIIS: error= 7.68D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.36209548260     IErMin=19 ErrMin= 7.68D-06
 ErrMax= 7.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-08 BMatP= 7.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.253D-05 0.532D-04 0.270D-04 0.736D-03 0.808D-03
 Coeff-Com: -0.769D-02-0.166D-01 0.105D-02 0.412D-01-0.104D-01-0.488D-01
 Coeff-Com:  0.174D-02 0.211D+00 0.169D+00-0.519D+00-0.597D+00 0.435D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.102D-05-0.253D-05 0.532D-04 0.270D-04 0.736D-03 0.808D-03
 Coeff:     -0.769D-02-0.166D-01 0.105D-02 0.412D-01-0.104D-01-0.488D-01
 Coeff:      0.174D-02 0.211D+00 0.169D+00-0.519D+00-0.597D+00 0.435D+00
 Coeff:      0.134D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.25D-03 DE=-4.79D-07 OVMax= 7.19D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  8.93D-01  2.56D-01  6.33D-01  1.07D+00  8.00D-01
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00  1.60D+00  2.35D+00  2.02D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2747.36209562230     Delta-E=       -0.000000139698 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209562230     IErMin=20 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D-09 BMatP= 2.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05-0.368D-06 0.404D-04-0.773D-04-0.324D-04 0.104D-02
 Coeff-Com: -0.939D-04-0.469D-02-0.420D-02 0.633D-02 0.888D-02-0.562D-02
 Coeff-Com: -0.338D-01 0.131D-01 0.829D-01 0.291D+00-0.229D+00-0.361D+00
 Coeff-Com:  0.959D-01 0.114D+01
 Coeff:     -0.125D-05-0.368D-06 0.404D-04-0.773D-04-0.324D-04 0.104D-02
 Coeff:     -0.939D-04-0.469D-02-0.420D-02 0.633D-02 0.888D-02-0.562D-02
 Coeff:     -0.338D-01 0.131D-01 0.829D-01 0.291D+00-0.229D+00-0.361D+00
 Coeff:      0.959D-01 0.114D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.73D-06 MaxDP=5.58D-04 DE=-1.40D-07 OVMax= 1.79D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.36209563225     Delta-E=       -0.000000009950 Rises=F Damp=F
 DIIS: error= 8.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563225     IErMin=20 ErrMin= 8.27D-07
 ErrMax= 8.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.39D-10 BMatP= 4.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-06-0.799D-05-0.100D-04-0.175D-03-0.136D-04 0.211D-02
 Coeff-Com:  0.361D-02-0.154D-02-0.995D-02 0.470D-02 0.114D-01-0.690D-02
 Coeff-Com: -0.459D-01-0.209D-01 0.175D+00 0.895D-01-0.172D+00-0.289D+00
 Coeff-Com:  0.234D+00 0.103D+01
 Coeff:     -0.619D-06-0.799D-05-0.100D-04-0.175D-03-0.136D-04 0.211D-02
 Coeff:      0.361D-02-0.154D-02-0.995D-02 0.470D-02 0.114D-01-0.690D-02
 Coeff:     -0.459D-01-0.209D-01 0.175D+00 0.895D-01-0.172D+00-0.289D+00
 Coeff:      0.234D+00 0.103D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.96D-04 DE=-9.95D-09 OVMax= 5.61D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.00D+00
 E= -2747.36209563385     Delta-E=       -0.000000001601 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563385     IErMin=20 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-10 BMatP= 9.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.246D-05-0.545D-04-0.219D-03 0.718D-03 0.210D-02
 Coeff-Com: -0.617D-04-0.468D-02 0.542D-04 0.520D-02 0.504D-02-0.160D-01
 Coeff-Com: -0.200D-01-0.362D-02 0.683D-01 0.119D-01-0.106D+00-0.131D+00
 Coeff-Com:  0.341D+00 0.846D+00
 Coeff:     -0.109D-04 0.246D-05-0.545D-04-0.219D-03 0.718D-03 0.210D-02
 Coeff:     -0.617D-04-0.468D-02 0.542D-04 0.520D-02 0.504D-02-0.160D-01
 Coeff:     -0.200D-01-0.362D-02 0.683D-01 0.119D-01-0.106D+00-0.131D+00
 Coeff:      0.341D+00 0.846D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.04D-07 MaxDP=5.91D-05 DE=-1.60D-09 OVMax= 1.44D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.48D-07    CP:  1.00D+00  1.10D+00
 E= -2747.36209563423     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563423     IErMin=20 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-10 BMatP= 3.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-05 0.339D-04-0.419D-04-0.384D-03-0.467D-03 0.363D-03
 Coeff-Com:  0.149D-02-0.959D-03-0.185D-02 0.209D-02 0.790D-02 0.132D-02
 Coeff-Com: -0.452D-01-0.688D-02 0.469D-01 0.489D-01-0.810D-01-0.208D+00
 Coeff-Com:  0.123D+00 0.111D+01
 Coeff:      0.582D-05 0.339D-04-0.419D-04-0.384D-03-0.467D-03 0.363D-03
 Coeff:      0.149D-02-0.959D-03-0.185D-02 0.209D-02 0.790D-02 0.132D-02
 Coeff:     -0.452D-01-0.688D-02 0.469D-01 0.489D-01-0.810D-01-0.208D+00
 Coeff:      0.123D+00 0.111D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.84D-07 MaxDP=5.85D-05 DE=-3.82D-10 OVMax= 1.00D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.05D+00  1.55D+00
 E= -2747.36209563452     Delta-E=       -0.000000000287 Rises=F Damp=F
 DIIS: error= 4.16D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563452     IErMin=20 ErrMin= 4.16D-07
 ErrMax= 4.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.05D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-05-0.235D-04-0.584D-04-0.580D-04 0.175D-03 0.256D-03
 Coeff-Com:  0.121D-03-0.639D-03-0.151D-02 0.131D-02 0.213D-02 0.201D-02
 Coeff-Com: -0.957D-02-0.805D-03 0.184D-01 0.256D-01-0.812D-01-0.272D+00
 Coeff-Com: -0.536D-01 0.137D+01
 Coeff:     -0.516D-05-0.235D-04-0.584D-04-0.580D-04 0.175D-03 0.256D-03
 Coeff:      0.121D-03-0.639D-03-0.151D-02 0.131D-02 0.213D-02 0.201D-02
 Coeff:     -0.957D-02-0.805D-03 0.184D-01 0.256D-01-0.812D-01-0.272D+00
 Coeff:     -0.536D-01 0.137D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=4.31D-05 DE=-2.87D-10 OVMax= 1.06D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  1.02D+00  1.82D+00  2.06D+00
 E= -2747.36209563478     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 3.39D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563478     IErMin=20 ErrMin= 3.39D-07
 ErrMax= 3.39D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-11 BMatP= 8.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-04 0.205D-03 0.198D-03-0.208D-03-0.763D-03 0.428D-03
 Coeff-Com:  0.959D-03-0.101D-02-0.363D-02 0.125D-02 0.317D-01 0.145D-02
 Coeff-Com: -0.380D-01-0.330D-01 0.736D-01 0.181D+00-0.126D+00-0.106D+01
 Coeff-Com: -0.352D-01 0.201D+01
 Coeff:      0.526D-04 0.205D-03 0.198D-03-0.208D-03-0.763D-03 0.428D-03
 Coeff:      0.959D-03-0.101D-02-0.363D-02 0.125D-02 0.317D-01 0.145D-02
 Coeff:     -0.380D-01-0.330D-01 0.736D-01 0.181D+00-0.126D+00-0.106D+01
 Coeff:     -0.352D-01 0.201D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=5.83D-05 DE=-2.66D-10 OVMax= 1.82D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  1.00D+00  9.75D-01  2.27D+00  2.69D+00  2.91D+00
 E= -2747.36209563502     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563502     IErMin=20 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-11 BMatP= 5.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-04 0.155D-03 0.127D-04-0.453D-03-0.453D-04 0.695D-03
 Coeff-Com:  0.863D-03-0.257D-02-0.266D-02 0.391D-02 0.119D-01-0.649D-02
 Coeff-Com: -0.218D-01-0.181D-02 0.639D-01 0.119D+00 0.219D-01-0.691D+00
 Coeff-Com: -0.647D-01 0.157D+01
 Coeff:      0.457D-04 0.155D-03 0.127D-04-0.453D-03-0.453D-04 0.695D-03
 Coeff:      0.863D-03-0.257D-02-0.266D-02 0.391D-02 0.119D-01-0.649D-02
 Coeff:     -0.218D-01-0.181D-02 0.639D-01 0.119D+00 0.219D-01-0.691D+00
 Coeff:     -0.647D-01 0.157D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=4.92D-05 DE=-2.33D-10 OVMax= 1.38D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.00D+00  1.04D+00  2.49D+00  2.91D+00  3.00D+00
                    CP:  1.70D+00
 E= -2747.36209563520     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 7.61D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563520     IErMin=20 ErrMin= 7.61D-08
 ErrMax= 7.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-12 BMatP= 2.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-04 0.978D-05-0.113D-03 0.253D-04 0.209D-03 0.316D-03
 Coeff-Com: -0.122D-02-0.215D-02-0.297D-02 0.799D-02 0.409D-02-0.931D-02
 Coeff-Com: -0.173D-01 0.204D-02 0.788D-01 0.222D+00-0.215D+00-0.500D+00
 Coeff-Com:  0.379D+00 0.105D+01
 Coeff:      0.320D-04 0.978D-05-0.113D-03 0.253D-04 0.209D-03 0.316D-03
 Coeff:     -0.122D-02-0.215D-02-0.297D-02 0.799D-02 0.409D-02-0.931D-02
 Coeff:     -0.173D-01 0.204D-02 0.788D-01 0.222D+00-0.215D+00-0.500D+00
 Coeff:      0.379D+00 0.105D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=2.43D-05 DE=-1.80D-10 OVMax= 6.10D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.75D-08    CP:  1.00D+00  1.08D+00  2.61D+00  2.97D+00  3.00D+00
                    CP:  2.00D+00  1.41D+00
 E= -2747.36209563524     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36209563524     IErMin=20 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-12 BMatP= 6.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04 0.532D-04-0.145D-05-0.150D-03-0.238D-03 0.499D-03
 Coeff-Com:  0.222D-03-0.184D-02-0.239D-02 0.322D-02 0.598D-02-0.143D-03
 Coeff-Com: -0.257D-01-0.361D-01 0.390D-01 0.232D+00-0.886D-01-0.528D+00
 Coeff-Com:  0.218D+00 0.118D+01
 Coeff:      0.190D-04 0.532D-04-0.145D-05-0.150D-03-0.238D-03 0.499D-03
 Coeff:      0.222D-03-0.184D-02-0.239D-02 0.322D-02 0.598D-02-0.143D-03
 Coeff:     -0.257D-01-0.361D-01 0.390D-01 0.232D+00-0.886D-01-0.528D+00
 Coeff:      0.218D+00 0.118D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.64D-08 MaxDP=1.15D-05 DE=-4.27D-11 OVMax= 2.88D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.48D-08    CP:  1.00D+00  1.10D+00  2.66D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.55D+00  1.58D+00
 E= -2747.36209563517     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.36209563524     IErMin=20 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.80D-13 BMatP= 2.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-05-0.118D-04-0.270D-04-0.932D-04 0.326D-03 0.569D-03
 Coeff-Com:  0.895D-03-0.275D-02-0.923D-03 0.351D-02 0.584D-02-0.601D-02
 Coeff-Com: -0.330D-01-0.517D-01 0.129D+00 0.109D+00-0.266D+00-0.199D+00
 Coeff-Com:  0.343D+00 0.968D+00
 Coeff:      0.990D-05-0.118D-04-0.270D-04-0.932D-04 0.326D-03 0.569D-03
 Coeff:      0.895D-03-0.275D-02-0.923D-03 0.351D-02 0.584D-02-0.601D-02
 Coeff:     -0.330D-01-0.517D-01 0.129D+00 0.109D+00-0.266D+00-0.199D+00
 Coeff:      0.343D+00 0.968D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=3.73D-06 DE= 7.19D-11 OVMax= 1.14D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.10D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.57D+00  1.73D+00  1.29D+00
 E= -2747.36209563511     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 1.29D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.36209563524     IErMin=20 ErrMin= 1.29D-08
 ErrMax= 1.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-13 BMatP= 5.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04 0.299D-04 0.275D-04-0.101D-03 0.521D-04 0.959D-03
 Coeff-Com:  0.175D-03-0.126D-02-0.145D-02 0.138D-02 0.743D-02-0.493D-03
 Coeff-Com: -0.318D-01-0.122D-01 0.666D-01 0.138D-01-0.108D+00-0.118D+00
 Coeff-Com:  0.258D+00 0.925D+00
 Coeff:     -0.165D-04 0.299D-04 0.275D-04-0.101D-03 0.521D-04 0.959D-03
 Coeff:      0.175D-03-0.126D-02-0.145D-02 0.138D-02 0.743D-02-0.493D-03
 Coeff:     -0.318D-01-0.122D-01 0.666D-01 0.138D-01-0.108D+00-0.118D+00
 Coeff:      0.258D+00 0.925D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.18D-06 DE= 5.37D-11 OVMax= 3.61D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.63D-09    CP:  1.00D+00  1.10D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.57D+00  1.74D+00  1.40D+00  1.51D+00
 E= -2747.36209563523     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.36209563524     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.49D-14 BMatP= 1.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04 0.195D-04-0.162D-03-0.192D-03 0.318D-04 0.879D-03
 Coeff-Com: -0.515D-04-0.125D-02-0.976D-03 0.271D-02 0.693D-02 0.870D-02
 Coeff-Com: -0.358D-01-0.175D-01 0.791D-01 0.273D-01-0.115D+00-0.228D+00
 Coeff-Com:  0.223D+00 0.105D+01
 Coeff:      0.155D-04 0.195D-04-0.162D-03-0.192D-03 0.318D-04 0.879D-03
 Coeff:     -0.515D-04-0.125D-02-0.976D-03 0.271D-02 0.693D-02 0.870D-02
 Coeff:     -0.358D-01-0.175D-01 0.791D-01 0.273D-01-0.115D+00-0.228D+00
 Coeff:      0.223D+00 0.105D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.63D-06 DE=-1.12D-10 OVMax= 2.35D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.74D-09    CP:  1.00D+00  1.09D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.56D+00  1.74D+00  1.46D+00  1.88D+00
                    CP:  1.65D+00
 E= -2747.36209563513     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 9.49D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.36209563524     IErMin=20 ErrMin= 9.49D-09
 ErrMax= 9.49D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-14 BMatP= 6.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.312D-04-0.102D-03-0.351D-03 0.340D-03 0.419D-03
 Coeff-Com: -0.895D-04-0.117D-02-0.109D-02 0.501D-02 0.166D-01-0.190D-01
 Coeff-Com: -0.323D-01 0.454D-01 0.416D-01-0.399D-01-0.174D+00-0.101D+00
 Coeff-Com:  0.450D+00 0.810D+00
 Coeff:      0.171D-04-0.312D-04-0.102D-03-0.351D-03 0.340D-03 0.419D-03
 Coeff:     -0.895D-04-0.117D-02-0.109D-02 0.501D-02 0.166D-01-0.190D-01
 Coeff:     -0.323D-01 0.454D-01 0.416D-01-0.399D-01-0.174D+00-0.101D+00
 Coeff:      0.450D+00 0.810D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.54D-09 MaxDP=8.01D-07 DE= 1.01D-10 OVMax= 1.42D-07

 Error on total polarization charges =  0.01414
 SCF Done:  E(UBHandHLYP) =  -2747.36209564     A.U. after   32 cycles
            NFock= 32  Conv=0.55D-08     -V/T= 2.0026
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.740118587411D+03 PE=-9.674226990724D+03 EE= 2.603187577353D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 18:40:04 2021, MaxMem=  4294967296 cpu:      4502.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12865674D+03


 **** Warning!!: The largest beta MO coefficient is  0.12709942D+03

 Leave Link  801 at Wed Jul 14 18:40:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 18:40:08 2021, MaxMem=  4294967296 cpu:        42.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 18:40:08 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 18:44:32 2021, MaxMem=  4294967296 cpu:      4189.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 1.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.28D+00 5.14D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.58D-01 8.46D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-03 5.78D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-05 6.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-07 5.38D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-09 4.78D-06.
     40 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-11 4.00D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-13 2.70D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.88D-15 5.27D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.89D-15 3.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 19:02:08 2021, MaxMem=  4294967296 cpu:     16884.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Wed Jul 14 19:02:23 2021, MaxMem=  4294967296 cpu:       213.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 19:02:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 19:05:58 2021, MaxMem=  4294967296 cpu:      3397.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.01670194D+00 3.97368580D-01-5.25521530D+00
 Polarizability= 1.78227194D+02-2.01429011D+00 1.42841516D+02
                 4.81230095D-01 6.38350002D-01 1.40983397D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001862258    0.004538505   -0.002011101
      2        6           0.009018230    0.012252307    0.002695067
      3        1           0.001657347   -0.003054733    0.000095391
      4        1          -0.003153616    0.000358509    0.002871268
      5        1           0.001636326    0.003113192   -0.000096118
      6        6          -0.001334372    0.005310310   -0.003484862
      7        8           0.005030805    0.003994457   -0.000276400
      8        8           0.006024942   -0.007378501    0.003147762
      9        1           0.003215127   -0.001551648    0.001526599
     10        7          -0.010848883   -0.038711647   -0.009049133
     11        1           0.002598822   -0.006859878   -0.002188936
     12        1          -0.007571029    0.011672254   -0.002306355
     13        1           0.006689550    0.016802792    0.015751675
     14        1           0.086361158    0.065709786    0.062527189
     15        6          -0.025250909    0.041481673   -0.001190389
     16        1           0.003015486    0.004149120    0.010968489
     17        1          -0.002064438    0.007634764    0.006211061
     18        6          -0.004018279   -0.021115933   -0.020690705
     19        1          -0.087277459   -0.050205765   -0.054983293
     20        8           0.029346035   -0.003964980    0.008318160
     21        6          -0.055369665   -0.036303899   -0.007328110
     22        7           0.053987040   -0.029333371   -0.021200324
     23        1          -0.018549664    0.023371426    0.052940109
     24        8           0.057940951   -0.003441127   -0.025237685
     25        1           0.001925331   -0.005048568   -0.004704800
     26        1          -0.037176570    0.020641106   -0.010631808
     27       29           0.000573228    0.000729947    0.002599209
     28       17          -0.014543236   -0.014790098   -0.004271962
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.087277459 RMS     0.025616150
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 19:05:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.125108482 RMS     0.015443207
 Search for a local minimum.
 Step number   6 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15443D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01515  -0.00549  -0.00478  -0.00239  -0.00152
     Eigenvalues ---   -0.00124  -0.00051   0.00159   0.00289   0.00429
     Eigenvalues ---    0.00762   0.01536   0.01606   0.02109   0.02951
     Eigenvalues ---    0.03574   0.03736   0.03939   0.04022   0.04121
     Eigenvalues ---    0.04267   0.04566   0.04822   0.04905   0.05310
     Eigenvalues ---    0.05472   0.05486   0.05921   0.06413   0.07007
     Eigenvalues ---    0.07484   0.07862   0.09094   0.10379   0.10919
     Eigenvalues ---    0.12362   0.13108   0.13170   0.13360   0.15482
     Eigenvalues ---    0.15659   0.15790   0.16422   0.16756   0.17645
     Eigenvalues ---    0.17988   0.18853   0.19984   0.20301   0.21540
     Eigenvalues ---    0.24759   0.27364   0.27945   0.28048   0.31061
     Eigenvalues ---    0.31317   0.34603   0.35450   0.36625   0.36824
     Eigenvalues ---    0.37028   0.37188   0.37837   0.38045   0.39447
     Eigenvalues ---    0.40565   0.41976   0.45134   0.45346   0.53381
     Eigenvalues ---    0.54308   0.56887   0.61218   0.70567   0.71368
     Eigenvalues ---    0.85437   0.90743   1.60861
 Eigenvalue     1 is  -1.51D-02 should be greater than     0.000000 Eigenvector:
                          D40       D41       D42       D53       D51
   1                    0.38135   0.32249   0.31557  -0.29457  -0.28815
                          D55       A36       D66       R16       A43
   1                   -0.26901  -0.25513   0.23345   0.23287  -0.17765
 Eigenvalue     2 is  -5.49D-03 should be greater than     0.000000 Eigenvector:
                          D26       D15       D11       D13       D14
   1                   -0.28402   0.26250   0.25803   0.24906   0.24798
                          D10       D12       D69       D27       D20
   1                    0.24351   0.23454  -0.20171  -0.18010  -0.17930
 Eigenvalue     3 is  -4.78D-03 should be greater than     0.000000 Eigenvector:
                          D69       A49       D65       D11       D15
   1                    0.39633  -0.30736   0.23526   0.21058   0.20702
                          D13       D10       D14       D61       D12
   1                    0.20502   0.20416   0.20060   0.19928   0.19860
 Eigenvalue     4 is  -2.39D-03 should be greater than     0.000000 Eigenvector:
                          D67       D65       A49       D22       D23
   1                   -0.39967  -0.31633   0.25784  -0.24748  -0.24399
                          D53       D55       D27       A43       D51
   1                   -0.21578  -0.21404   0.21030   0.20908  -0.20723
 Eigenvalue     5 is  -1.52D-03 should be greater than     0.000000 Eigenvector:
                          D37       D39       D28       D30       D38
   1                    0.30035   0.29900   0.28996   0.28861   0.28736
                          D34       D36       D29       D31       D33
   1                    0.28161   0.28026   0.27697   0.27539   0.27404
 Eigenvalue     6 is  -1.24D-03 should be greater than     0.000000 Eigenvector:
                          D26       D22       D23       D27       D53
   1                   -0.37224   0.34907   0.33366  -0.30214  -0.18441
                          D55       D17       D51       D21       D19
   1                   -0.17377  -0.17362  -0.17268  -0.16779  -0.16707
 Eigenvalue     7 is  -5.12D-04 should be greater than     0.000000 Eigenvector:
                          D62       D63       D44       D50       D46
   1                    0.55865   0.51930  -0.19072  -0.18246  -0.17643
                          D48       D43       D49       D45       D47
   1                   -0.17430  -0.15225  -0.14399  -0.13796  -0.13583
 RFO step:  Lambda=-9.24563723D-02 EMin=-1.51462751D-02
 Quintic linear search produced a step of -0.11139.
 Iteration  1 RMS(Cart)=  0.20082527 RMS(Int)=  0.02661141
 Iteration  2 RMS(Cart)=  0.03162161 RMS(Int)=  0.00801121
 Iteration  3 RMS(Cart)=  0.00137466 RMS(Int)=  0.00791076
 Iteration  4 RMS(Cart)=  0.00001579 RMS(Int)=  0.00791075
 Iteration  5 RMS(Cart)=  0.00000030 RMS(Int)=  0.00791075
 ITry= 1 IFail=0 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86531   0.00089   0.00128   0.00364   0.00492   2.87023
    R2        2.04444   0.00332   0.00101   0.00461   0.00562   2.05006
    R3        2.03834   0.00426   0.00126   0.00807   0.00933   2.04767
    R4        2.04412   0.00351   0.00142   0.00516   0.00658   2.05070
    R5        2.87020   0.00555   0.00054   0.00089   0.00142   2.87162
    R6        2.80343  -0.00078  -0.00268  -0.01136  -0.01405   2.78938
    R7        2.04208   0.00448   0.00194   0.01003   0.01197   2.05405
    R8        2.31521   0.00870   0.00100  -0.00359  -0.00259   2.31261
    R9        2.43987   0.01080   0.00014   0.01601   0.01615   2.45602
   R10        3.69054   0.00959   0.00193   0.04169   0.04362   3.73416
   R11        1.81098   0.00228  -0.00010   0.00223   0.00213   1.81311
   R12        1.91909  -0.00066   0.00095  -0.00440  -0.00345   1.91563
   R13        1.87158   0.01920   0.00471   0.02539   0.03010   1.90167
   R14        1.82167   0.12511   0.03540   0.13390   0.16930   1.99097
   R15        2.97333  -0.00782  -0.00182  -0.03837  -0.04019   2.93314
   R16        2.58308   0.05176  -0.01028   0.41214   0.42742   3.01051
   R17        2.78047   0.02913   0.00999   0.04089   0.04879   2.82926
   R18        2.83351   0.01875   0.02991  -0.04825  -0.05871   2.77480
   R19        2.03914   0.00331   0.00105   0.00676   0.00781   2.04695
   R20        2.02534   0.00586   0.00170   0.01139   0.01309   2.03843
   R21        2.04627   0.00394   0.00097   0.00675   0.00773   2.05400
   R22        1.81923   0.03928   0.06398   0.03438   0.10020   1.91943
   R23        2.48276   0.02087   0.02378   0.05288   0.08330   2.56606
   R24        2.27491   0.01827  -0.00460   0.02449   0.02354   2.29845
   R25        3.89427   0.00148  -0.01330   0.00591  -0.00261   3.89166
   R26        2.41954   0.03768   0.00577   0.03860   0.04437   2.46391
   R27        1.84323   0.02768   0.00154   0.05226   0.05609   1.89932
   R28        3.71189   0.01054   0.00030   0.04122   0.03859   3.75048
   R29        1.74606   0.04231   0.00248   0.05127   0.05376   1.79981
   R30        4.27139   0.02076  -0.03177   0.11803   0.08627   4.35766
    A1        1.95246  -0.00147  -0.00091   0.00905   0.00815   1.96060
    A2        1.90433  -0.00006   0.00074  -0.00269  -0.00196   1.90237
    A3        1.95463   0.00019  -0.00108  -0.00738  -0.00845   1.94618
    A4        1.85420   0.00062   0.00147  -0.00026   0.00121   1.85541
    A5        1.90922   0.00072   0.00000  -0.00485  -0.00483   1.90439
    A6        1.88508   0.00006  -0.00007   0.00652   0.00643   1.89152
    A7        1.99563  -0.00594  -0.00316  -0.00054  -0.00357   1.99206
    A8        2.01080  -0.00895  -0.00639  -0.02694  -0.03335   1.97746
    A9        1.88624   0.00398  -0.00074   0.01195   0.01116   1.89740
   A10        1.81846   0.01275   0.00704   0.02753   0.03467   1.85314
   A11        1.86928  -0.00193   0.00066  -0.01573  -0.01504   1.85424
   A12        1.87547   0.00069   0.00323   0.00399   0.00742   1.88289
   A13        2.11680   0.02244   0.00408   0.00243   0.00647   2.12327
   A14        2.11463  -0.01220  -0.00074  -0.00551  -0.00629   2.10834
   A15        2.05048  -0.01012  -0.00322   0.00375   0.00050   2.05098
   A16        2.03175   0.03783   0.00352   0.01941   0.02293   2.05468
   A17        1.96083   0.00528   0.00756   0.00893   0.01649   1.97732
   A18        1.71805   0.02585  -0.00057   0.10882   0.10936   1.82741
   A19        2.00306  -0.01193  -0.01122  -0.04453  -0.05484   1.94823
   A20        1.77674  -0.00218  -0.01122   0.02301   0.01426   1.79100
   A21        1.69186   0.00342  -0.00872   0.03638   0.02412   1.71598
   A22        2.37395   0.00638  -0.01116   0.14042   0.11386   2.48781
   A23        1.75034   0.00577  -0.00042   0.03060   0.02963   1.77996
   A24        1.84748  -0.00175  -0.01510   0.04415   0.03796   1.88545
   A25        1.50304   0.00012   0.00192   0.05384   0.05811   1.56115
   A26        2.12255  -0.00468  -0.01070  -0.02156  -0.02585   2.09670
   A27        2.04842   0.00754   0.02298  -0.01801  -0.00935   2.03906
   A28        2.01232  -0.01113   0.01781  -0.19473  -0.17087   1.84145
   A29        1.92923  -0.00769   0.00026  -0.02964  -0.02593   1.90329
   A30        1.95765  -0.00459   0.00895  -0.02590  -0.01640   1.94125
   A31        1.86447   0.00612   0.01142   0.02605   0.03806   1.90254
   A32        2.01406  -0.00699  -0.02146   0.00088  -0.02101   1.99305
   A33        1.98948  -0.00495  -0.00298  -0.03735  -0.03884   1.95064
   A34        1.78708   0.00777   0.00130   0.02903   0.02989   1.81697
   A35        1.85202   0.00230  -0.00017   0.00615   0.00557   1.85760
   A36        2.10735  -0.02268  -0.00370  -0.28869  -0.29212   1.81523
   A37        1.94723   0.00459   0.02076  -0.01199   0.00603   1.95326
   A38        2.10969  -0.00565  -0.01265   0.01176  -0.00650   2.10320
   A39        2.01709   0.01844   0.01468   0.03456   0.05278   2.06986
   A40        2.13296  -0.00981  -0.00876  -0.02564  -0.03328   2.09969
   A41        2.43824  -0.01083  -0.02532   0.05707   0.00602   2.44426
   A42        1.87925   0.00263  -0.00287   0.02102   0.02801   1.90726
   A43        2.31461  -0.00164   0.00623  -0.19891  -0.22122   2.09339
   A44        1.95888   0.00907   0.02189  -0.05715  -0.02795   1.93093
   A45        1.96212   0.00707   0.00960   0.00509   0.01469   1.97681
   A46        1.68492  -0.01356   0.00170  -0.05431  -0.04820   1.63672
   A47        1.63070   0.00745  -0.00514   0.02834   0.02536   1.65606
   A48        1.46355   0.00336  -0.00041  -0.01198  -0.01975   1.44380
   A49        2.08902   0.00174  -0.01813   0.08494   0.05958   2.14859
   A50        1.72882  -0.00153  -0.01061  -0.03319  -0.03530   1.69352
   A51        3.14848  -0.01020   0.00129  -0.06628  -0.06796   3.08052
   A52        3.39784   0.00107  -0.01861  -0.03087  -0.04669   3.35115
    D1       -1.08092   0.00284   0.00371   0.04198   0.04572  -1.03521
    D2        3.09586  -0.00255   0.00168   0.02649   0.02816   3.12402
    D3        0.99868  -0.00053   0.00212   0.03013   0.03226   1.03095
    D4       -3.12739   0.00298   0.00198   0.03860   0.04059  -3.08680
    D5        1.04939  -0.00240  -0.00006   0.02310   0.02303   1.07243
    D6       -1.04778  -0.00038   0.00039   0.02675   0.02714  -1.02065
    D7        1.06973   0.00283   0.00226   0.03687   0.03914   1.10887
    D8       -1.03668  -0.00255   0.00023   0.02138   0.02158  -1.01510
    D9       -3.13385  -0.00054   0.00067   0.02502   0.02569  -3.10817
   D10       -2.84382   0.00355  -0.02289   0.19030   0.16740  -2.67642
   D11        0.24203   0.00589  -0.01942   0.20473   0.18527   0.42730
   D12       -0.63376  -0.00216  -0.02794   0.17624   0.14845  -0.48530
   D13        2.45209   0.00019  -0.02447   0.19068   0.16632   2.61842
   D14        1.35023   0.00353  -0.02053   0.18657   0.16595   1.51618
   D15       -1.84711   0.00587  -0.01706   0.20100   0.18382  -1.66329
   D16       -2.20783  -0.00079  -0.00881  -0.09267  -0.10087  -2.30870
   D17       -0.33642   0.00684  -0.02424  -0.02213  -0.04717  -0.38359
   D18        1.87482   0.00293  -0.00575  -0.09541  -0.10034   1.77447
   D19       -2.53696   0.01056  -0.02118  -0.02486  -0.04664  -2.58361
   D20       -0.10475  -0.00095  -0.01154  -0.09178  -0.10262  -0.20737
   D21        1.76666   0.00668  -0.02696  -0.02124  -0.04892   1.71774
   D22        0.53453  -0.00203  -0.01559   0.02299   0.00744   0.54197
   D23       -2.55329  -0.00418  -0.01897   0.00936  -0.00965  -2.56294
   D24        0.03101  -0.00066  -0.00158   0.01968   0.01809   0.04910
   D25        3.11891   0.00262   0.00186   0.03356   0.03544  -3.12884
   D26        2.45184  -0.01033   0.02482  -0.25274  -0.22432   2.22752
   D27       -1.72961  -0.00917   0.00584  -0.16913  -0.16689  -1.89650
   D28       -1.86255   0.00254  -0.00038  -0.00568  -0.00582  -1.86837
   D29        0.32923  -0.00239   0.01296  -0.05150  -0.03906   0.29017
   D30        2.38315   0.00062   0.00693  -0.02516  -0.01837   2.36478
   D31        0.50955   0.00907  -0.01144   0.14249   0.12159   0.63114
   D32        2.70133   0.00415   0.00190   0.09667   0.08835   2.78968
   D33       -1.52793   0.00716  -0.00412   0.12301   0.10904  -1.41889
   D34        2.55966  -0.00534   0.00770  -0.06083  -0.04930   2.51036
   D35       -1.53175  -0.01026   0.02104  -0.10666  -0.08254  -1.61429
   D36        0.52217  -0.00725   0.01502  -0.08031  -0.06185   0.46032
   D37        0.09030   0.00510  -0.01863   0.06221   0.05048   0.14078
   D38        2.28208   0.00018  -0.00529   0.01638   0.01724   2.29932
   D39       -1.94718   0.00319  -0.01132   0.04272   0.03793  -1.90925
   D40       -0.46725   0.01017  -0.03870   0.36155   0.32554  -0.14170
   D41       -2.14223   0.00487  -0.02858   0.24780   0.20249  -1.93974
   D42        1.98895   0.01264  -0.02213   0.28876   0.23884   2.22778
   D43        1.51582  -0.00599   0.00517   0.00910   0.01637   1.53219
   D44       -1.85176   0.00698  -0.01861   0.10386   0.08808  -1.76368
   D45       -2.93785   0.00051  -0.00852   0.06707   0.05628  -2.88157
   D46       -0.02224   0.01348  -0.03230   0.16183   0.12799   0.10575
   D47       -1.16265  -0.01027  -0.00106  -0.01633   0.00190  -1.16074
   D48        1.75296   0.00269  -0.02484   0.07843   0.07361   1.82657
   D49       -0.42804  -0.00413   0.02205  -0.04476  -0.03085  -0.45888
   D50        2.48757   0.00884  -0.00172   0.05000   0.04087   2.52844
   D51        1.82716  -0.00748   0.02001  -0.21380  -0.19234   1.63482
   D52       -1.45756   0.00273  -0.00510  -0.00089  -0.00174  -1.45930
   D53       -0.03614  -0.01394   0.03340  -0.27744  -0.24156  -0.27770
   D54        2.96233  -0.00373   0.00828  -0.06452  -0.05096   2.91137
   D55       -2.57570  -0.00492   0.01280  -0.16973  -0.15134  -2.72703
   D56        0.42278   0.00529  -0.01232   0.04319   0.03926   0.46204
   D57        0.19139   0.00288  -0.01821   0.02112   0.01037   0.20176
   D58       -2.70899  -0.01468   0.00106  -0.08831  -0.07393  -2.78292
   D59       -2.82314   0.00158  -0.00955  -0.02681  -0.04052  -2.86367
   D60        0.06220   0.00051   0.00906   0.00406   0.00617   0.06837
   D61        1.75410   0.00057  -0.00153  -0.04421  -0.05082   1.70328
   D62       -0.65472   0.00177   0.00690   0.00240   0.00997  -0.64475
   D63        2.25757   0.01558  -0.01803   0.10401   0.08531   2.34289
   D64       -0.27018  -0.00504   0.00424  -0.03503  -0.03418  -0.30436
   D65       -2.35001  -0.00727   0.02184  -0.12076  -0.09444  -2.44445
   D66        0.94055   0.01939  -0.03037   0.32225   0.26096   1.20151
   D67       -1.13927   0.01716  -0.01277   0.23651   0.20069  -0.93858
   D68        2.77158   0.00040  -0.02405   0.12204   0.09823   2.86981
   D69        0.69176  -0.00182  -0.00646   0.03630   0.03796   0.72972
         Item               Value     Threshold  Converged?
 Maximum Force            0.125108     0.000450     NO 
 RMS     Force            0.015443     0.000300     NO 
 Maximum Displacement     0.738853     0.001800     NO 
 RMS     Displacement     0.215986     0.001200     NO 
 Predicted change in Energy=-9.707413D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 19:06:03 2021, MaxMem=  4294967296 cpu:        61.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.279833    1.245903    2.592798
      2          6           0       -4.060627    0.712541    1.404174
      3          1           0       -2.489261    0.570940    2.903141
      4          1           0       -3.948567    1.341205    3.440063
      5          1           0       -2.852478    2.221060    2.382896
      6          6           0       -3.214694    0.461862    0.166948
      7          8           0       -3.694169    0.503871   -0.958211
      8          8           0       -1.938976    0.234897    0.267838
      9          1           0       -1.629811    0.203636    1.175582
     10          7           0       -5.157536    1.603911    0.978674
     11          1           0       -4.495503   -0.246264    1.674461
     12          1           0       -5.960065    0.993216    0.875682
     13          1           0       -5.443951    2.219964    1.721054
     14          1           0       -5.209644    4.896687   -1.614559
     15          6           0       -5.835307    4.322897   -2.238524
     16          1           0       -7.744706    5.396349   -2.280651
     17          1           0       -6.293223    6.412582   -2.533259
     18          6           0       -6.763805    5.463206   -2.735271
     19          1           0       -7.086125    3.336631   -2.212603
     20          8           0       -4.314566    2.640070   -2.890480
     21          6           0       -4.849647    3.694836   -3.174237
     22          7           0       -6.454676    3.273253   -1.419549
     23          1           0       -7.292298    3.102031   -0.891106
     24          8           0       -4.708306    4.204570   -4.365962
     25          1           0       -6.964733    5.440690   -3.803232
     26          1           0       -5.526542    4.514967   -4.741792
     27         29           0       -5.205912    1.738172   -1.267789
     28         17           0       -6.784991    0.069226   -1.464370
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518862   0.000000
     3  H    1.084846   2.176268   0.000000
     4  H    1.083580   2.133687   1.735271   0.000000
     5  H    1.085184   2.166369   1.767903   1.758738   0.000000
     6  C    2.550238   1.519595   2.832826   3.467722   2.852438
     7  O    3.651294   2.399728   4.045533   4.484491   3.849698
     8  O    2.868008   2.453733   2.713036   3.914765   3.041842
     9  H    2.411927   2.494013   1.964186   3.434904   2.650004
    10  N    2.501867   1.476076   3.448231   2.754825   2.768755
    11  H    2.132548   1.086959   2.490479   2.436503   3.047803
    12  H    3.193115   1.991469   4.041706   3.277693   3.665569
    13  H    2.528269   2.070344   3.584244   2.442005   2.674654
    14  H    5.895273   5.285837   6.820718   6.307216   5.356758
    15  C    6.272162   5.427100   7.190962   6.685554   5.888337
    16  H    7.804601   7.006314   8.819069   7.973797   7.467598
    17  H    7.877281   7.278622   8.840212   8.179050   7.319573
    18  C    7.636231   6.856457   8.602191   7.940479   7.211492
    19  H    6.476951   5.396348   7.412898   6.765991   6.347195
    20  O    5.751583   4.714224   6.417093   6.472772   5.488330
    21  C    6.459124   5.520732   7.229431   7.078170   6.086249
    22  N    5.503518   4.501347   6.458534   5.799071   5.342427
    23  H    5.628737   4.628356   6.623587   5.748050   5.586341
    24  O    7.695361   6.775560   8.424208   8.349257   7.274990
    25  H    8.490225   7.609619   9.419116   8.852590   8.095976
    26  H    8.338507   7.374296   9.122797   8.916587   7.948195
    27  Cu   4.342378   3.082691   5.112659   4.889005   4.370279
    28  Cl   5.489200   4.008061   6.146557   5.806608   5.907326
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223783   0.000000
     8  O    1.299672   2.157834   0.000000
     9  H    1.896279   2.984089   0.959458   0.000000
    10  N    2.395372   2.665155   3.569120   3.800577   0.000000
    11  H    2.101073   2.852332   2.957352   2.943378   2.084600
    12  H    2.884736   2.955826   4.136869   4.411856   1.013710
    13  H    3.236627   3.631139   4.282193   4.348653   1.006322
    14  H    5.178926   4.693005   5.997748   6.528769   4.191652
    15  C    5.249905   4.561648   6.178592   6.805191   4.266453
    16  H    7.131684   6.487838   8.175689   8.735088   5.630207
    17  H    7.223540   6.644451   8.060360   8.605459   6.061912
    18  C    6.784726   6.097181   7.722231   8.325607   5.591748
    19  H    5.377225   4.593843   6.501269   7.146105   4.111694
    20  O    3.911800   2.946507   4.626366   5.447658   4.093235
    21  C    4.928358   4.053167   5.682523   6.440244   4.659767
    22  N    4.573661   3.937348   5.698283   6.279854   3.196990
    23  H    4.971602   4.438634   6.182368   6.688472   3.208995
    24  O    6.065147   5.131901   6.700716   7.496220   5.960735
    25  H    7.390118   6.569849   8.302537   8.982021   6.391670
    26  H    6.772594   5.810505   7.502401   8.293817   6.429163
    27  Cu   2.766296   1.976033   3.910353   4.594928   2.250991
    28  Cl   3.944918   3.162008   5.148966   5.793383   3.312450
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.078293   0.000000
    13  H    2.642727   1.576685   0.000000
    14  H    6.146348   4.690577   4.283230   0.000000
    15  C    6.163097   4.560770   4.500416   1.053575   0.000000
    16  H    7.618354   5.703942   5.603261   2.668310   2.190863
    17  H    8.079414   6.411037   6.033115   2.077520   2.159476
    18  C    7.562339   5.802223   5.667403   1.998088   1.552150
    19  H    5.887082   4.036968   4.406511   2.512491   1.593091
    20  O    5.403919   4.427614   4.766365   2.742528   2.360001
    21  C    6.258399   4.993358   5.147068   2.001659   1.497179
    22  N    5.079198   3.272811   3.463288   2.055157   1.468363
    23  H    5.061154   3.056711   3.319308   2.842819   2.329994
    24  O    7.506125   6.273318   6.444501   2.881074   2.410420
    25  H    8.273068   6.533116   6.572943   2.857720   2.230106
    26  H    8.056095   6.644297   6.858734   3.166343   2.529541
    27  Cu   3.619324   2.391271   3.036769   3.177496   2.831831
    28  Cl   3.897890   2.647660   4.070747   5.080222   4.426616
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.789789   0.000000
    18  C    1.083198   1.078690   0.000000
    19  H    2.163515   3.192646   2.213457   0.000000
    20  O    4.442389   4.274872   3.740716   2.937048   0.000000
    21  C    3.474912   3.143391   2.642693   2.460668   1.216289
    22  N    2.629299   3.334937   2.573437   1.015717   2.672943
    23  H    2.720185   3.828128   3.042269   1.357903   3.616323
    24  O    3.871510   3.278122   2.910051   3.323296   2.186261
    25  H    1.711309   1.734454   1.086931   2.640435   3.962318
    26  H    3.428455   3.011040   2.540887   3.196494   2.900255
    27  Cu   4.566577   4.963241   4.296092   2.642526   2.059379
    28  Cl   5.474085   6.451552   5.541720   3.365482   3.840055
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.415115   0.000000
    23  H    3.395681   1.005077   0.000000
    24  O    1.303846   3.549438   4.468471   0.000000
    25  H    2.813757   3.261883   3.749280   2.633652   0.000000
    26  H    1.894210   3.666140   4.465654   0.952421   1.950962
    27  Cu   2.754996   1.984670   2.520914   3.991165   4.819808
    28  Cl   4.451320   3.221320   3.127922   5.461952   5.861331
                   26         27         28
    26  H    0.000000
    27  Cu   4.458933   0.000000
    28  Cl   5.664786   2.305974   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.37D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.665144    0.960309   -1.638812
      2          6           0       -2.862549    0.051241   -0.724274
      3          1           0       -4.597231    1.281562   -1.186153
      4          1           0       -3.934635    0.411652   -2.533516
      5          1           0       -3.093092    1.834357   -1.932786
      6          6           0       -2.486081    0.683131    0.605446
      7          8           0       -1.494829    0.326478    1.228232
      8          8           0       -3.189184    1.656726    1.102344
      9          1           0       -3.957146    1.879260    0.571992
     10          7           0       -1.600244   -0.417863   -1.328699
     11          1           0       -3.463583   -0.822591   -0.486249
     12          1           0       -1.588387   -1.416843   -1.156927
     13          1           0       -1.629073   -0.367905   -2.333366
     14          1           0        2.217521    1.306834   -1.470221
     15          6           0        2.544095    0.493532   -0.885491
     16          1           0        3.966861   -0.589321   -2.151605
     17          1           0        4.195849    1.184779   -2.092646
     18          6           0        3.941642    0.298901   -1.532137
     19          1           0        2.412470   -1.086604   -0.731261
     20          8           0        1.382845    0.949921    1.117710
     21          6           0        2.428100    1.042260    0.502669
     22          7           0        1.579331   -0.601067   -1.050344
     23          1           0        1.434359   -1.422336   -1.611307
     24          8           0        3.508649    1.460221    1.100780
     25          1           0        4.745911    0.146107   -0.817138
     26          1           0        4.275328    0.929592    0.906508
     27         29           0        0.056592   -0.325066    0.192236
     28         17           0       -0.208245   -2.531301    0.808599
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7768408      0.3158895      0.2939365
 Leave Link  202 at Wed Jul 14 19:06:03 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.6069143304 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2154
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.27D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     126
 GePol: Fraction of low-weight points (<1% of avg)   =       5.85%
 GePol: Cavity surface area                          =    291.916 Ang**2
 GePol: Cavity volume                                =    301.442 Ang**3
 Leave Link  301 at Wed Jul 14 19:06:03 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.76D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.02D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 19:06:03 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 19:06:03 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.987177   -0.159285    0.004156   -0.009668 Ang= -18.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.94512005338    
 Leave Link  401 at Wed Jul 14 19:06:16 2021, MaxMem=  4294967296 cpu:       177.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13919148.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.00D-15 for   2150.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.09D-15 for    915    354.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.44D-15 for   2150.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.22D-09 for   1692   1688.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    341.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.52D-15 for   2145    850.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    969.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.65D-16 for    802     17.
 E= -2747.33409921140    
 DIIS: error= 1.32D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.33409921140     IErMin= 1 ErrMin= 1.32D-02
 ErrMax= 1.32D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-01 BMatP= 5.98D-01
 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.03D-01 MaxDP=1.68D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.87D-02    CP:  2.07D+00
 E= -2745.04540836989     Delta-E=        2.288690841510 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.44D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.33409921140     IErMin= 1 ErrMin= 1.32D-02
 ErrMax= 6.44D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 5.98D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D+00 0.249D-01
 Coeff:      0.975D+00 0.249D-01
 Gap=     0.148 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.61D-01 MaxDP=2.55D+01 DE= 2.29D+00 OVMax= 5.39D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-02    CP:  1.03D+00  1.16D-01
 E= -2747.44744928907     Delta-E=       -2.402040919186 Rises=F Damp=F
 DIIS: error= 4.53D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.44744928907     IErMin= 3 ErrMin= 4.53D-03
 ErrMax= 4.53D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-02 BMatP= 5.98D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-01 0.439D-01 0.972D+00
 Coeff:     -0.157D-01 0.439D-01 0.972D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.63D-03 MaxDP=4.38D-01 DE=-2.40D+00 OVMax= 1.85D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.50D-03    CP:  1.06D+00  1.31D-01  9.05D-01
 E= -2747.45670777955     Delta-E=       -0.009258490480 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.45670777955     IErMin= 4 ErrMin= 1.19D-03
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-03 BMatP= 6.67D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-01 0.994D-02 0.271D+00 0.743D+00
 Coeff:     -0.242D-01 0.994D-02 0.271D+00 0.743D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.46D-04 MaxDP=8.44D-02 DE=-9.26D-03 OVMax= 1.09D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.27D-04    CP:  1.05D+00  1.36D-01  9.03D-01  8.97D-01
 E= -2747.45762176126     Delta-E=       -0.000913981703 Rises=F Damp=F
 DIIS: error= 1.01D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.45762176126     IErMin= 5 ErrMin= 1.01D-03
 ErrMax= 1.01D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-03 BMatP= 6.48D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.820D-02-0.122D-02 0.341D-01 0.384D+00 0.592D+00
 Coeff:     -0.820D-02-0.122D-02 0.341D-01 0.384D+00 0.592D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.58D-04 MaxDP=2.15D-02 DE=-9.14D-04 OVMax= 5.64D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.90D-04    CP:  1.05D+00  1.34D-01  9.05D-01  9.30D-01  8.50D-01
 E= -2747.45810281272     Delta-E=       -0.000481051469 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.45810281272     IErMin= 6 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-04 BMatP= 2.55D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-02-0.124D-02 0.109D-01 0.681D-01 0.180D+00 0.745D+00
 Coeff:     -0.268D-02-0.124D-02 0.109D-01 0.681D-01 0.180D+00 0.745D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=1.34D-02 DE=-4.81D-04 OVMax= 1.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.98D-05    CP:  1.05D+00  1.33D-01  9.11D-01  9.07D-01  8.43D-01
                    CP:  8.40D-01
 E= -2747.45814432748     Delta-E=       -0.000041514760 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.45814432748     IErMin= 7 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-05 BMatP= 1.51D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-03-0.202D-03 0.323D-02-0.499D-01-0.607D-01 0.229D+00
 Coeff-Com:  0.879D+00
 Coeff:     -0.210D-03-0.202D-03 0.323D-02-0.499D-01-0.607D-01 0.229D+00
 Coeff:      0.879D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=2.24D-02 DE=-4.15D-05 OVMax= 1.56D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.59D-05    CP:  1.05D+00  1.33D-01  9.18D-01  8.97D-01  8.15D-01
                    CP:  8.32D-01  1.35D+00
 E= -2747.45816054269     Delta-E=       -0.000016215202 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.45816054269     IErMin= 8 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-06 BMatP= 2.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-03 0.420D-04-0.148D-02-0.174D-01-0.318D-01-0.322D-01
 Coeff-Com:  0.223D+00 0.859D+00
 Coeff:      0.286D-03 0.420D-04-0.148D-02-0.174D-01-0.318D-01-0.322D-01
 Coeff:      0.223D+00 0.859D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.88D-05 MaxDP=4.91D-03 DE=-1.62D-05 OVMax= 1.16D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  1.05D+00  1.33D-01  9.18D-01  8.95D-01  8.16D-01
                    CP:  8.48D-01  1.41D+00  1.19D+00
 E= -2747.45816808642     Delta-E=       -0.000007543736 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.45816808642     IErMin= 9 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.63D-06 BMatP= 6.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03 0.365D-04-0.103D-02 0.762D-02 0.675D-02-0.640D-01
 Coeff-Com: -0.157D+00 0.156D+00 0.105D+01
 Coeff:      0.135D-03 0.365D-04-0.103D-02 0.762D-02 0.675D-02-0.640D-01
 Coeff:     -0.157D+00 0.156D+00 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.08D-05 MaxDP=6.11D-03 DE=-7.54D-06 OVMax= 1.32D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.91D-05    CP:  1.05D+00  1.33D-01  9.19D-01  8.97D-01  7.98D-01
                    CP:  8.66D-01  1.44D+00  1.59D+00  1.78D+00
 E= -2747.45817540406     Delta-E=       -0.000007317639 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.45817540406     IErMin=10 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-06 BMatP= 3.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03-0.279D-04 0.200D-02 0.675D-02 0.130D-01 0.231D-01
 Coeff-Com: -0.109D+00-0.631D+00-0.121D+00 0.182D+01
 Coeff:     -0.161D-03-0.279D-04 0.200D-02 0.675D-02 0.130D-01 0.231D-01
 Coeff:     -0.109D+00-0.631D+00-0.121D+00 0.182D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.83D-05 MaxDP=1.18D-02 DE=-7.32D-06 OVMax= 2.53D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.05D+00  1.33D-01  9.22D-01  8.96D-01  7.63D-01
                    CP:  9.02D-01  1.52D+00  2.30D+00  3.00D+00  2.85D+00
 E= -2747.45818674446     Delta-E=       -0.000011340396 Rises=F Damp=F
 DIIS: error= 7.64D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.45818674446     IErMin=11 ErrMin= 7.64D-05
 ErrMax= 7.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-06 BMatP= 2.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-03-0.746D-04 0.161D-03-0.986D-03 0.547D-02 0.789D-01
 Coeff-Com:  0.981D-01-0.381D+00-0.107D+01 0.706D+00 0.157D+01
 Coeff:     -0.177D-03-0.746D-04 0.161D-03-0.986D-03 0.547D-02 0.789D-01
 Coeff:      0.981D-01-0.381D+00-0.107D+01 0.706D+00 0.157D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.97D-05 MaxDP=1.39D-02 DE=-1.13D-05 OVMax= 3.32D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.85D-05    CP:  1.05D+00  1.33D-01  9.24D-01  8.97D-01  7.28D-01
                    CP:  9.54D-01  1.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.45819706054     Delta-E=       -0.000010316082 Rises=F Damp=F
 DIIS: error= 4.43D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.45819706054     IErMin=12 ErrMin= 4.43D-05
 ErrMax= 4.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.38D-07 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05-0.179D-04-0.208D-02-0.423D-02-0.272D-02 0.409D-01
 Coeff-Com:  0.132D+00 0.190D+00-0.593D+00-0.762D+00 0.852D+00 0.115D+01
 Coeff:      0.299D-05-0.179D-04-0.208D-02-0.423D-02-0.272D-02 0.409D-01
 Coeff:      0.132D+00 0.190D+00-0.593D+00-0.762D+00 0.852D+00 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.64D-05 MaxDP=1.05D-02 DE=-1.03D-05 OVMax= 2.84D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.90D-05    CP:  1.05D+00  1.33D-01  9.26D-01  8.99D-01  6.98D-01
                    CP:  1.01D+00  1.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00
 E= -2747.45820141668     Delta-E=       -0.000004356144 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.45820141668     IErMin=13 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-07 BMatP= 8.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.702D-04 0.109D-04-0.149D-02-0.697D-03-0.829D-03-0.512D-02
 Coeff-Com:  0.225D-01 0.211D+00 0.768D-01-0.552D+00-0.159D+00 0.509D+00
 Coeff-Com:  0.900D+00
 Coeff:      0.702D-04 0.109D-04-0.149D-02-0.697D-03-0.829D-03-0.512D-02
 Coeff:      0.225D-01 0.211D+00 0.768D-01-0.552D+00-0.159D+00 0.509D+00
 Coeff:      0.900D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=3.84D-03 DE=-4.36D-06 OVMax= 1.22D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.51D-06    CP:  1.05D+00  1.33D-01  9.27D-01  9.02D-01  6.87D-01
                    CP:  1.03D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00  1.38D+00
 E= -2747.45820201938     Delta-E=       -0.000000602695 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.45820201938     IErMin=14 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-08 BMatP= 2.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.110D-05 0.861D-04 0.565D-03 0.918D-03-0.386D-02
 Coeff-Com: -0.190D-01-0.301D-01 0.743D-01 0.125D+00-0.147D+00-0.164D+00
 Coeff-Com:  0.921D-01 0.107D+01
 Coeff:      0.121D-04 0.110D-05 0.861D-04 0.565D-03 0.918D-03-0.386D-02
 Coeff:     -0.190D-01-0.301D-01 0.743D-01 0.125D+00-0.147D+00-0.164D+00
 Coeff:      0.921D-01 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.09D-06 MaxDP=8.02D-04 DE=-6.03D-07 OVMax= 3.28D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.19D-06    CP:  1.05D+00  1.33D-01  9.27D-01  9.02D-01  6.88D-01
                    CP:  1.04D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00  1.47D+00  1.59D+00
 E= -2747.45820208585     Delta-E=       -0.000000066477 Rises=F Damp=F
 DIIS: error= 4.45D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.45820208585     IErMin=15 ErrMin= 4.45D-06
 ErrMax= 4.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-08 BMatP= 3.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.918D-05-0.326D-06 0.359D-03 0.263D-03 0.422D-03 0.363D-03
 Coeff-Com: -0.115D-01-0.608D-01 0.189D-02 0.178D+00-0.154D-01-0.176D+00
 Coeff-Com: -0.164D+00 0.408D+00 0.839D+00
 Coeff:     -0.918D-05-0.326D-06 0.359D-03 0.263D-03 0.422D-03 0.363D-03
 Coeff:     -0.115D-01-0.608D-01 0.189D-02 0.178D+00-0.154D-01-0.176D+00
 Coeff:     -0.164D+00 0.408D+00 0.839D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=3.52D-04 DE=-6.65D-08 OVMax= 1.29D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.27D-07    CP:  1.05D+00  1.33D-01  9.27D-01  9.03D-01  6.89D-01
                    CP:  1.04D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.50D+00  1.97D+00  1.51D+00
 E= -2747.45820211203     Delta-E=       -0.000000026180 Rises=F Damp=F
 DIIS: error= 4.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.45820211203     IErMin=16 ErrMin= 4.04D-06
 ErrMax= 4.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.47D-09 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-05-0.117D-05-0.430D-05-0.108D-03-0.186D-03 0.177D-02
 Coeff-Com:  0.461D-02-0.477D-04-0.271D-01-0.142D-01 0.490D-01 0.318D-01
 Coeff-Com: -0.554D-01-0.318D+00 0.947D-01 0.123D+01
 Coeff:     -0.580D-05-0.117D-05-0.430D-05-0.108D-03-0.186D-03 0.177D-02
 Coeff:      0.461D-02-0.477D-04-0.271D-01-0.142D-01 0.490D-01 0.318D-01
 Coeff:     -0.554D-01-0.318D+00 0.947D-01 0.123D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.76D-06 MaxDP=3.79D-04 DE=-2.62D-08 OVMax= 1.05D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.82D-07    CP:  1.05D+00  1.33D-01  9.27D-01  9.03D-01  6.89D-01
                    CP:  1.05D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00  1.51D+00  2.35D+00  2.01D+00
                    CP:  2.49D+00
 E= -2747.45820213747     Delta-E=       -0.000000025441 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.45820213747     IErMin=17 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-09 BMatP= 9.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-05 0.164D-06-0.289D-03-0.181D-03-0.377D-03-0.346D-03
 Coeff-Com:  0.918D-02 0.482D-01 0.177D-02-0.143D+00 0.470D-02 0.145D+00
 Coeff-Com:  0.147D+00-0.286D+00-0.769D+00-0.236D+00 0.208D+01
 Coeff:      0.785D-05 0.164D-06-0.289D-03-0.181D-03-0.377D-03-0.346D-03
 Coeff:      0.918D-02 0.482D-01 0.177D-02-0.143D+00 0.470D-02 0.145D+00
 Coeff:      0.147D+00-0.286D+00-0.769D+00-0.236D+00 0.208D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.09D-06 MaxDP=5.21D-04 DE=-2.54D-08 OVMax= 1.78D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.05D+00  1.33D-01  9.27D-01  9.03D-01  6.90D-01
                    CP:  1.05D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.79D+00  1.54D+00  2.93D+00  2.89D+00
                    CP:  3.00D+00  2.88D+00
 E= -2747.45820217298     Delta-E=       -0.000000035508 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.45820217298     IErMin=18 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-09 BMatP= 6.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-05 0.485D-06-0.404D-04 0.202D-03 0.260D-03-0.150D-02
 Coeff-Com: -0.305D-02 0.595D-02 0.218D-01-0.771D-02-0.338D-01-0.645D-02
 Coeff-Com:  0.487D-01 0.187D+00-0.160D+00-0.890D+00 0.240D+00 0.160D+01
 Coeff:      0.320D-05 0.485D-06-0.404D-04 0.202D-03 0.260D-03-0.150D-02
 Coeff:     -0.305D-02 0.595D-02 0.218D-01-0.771D-02-0.338D-01-0.645D-02
 Coeff:      0.487D-01 0.187D+00-0.160D+00-0.890D+00 0.240D+00 0.160D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.97D-06 MaxDP=5.89D-04 DE=-3.55D-08 OVMax= 1.77D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.75D-06    CP:  1.05D+00  1.33D-01  9.27D-01  9.03D-01  6.91D-01
                    CP:  1.06D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00
 E= -2747.45820219308     Delta-E=       -0.000000020096 Rises=F Damp=F
 DIIS: error= 9.65D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.45820219308     IErMin=19 ErrMin= 9.65D-07
 ErrMax= 9.65D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.58D-10 BMatP= 2.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-05-0.248D-06 0.127D-03 0.834D-05 0.662D-04 0.396D-03
 Coeff-Com: -0.370D-02-0.211D-01-0.412D-02 0.624D-01-0.324D-03-0.601D-01
 Coeff-Com: -0.603D-01 0.130D+00 0.351D+00 0.747D-01-0.984D+00 0.792D-01
 Coeff-Com:  0.143D+01
 Coeff:     -0.273D-05-0.248D-06 0.127D-03 0.834D-05 0.662D-04 0.396D-03
 Coeff:     -0.370D-02-0.211D-01-0.412D-02 0.624D-01-0.324D-03-0.601D-01
 Coeff:     -0.603D-01 0.130D+00 0.351D+00 0.747D-01-0.984D+00 0.792D-01
 Coeff:      0.143D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=3.95D-04 DE=-2.01D-08 OVMax= 1.06D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.33D-07    CP:  1.05D+00  1.33D-01  9.27D-01  9.03D-01  6.92D-01
                    CP:  1.06D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.84D+00  1.58D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00  1.63D+00
 E= -2747.45820219798     Delta-E=       -0.000000004904 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45820219798     IErMin=20 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-10 BMatP= 8.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.770D-06-0.707D-07 0.190D-04-0.430D-04-0.254D-04 0.474D-03
 Coeff-Com:  0.877D-04-0.423D-02-0.556D-02 0.110D-01 0.595D-02-0.672D-02
 Coeff-Com: -0.157D-01-0.150D-01 0.833D-01 0.175D+00-0.190D+00-0.318D+00
 Coeff-Com:  0.249D+00 0.103D+01
 Coeff:     -0.770D-06-0.707D-07 0.190D-04-0.430D-04-0.254D-04 0.474D-03
 Coeff:      0.877D-04-0.423D-02-0.556D-02 0.110D-01 0.595D-02-0.672D-02
 Coeff:     -0.157D-01-0.150D-01 0.833D-01 0.175D+00-0.190D+00-0.318D+00
 Coeff:      0.249D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.35D-07 MaxDP=8.89D-05 DE=-4.90D-09 OVMax= 2.56D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.45820219848     Delta-E=       -0.000000000500 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45820219848     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-06-0.315D-04-0.107D-04-0.511D-05 0.120D-03 0.105D-02
 Coeff-Com:  0.396D-02-0.117D-02-0.125D-01 0.259D-02 0.136D-01 0.972D-02
 Coeff-Com: -0.447D-01-0.669D-01 0.501D-01 0.214D+00-0.162D+00-0.308D+00
 Coeff-Com:  0.403D+00 0.897D+00
 Coeff:      0.415D-06-0.315D-04-0.107D-04-0.511D-05 0.120D-03 0.105D-02
 Coeff:      0.396D-02-0.117D-02-0.125D-01 0.259D-02 0.136D-01 0.972D-02
 Coeff:     -0.447D-01-0.669D-01 0.501D-01 0.214D+00-0.162D+00-0.308D+00
 Coeff:      0.403D+00 0.897D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.15D-07 MaxDP=2.75D-05 DE=-5.00D-10 OVMax= 9.95D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  1.00D+00
 E= -2747.45820219848     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 8.70D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45820219848     IErMin=20 ErrMin= 8.70D-08
 ErrMax= 8.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-11 BMatP= 6.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-05 0.132D-04 0.122D-04-0.863D-04 0.822D-04 0.921D-03
 Coeff-Com:  0.102D-02-0.273D-02-0.916D-03 0.195D-02 0.363D-02-0.399D-03
 Coeff-Com: -0.235D-01-0.360D-01 0.664D-01 0.572D-01-0.951D-01-0.225D+00
 Coeff-Com:  0.115D+00 0.114D+01
 Coeff:     -0.535D-05 0.132D-04 0.122D-04-0.863D-04 0.822D-04 0.921D-03
 Coeff:      0.102D-02-0.273D-02-0.916D-03 0.195D-02 0.363D-02-0.399D-03
 Coeff:     -0.235D-01-0.360D-01 0.664D-01 0.572D-01-0.951D-01-0.225D+00
 Coeff:      0.115D+00 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.75D-05 DE= 0.00D+00 OVMax= 4.05D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.06D-08    CP:  1.00D+00  1.34D+00
 E= -2747.45820219849     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 6.55D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45820219849     IErMin=20 ErrMin= 6.55D-08
 ErrMax= 6.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05-0.538D-05-0.380D-04-0.332D-04 0.747D-04 0.257D-03
 Coeff-Com: -0.121D-03-0.294D-03-0.233D-03 0.356D-03 0.440D-02 0.283D-02
 Coeff-Com: -0.125D-01-0.184D-01 0.324D-01 0.369D-01-0.890D-01-0.164D+00
 Coeff-Com:  0.586D-01 0.115D+01
 Coeff:     -0.129D-05-0.538D-05-0.380D-04-0.332D-04 0.747D-04 0.257D-03
 Coeff:     -0.121D-03-0.294D-03-0.233D-03 0.356D-03 0.440D-02 0.283D-02
 Coeff:     -0.125D-01-0.184D-01 0.324D-01 0.369D-01-0.890D-01-0.164D+00
 Coeff:      0.586D-01 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.95D-08 MaxDP=7.80D-06 DE=-1.00D-11 OVMax= 2.50D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.00D+00  1.43D+00  1.27D+00
 E= -2747.45820219853     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 5.29D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45820219853     IErMin=20 ErrMin= 5.29D-08
 ErrMax= 5.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-12 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-06 0.609D-05-0.398D-04-0.687D-04-0.116D-03 0.183D-03
 Coeff-Com:  0.193D-03-0.619D-04-0.533D-03-0.386D-03 0.513D-02 0.982D-02
 Coeff-Com: -0.186D-01-0.130D-01 0.285D-01 0.627D-01-0.598D-01-0.370D+00
 Coeff-Com:  0.214D+00 0.114D+01
 Coeff:      0.874D-06 0.609D-05-0.398D-04-0.687D-04-0.116D-03 0.183D-03
 Coeff:      0.193D-03-0.619D-04-0.533D-03-0.386D-03 0.513D-02 0.982D-02
 Coeff:     -0.186D-01-0.130D-01 0.285D-01 0.627D-01-0.598D-01-0.370D+00
 Coeff:      0.214D+00 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.32D-08 MaxDP=4.86D-06 DE=-4.18D-11 OVMax= 2.22D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.00D+00  1.44D+00  1.27D+00  1.87D+00
 E= -2747.45820219851     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 4.60D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45820219853     IErMin=20 ErrMin= 4.60D-08
 ErrMax= 4.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-12 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04 0.255D-04 0.245D-04-0.111D-03-0.936D-04 0.170D-03
 Coeff-Com:  0.242D-03-0.186D-03-0.248D-02-0.822D-03 0.759D-02 0.627D-02
 Coeff-Com: -0.164D-01-0.146D-01 0.505D-01 0.694D-01-0.754D-01-0.510D+00
 Coeff-Com:  0.138D+00 0.135D+01
 Coeff:      0.134D-04 0.255D-04 0.245D-04-0.111D-03-0.936D-04 0.170D-03
 Coeff:      0.242D-03-0.186D-03-0.248D-02-0.822D-03 0.759D-02 0.627D-02
 Coeff:     -0.164D-01-0.146D-01 0.505D-01 0.694D-01-0.754D-01-0.510D+00
 Coeff:      0.138D+00 0.135D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.95D-08 MaxDP=5.22D-06 DE= 2.55D-11 OVMax= 2.43D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.41D+00  1.40D+00  2.76D+00  2.05D+00
 E= -2747.45820219852     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 3.60D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.45820219853     IErMin=20 ErrMin= 3.60D-08
 ErrMax= 3.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.81D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-04 0.459D-04 0.537D-04-0.186D-03-0.709D-04 0.171D-03
 Coeff-Com:  0.315D-03-0.461D-03-0.289D-02-0.363D-02 0.117D-01 0.309D-02
 Coeff-Com: -0.199D-01-0.209D-01 0.484D-01 0.184D+00-0.203D+00-0.598D+00
 Coeff-Com:  0.183D+00 0.142D+01
 Coeff:      0.265D-04 0.459D-04 0.537D-04-0.186D-03-0.709D-04 0.171D-03
 Coeff:      0.315D-03-0.461D-03-0.289D-02-0.363D-02 0.117D-01 0.309D-02
 Coeff:     -0.199D-01-0.209D-01 0.484D-01 0.184D+00-0.203D+00-0.598D+00
 Coeff:      0.183D+00 0.142D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.26D-08 MaxDP=7.05D-06 DE=-7.28D-12 OVMax= 2.50D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.79D-08    CP:  1.00D+00  1.37D+00  1.45D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -2747.45820219859     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45820219859     IErMin=20 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.88D-13 BMatP= 9.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-04 0.125D-04 0.622D-04 0.251D-05-0.140D-03 0.426D-04
 Coeff-Com:  0.142D-02 0.393D-03-0.590D-02-0.281D-02 0.126D-01 0.888D-02
 Coeff-Com: -0.469D-01-0.505D-01 0.111D+00 0.396D+00-0.287D+00-0.115D+01
 Coeff-Com:  0.403D+00 0.161D+01
 Coeff:     -0.487D-04 0.125D-04 0.622D-04 0.251D-05-0.140D-03 0.426D-04
 Coeff:      0.142D-02 0.393D-03-0.590D-02-0.281D-02 0.126D-01 0.888D-02
 Coeff:     -0.469D-01-0.505D-01 0.111D+00 0.396D+00-0.287D+00-0.115D+01
 Coeff:      0.403D+00 0.161D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.21D-08 MaxDP=7.21D-06 DE=-7.09D-11 OVMax= 3.26D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.33D+00  1.50D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  2.68D+00
 E= -2747.45820219853     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45820219859     IErMin=20 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-13 BMatP= 5.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04 0.843D-04-0.653D-04-0.206D-03-0.580D-04 0.132D-02
 Coeff-Com:  0.138D-02-0.251D-02-0.634D-02 0.580D-02 0.134D-01-0.141D-01
 Coeff-Com: -0.471D-01-0.318D-01 0.258D+00 0.182D+00-0.529D+00-0.589D+00
 Coeff-Com:  0.533D+00 0.123D+01
 Coeff:      0.162D-04 0.843D-04-0.653D-04-0.206D-03-0.580D-04 0.132D-02
 Coeff:      0.138D-02-0.251D-02-0.634D-02 0.580D-02 0.134D-01-0.141D-01
 Coeff:     -0.471D-01-0.318D-01 0.258D+00 0.182D+00-0.529D+00-0.589D+00
 Coeff:      0.533D+00 0.123D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.62D-08 MaxDP=4.56D-06 DE= 5.64D-11 OVMax= 2.32D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.33D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00
 E= -2747.45820219848     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 5.84D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.45820219859     IErMin=20 ErrMin= 5.84D-09
 ErrMax= 5.84D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.70D-14 BMatP= 2.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.532D-05 0.538D-05 0.233D-04-0.376D-04-0.250D-03 0.499D-03
 Coeff-Com:  0.211D-02-0.214D-02-0.363D-02 0.406D-02 0.148D-01-0.612D-02
 Coeff-Com: -0.736D-01-0.130D-01 0.244D+00 0.157D+00-0.555D+00-0.290D+00
 Coeff-Com:  0.718D+00 0.803D+00
 Coeff:     -0.532D-05 0.538D-05 0.233D-04-0.376D-04-0.250D-03 0.499D-03
 Coeff:      0.211D-02-0.214D-02-0.363D-02 0.406D-02 0.148D-01-0.612D-02
 Coeff:     -0.736D-01-0.130D-01 0.244D+00 0.157D+00-0.555D+00-0.290D+00
 Coeff:      0.718D+00 0.803D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.93D-06 DE= 5.09D-11 OVMax= 9.88D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.93D-09    CP:  1.00D+00  1.32D+00  1.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00  1.60D+00
 E= -2747.45820219857     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.26D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.45820219859     IErMin=20 ErrMin= 1.26D-09
 ErrMax= 1.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.72D-15 BMatP= 9.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-04 0.378D-04 0.694D-04-0.859D-04-0.214D-03 0.556D-03
 Coeff-Com:  0.764D-03-0.170D-02-0.213D-02 0.767D-02 0.875D-02-0.155D-01
 Coeff-Com: -0.531D-01 0.436D-01 0.129D+00-0.754D-01-0.161D+00 0.340D-01
 Coeff-Com:  0.202D+00 0.883D+00
 Coeff:     -0.223D-04 0.378D-04 0.694D-04-0.859D-04-0.214D-03 0.556D-03
 Coeff:      0.764D-03-0.170D-02-0.213D-02 0.767D-02 0.875D-02-0.155D-01
 Coeff:     -0.531D-01 0.436D-01 0.129D+00-0.754D-01-0.161D+00 0.340D-01
 Coeff:      0.202D+00 0.883D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.91D-09 MaxDP=7.29D-07 DE=-9.00D-11 OVMax= 2.18D-07

 Error on total polarization charges =  0.01472
 SCF Done:  E(UBHandHLYP) =  -2747.45820220     A.U. after   30 cycles
            NFock= 30  Conv=0.39D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739372773431D+03 PE=-9.639974435518D+03 EE= 2.586536545558D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jul 14 19:10:52 2021, MaxMem=  4294967296 cpu:      4343.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13397682D+03


 **** Warning!!: The largest beta MO coefficient is  0.13069373D+03

 Leave Link  801 at Wed Jul 14 19:10:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 19:10:55 2021, MaxMem=  4294967296 cpu:        42.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 19:10:56 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 19:15:23 2021, MaxMem=  4294967296 cpu:      4191.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.18D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.25D+00 5.88D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-01 1.07D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.23D-03 6.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.36D-05 7.32D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.08D-07 5.47D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-09 5.10D-06.
     38 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-11 4.26D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-13 3.25D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.60D-15 6.42D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-16 1.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.43D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 19:32:57 2021, MaxMem=  4294967296 cpu:     16847.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Wed Jul 14 19:33:14 2021, MaxMem=  4294967296 cpu:       238.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 19:33:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 19:36:44 2021, MaxMem=  4294967296 cpu:      3354.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.66067715D-01 2.25133028D+00-4.88917633D+00
 Polarizability= 1.76623042D+02-2.92249653D+00 1.49339881D+02
                -1.17768751D-02 2.13301853D-01 1.43616221D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001647427    0.003694149   -0.000358933
      2        6           0.000531405    0.004442140   -0.000097233
      3        1           0.000204826   -0.001066271    0.000185698
      4        1          -0.000404241    0.000026237    0.000474584
      5        1           0.000631855    0.000292105   -0.000379002
      6        6           0.003479605    0.006330631   -0.001082330
      7        8           0.002149696    0.005092711    0.000172714
      8        8          -0.000481294   -0.007120241    0.001791331
      9        1           0.000555654   -0.000187877   -0.000019390
     10        7          -0.009139561   -0.018393086   -0.001922505
     11        1           0.004414716   -0.003660134   -0.000594111
     12        1          -0.002280121    0.003762314   -0.000139245
     13        1           0.006687872    0.007896676    0.000163895
     14        1           0.024902727    0.009118525    0.018661169
     15        6           0.014942524    0.070963490    0.040968287
     16        1           0.002538687    0.002991462    0.006546492
     17        1          -0.002906141    0.002089435    0.003298756
     18        6          -0.003335727   -0.013706314   -0.018321881
     19        1          -0.017296836   -0.058690638   -0.015048090
     20        8           0.012945443    0.009570603    0.006754879
     21        6          -0.034678590   -0.027570666   -0.018243320
     22        7          -0.013630186   -0.029578958   -0.067289014
     23        1           0.004259573    0.037025582    0.042352412
     24        8           0.020147594   -0.003750171   -0.000998389
     25        1           0.000187254   -0.002455093   -0.000951388
     26        1          -0.004904653    0.011830075   -0.000023425
     27       29          -0.002184980   -0.004399030    0.005756996
     28       17          -0.005689674   -0.004547655   -0.001658957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.070963490 RMS     0.017394232
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 19:36:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.031585178 RMS     0.006244912
 Search for a local minimum.
 Step number   7 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62449D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.61D-02 DEPred=-9.71D-02 R= 9.90D-01
 TightC=F SS=  1.41D+00  RLast= 1.16D+00 DXNew= 1.4270D+00 3.4838D+00
 Trust test= 9.90D-01 RLast= 1.16D+00 DXMaxT set to 1.43D+00
 ITU=  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00886  -0.00498  -0.00174   0.00014   0.00121
     Eigenvalues ---    0.00185   0.00309   0.00334   0.00573   0.00884
     Eigenvalues ---    0.01167   0.01396   0.02168   0.02886   0.03329
     Eigenvalues ---    0.03733   0.03801   0.03881   0.03909   0.04018
     Eigenvalues ---    0.04377   0.04771   0.04817   0.04912   0.04982
     Eigenvalues ---    0.05273   0.05782   0.05927   0.06233   0.06656
     Eigenvalues ---    0.06734   0.07218   0.07838   0.09551   0.11555
     Eigenvalues ---    0.12546   0.13025   0.13084   0.13661   0.14748
     Eigenvalues ---    0.15240   0.15662   0.16285   0.17184   0.17276
     Eigenvalues ---    0.17598   0.18103   0.20038   0.21094   0.21211
     Eigenvalues ---    0.22007   0.22517   0.24711   0.25521   0.29019
     Eigenvalues ---    0.29506   0.31639   0.35391   0.35622   0.35885
     Eigenvalues ---    0.36324   0.36379   0.36910   0.37080   0.37531
     Eigenvalues ---    0.38021   0.38311   0.40725   0.42939   0.45846
     Eigenvalues ---    0.49065   0.51017   0.51979   0.56201   0.58965
     Eigenvalues ---    0.83344   0.83953   1.19005
 Eigenvalue     1 is  -8.86D-03 should be greater than     0.000000 Eigenvector:
                          D53       D51       D55       D40       D68
   1                    0.39679   0.38896   0.38753  -0.29179  -0.26903
                          A41       D69       D41       A36       D42
   1                    0.25231  -0.24719  -0.23667   0.22684  -0.22389
 Eigenvalue     2 is  -4.98D-03 should be greater than     0.000000 Eigenvector:
                          D11       D10       D15       D14       D13
   1                    0.33491   0.33071   0.31072   0.30651   0.29809
                          D12       D27       D16       D17       D20
   1                    0.29389  -0.22213  -0.21422  -0.20516  -0.19253
 Eigenvalue     3 is  -1.74D-03 should be greater than     0.000000 Eigenvector:
                          D39       D37       D30       D33       D28
   1                    0.29779   0.29598   0.28988   0.28816   0.28807
                          D36       D31       D34       D38       D29
   1                    0.28656   0.28635   0.28475   0.28412   0.27621
 RFO step:  Lambda=-7.07642139D-02 EMin=-8.86431344D-03
 Quartic linear search produced a step of  1.15753.
 Iteration  1 RMS(Cart)=  0.24965092 RMS(Int)=  0.10768910
 Iteration  2 RMS(Cart)=  0.17169680 RMS(Int)=  0.05309019
 Iteration  3 RMS(Cart)=  0.03276823 RMS(Int)=  0.03957808
 Iteration  4 RMS(Cart)=  0.00673516 RMS(Int)=  0.03900090
 Iteration  5 RMS(Cart)=  0.00086947 RMS(Int)=  0.03899333
 Iteration  6 RMS(Cart)=  0.00013562 RMS(Int)=  0.03899316
 Iteration  7 RMS(Cart)=  0.00002017 RMS(Int)=  0.03899316
 Iteration  8 RMS(Cart)=  0.00000320 RMS(Int)=  0.03899316
 Iteration  9 RMS(Cart)=  0.00000049 RMS(Int)=  0.03899316
 ITry= 1 IFail=0 DXMaxC= 1.81D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87023   0.00035   0.00570   0.00083   0.00653   2.87676
    R2        2.05006   0.00086   0.00650  -0.00632   0.00019   2.05025
    R3        2.04767   0.00063   0.01080  -0.00834   0.00245   2.05012
    R4        2.05070   0.00058   0.00762  -0.00762   0.00000   2.05070
    R5        2.87162  -0.00202   0.00165  -0.00822  -0.00657   2.86505
    R6        2.78938   0.00003  -0.01626  -0.00059  -0.01685   2.77253
    R7        2.05405   0.00132   0.01386  -0.00643   0.00742   2.06148
    R8        2.31261  -0.00066  -0.00300  -0.00067  -0.00367   2.30895
    R9        2.45602   0.00146   0.01870  -0.01530   0.00340   2.45943
   R10        3.73416   0.00253   0.05050   0.01988   0.07038   3.80454
   R11        1.81311   0.00017   0.00247  -0.00202   0.00044   1.81356
   R12        1.91563  -0.00045  -0.00400   0.00213  -0.00187   1.91376
   R13        1.90167   0.00306   0.03484  -0.02915   0.00568   1.90736
   R14        1.99097   0.03081   0.19597  -0.16503   0.03094   2.02191
   R15        2.93314  -0.00304  -0.04652   0.00387  -0.04265   2.89049
   R16        3.01051   0.03159   0.49476   0.12065   0.64741   3.65792
   R17        2.82926   0.00837   0.05647  -0.03154   0.02556   2.85482
   R18        2.77480   0.00517  -0.06795  -0.02810  -0.17231   2.60250
   R19        2.04695   0.00024   0.00904  -0.00867   0.00037   2.04731
   R20        2.03843   0.00120   0.01515  -0.00807   0.00708   2.04551
   R21        2.05400   0.00096   0.00894  -0.00421   0.00473   2.05874
   R22        1.91943   0.00632   0.11598  -0.13196  -0.08311   1.83631
   R23        2.56606   0.00443   0.09642  -0.01079   0.20928   2.77534
   R24        2.29845   0.00026   0.02725  -0.01875  -0.00963   2.28882
   R25        3.89166   0.00164  -0.00302   0.03325   0.01317   3.90483
   R26        2.46391   0.00575   0.05136  -0.04980   0.00156   2.46547
   R27        1.89932   0.00616   0.06492  -0.05635  -0.04122   1.85810
   R28        3.75048   0.00362   0.04467  -0.00931   0.05125   3.80173
   R29        1.79981   0.00807   0.06222  -0.05046   0.01176   1.81157
   R30        4.35766   0.00733   0.09986   0.00624   0.10609   4.46375
    A1        1.96060  -0.00077   0.00943  -0.00121   0.00816   1.96877
    A2        1.90237   0.00010  -0.00227   0.00783   0.00553   1.90790
    A3        1.94618   0.00008  -0.00978  -0.00662  -0.01640   1.92978
    A4        1.85541   0.00012   0.00140   0.00201   0.00333   1.85873
    A5        1.90439   0.00031  -0.00559  -0.00855  -0.01419   1.89020
    A6        1.89152   0.00019   0.00745   0.00743   0.01491   1.90642
    A7        1.99206  -0.00079  -0.00413  -0.01175  -0.01556   1.97650
    A8        1.97746   0.00049  -0.03860   0.01569  -0.02278   1.95468
    A9        1.89740   0.00024   0.01292   0.00461   0.01759   1.91499
   A10        1.85314  -0.00053   0.04013  -0.02048   0.01936   1.87249
   A11        1.85424   0.00018  -0.01740   0.01273  -0.00486   1.84938
   A12        1.88289   0.00044   0.00859  -0.00062   0.00809   1.89097
   A13        2.12327  -0.00276   0.00749  -0.01383  -0.00643   2.11685
   A14        2.10834   0.00045  -0.00728  -0.00319  -0.01055   2.09779
   A15        2.05098   0.00232   0.00058   0.01689   0.01739   2.06837
   A16        2.05468  -0.00076   0.02654  -0.08294  -0.05640   1.99828
   A17        1.97732   0.00098   0.01909  -0.01701   0.00208   1.97940
   A18        1.82741   0.00863   0.12659  -0.04503   0.08225   1.90966
   A19        1.94823  -0.00244  -0.06348   0.03921  -0.02358   1.92464
   A20        1.79100   0.00097   0.01650   0.02001   0.03798   1.82898
   A21        1.71598   0.00261   0.02791   0.02221   0.05013   1.76610
   A22        2.48781   0.00261   0.13179   0.00990   0.03074   2.51855
   A23        1.77996   0.00330   0.03429   0.02058   0.03963   1.81959
   A24        1.88545   0.00271   0.04394   0.02574   0.14112   2.02657
   A25        1.56115   0.00413   0.06726   0.07051   0.14408   1.70523
   A26        2.09670  -0.00224  -0.02992   0.00309  -0.02670   2.06999
   A27        2.03906   0.00098  -0.01083  -0.01147  -0.09399   1.94508
   A28        1.84145  -0.00953  -0.19779  -0.09790  -0.22495   1.61651
   A29        1.90329  -0.00486  -0.03002  -0.03948  -0.06189   1.84140
   A30        1.94125  -0.00284  -0.01898  -0.00983  -0.02862   1.91264
   A31        1.90254   0.00296   0.04406  -0.00885   0.03519   1.93772
   A32        1.99305  -0.00204  -0.02432   0.02693   0.00239   1.99544
   A33        1.95064  -0.00291  -0.04495  -0.00183  -0.04639   1.90425
   A34        1.81697   0.00363   0.03460  -0.00800   0.02658   1.84355
   A35        1.85760   0.00116   0.00645   0.00253   0.00860   1.86619
   A36        1.81523  -0.01438  -0.33814  -0.20144  -0.51851   1.29672
   A37        1.95326   0.00271   0.00698   0.01343  -0.00809   1.94517
   A38        2.10320  -0.00128  -0.00752   0.00355  -0.00208   2.10112
   A39        2.06986   0.00519   0.06109  -0.02317   0.03400   2.10386
   A40        2.09969  -0.00264  -0.03852   0.02183  -0.02266   2.07702
   A41        2.44426  -0.00744   0.00697  -0.22502  -0.28581   2.15845
   A42        1.90726   0.00174   0.03243   0.03609   0.03714   1.94440
   A43        2.09339  -0.00803  -0.25607  -0.07239  -0.46717   1.62622
   A44        1.93093   0.00518  -0.03235   0.17512   0.08170   2.01263
   A45        1.97681   0.00183   0.01701  -0.00710   0.00990   1.98672
   A46        1.63672  -0.00551  -0.05580   0.01193  -0.04736   1.58936
   A47        1.65606   0.00465   0.02935   0.00578   0.03799   1.69404
   A48        1.44380  -0.00150  -0.02287  -0.04885  -0.06238   1.38142
   A49        2.14859   0.00338   0.06896  -0.03158   0.02549   2.17408
   A50        1.69352   0.00023  -0.04086   0.02566  -0.00940   1.68412
   A51        3.08052  -0.00701  -0.07866  -0.03692  -0.10974   2.97078
   A52        3.35115   0.00149  -0.05405   0.01173  -0.03896   3.31218
    D1       -1.03521  -0.00054   0.05292   0.01114   0.06427  -0.97094
    D2        3.12402   0.00039   0.03259   0.03547   0.06791  -3.09126
    D3        1.03095  -0.00064   0.03735   0.02304   0.06036   1.09131
    D4       -3.08680  -0.00029   0.04699   0.00434   0.05150  -3.03530
    D5        1.07243   0.00064   0.02666   0.02868   0.05514   1.12757
    D6       -1.02065  -0.00039   0.03141   0.01624   0.04759  -0.97305
    D7        1.10887  -0.00064   0.04531  -0.00585   0.03968   1.14854
    D8       -1.01510   0.00029   0.02498   0.01849   0.04332  -0.97178
    D9       -3.10817  -0.00074   0.02973   0.00605   0.03577  -3.07239
   D10       -2.67642   0.00444   0.19377   0.17695   0.37087  -2.30555
   D11        0.42730   0.00466   0.21445   0.17319   0.38770   0.81500
   D12       -0.48530   0.00414   0.17184   0.17370   0.34562  -0.13969
   D13        2.61842   0.00436   0.19253   0.16994   0.36245   2.98087
   D14        1.51618   0.00448   0.19209   0.16947   0.36147   1.87765
   D15       -1.66329   0.00471   0.21278   0.16571   0.37831  -1.28498
   D16       -2.30870   0.00026  -0.11676  -0.06373  -0.18029  -2.48899
   D17       -0.38359   0.00483  -0.05461  -0.04726  -0.10248  -0.48607
   D18        1.77447   0.00132  -0.11615  -0.04402  -0.15938   1.61509
   D19       -2.58361   0.00590  -0.05399  -0.02755  -0.08157  -2.66517
   D20       -0.20737   0.00116  -0.11878  -0.04853  -0.16708  -0.37445
   D21        1.71774   0.00574  -0.05662  -0.03206  -0.08927   1.62847
   D22        0.54197  -0.00151   0.00861  -0.02747  -0.01875   0.52322
   D23       -2.56294  -0.00169  -0.01117  -0.02344  -0.03473  -2.59767
   D24        0.04910   0.00003   0.02094   0.02174   0.04265   0.09176
   D25       -3.12884   0.00014   0.04102   0.01750   0.05854  -3.07030
   D26        2.22752  -0.00609  -0.25966  -0.05508  -0.30778   1.91974
   D27       -1.89650  -0.00284  -0.19318  -0.08452  -0.28467  -2.18116
   D28       -1.86837   0.00117  -0.00674   0.06333   0.05581  -1.81256
   D29        0.29017  -0.00236  -0.04521   0.04824   0.00202   0.29218
   D30        2.36478  -0.00011  -0.02126   0.06250   0.04045   2.40523
   D31        0.63114   0.00528   0.14074   0.09378   0.16656   0.79770
   D32        2.78968   0.00174   0.10227   0.07869   0.11277   2.90245
   D33       -1.41889   0.00399   0.12622   0.09295   0.15120  -1.26769
   D34        2.51036  -0.00376  -0.05707   0.02257  -0.01525   2.49510
   D35       -1.61429  -0.00729  -0.09554   0.00748  -0.06905  -1.68333
   D36        0.46032  -0.00504  -0.07159   0.02174  -0.03062   0.42971
   D37        0.14078   0.00642   0.05843   0.10330   0.21155   0.35233
   D38        2.29932   0.00288   0.01996   0.08821   0.15776   2.45708
   D39       -1.90925   0.00513   0.04391   0.10247   0.19619  -1.71306
   D40       -0.14170   0.02020   0.37683   0.40736   0.69404   0.55234
   D41       -1.93974   0.00956   0.23439   0.27309   0.36991  -1.56982
   D42        2.22778   0.01209   0.27646   0.26274   0.40295   2.63074
   D43        1.53219  -0.00308   0.01895  -0.01133   0.02371   1.55590
   D44       -1.76368   0.00602   0.10196   0.00674   0.12509  -1.63859
   D45       -2.88157   0.00143   0.06514   0.03093   0.10042  -2.78115
   D46        0.10575   0.01053   0.14815   0.04900   0.20180   0.30755
   D47       -1.16074  -0.00038   0.00220   0.05605   0.12910  -1.03164
   D48        1.82657   0.00872   0.08521   0.07412   0.23048   2.05705
   D49       -0.45888  -0.00581  -0.03570  -0.03478  -0.12855  -0.58744
   D50        2.52844   0.00329   0.04730  -0.01671  -0.02718   2.50126
   D51        1.63482  -0.01371  -0.22264  -0.37407  -0.48349   1.15133
   D52       -1.45930   0.00304  -0.00202   0.06732   0.09053  -1.36877
   D53       -0.27770  -0.01922  -0.27962  -0.41233  -0.58046  -0.85816
   D54        2.91137  -0.00246  -0.05899   0.02906  -0.00644   2.90493
   D55       -2.72703  -0.01087  -0.17518  -0.35637  -0.39996  -3.12699
   D56        0.46204   0.00589   0.04545   0.08502   0.17406   0.63610
   D57        0.20176   0.00364   0.01200  -0.01780   0.02090   0.22266
   D58       -2.78292  -0.00631  -0.08558  -0.03217  -0.08392  -2.86684
   D59       -2.86367   0.00174  -0.04691   0.06440   0.01242  -2.85124
   D60        0.06837   0.00026   0.00714   0.05268   0.05139   0.11976
   D61        1.70328  -0.00073  -0.05883   0.05458  -0.00496   1.69832
   D62       -0.64475   0.00356   0.01154   0.10674   0.11918  -0.52557
   D63        2.34289   0.01276   0.09875   0.12311   0.22096   2.56385
   D64       -0.30436  -0.00442  -0.03956  -0.07790  -0.14841  -0.45277
   D65       -2.44445  -0.00771  -0.10932  -0.04098  -0.17301  -2.61746
   D66        1.20151   0.01119   0.30207   0.05815   0.31268   1.51419
   D67       -0.93858   0.00789   0.23231   0.09507   0.28808  -0.65050
   D68        2.86981   0.00743   0.11370   0.23570   0.38478  -3.02860
   D69        0.72972   0.00413   0.04394   0.27262   0.36018   1.08989
         Item               Value     Threshold  Converged?
 Maximum Force            0.031585     0.000450     NO 
 RMS     Force            0.006245     0.000300     NO 
 Maximum Displacement     1.807472     0.001800     NO 
 RMS     Displacement     0.413613     0.001200     NO 
 Predicted change in Energy=-1.186754D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 19:36:50 2021, MaxMem=  4294967296 cpu:        89.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.318865    1.853750    2.102605
      2          6           0       -4.091268    0.787603    1.338293
      3          1           0       -2.325193    1.527413    2.391091
      4          1           0       -3.845079    2.088342    3.021857
      5          1           0       -3.221747    2.755222    1.506334
      6          6           0       -3.360659    0.285691    0.108288
      7          8           0       -3.925283    0.192714   -0.971274
      8          8           0       -2.101356   -0.034935    0.180321
      9          1           0       -1.747954    0.005529    1.071657
     10          7           0       -5.405068    1.270227    0.898336
     11          1           0       -4.241731   -0.085384    1.974916
     12          1           0       -6.081982    0.520896    0.975104
     13          1           0       -5.741918    1.986929    1.524130
     14          1           0       -5.174959    4.741332   -1.218647
     15          6           0       -5.752196    4.238162   -1.965912
     16          1           0       -7.626317    5.285093   -2.092358
     17          1           0       -6.217889    6.342659   -2.197138
     18          6           0       -6.622710    5.382053   -2.488732
     19          1           0       -7.004581    2.795568   -2.277905
     20          8           0       -4.281205    2.525911   -2.676268
     21          6           0       -4.720121    3.634494   -2.889295
     22          7           0       -6.519063    3.180777   -1.529470
     23          1           0       -7.283710    3.277349   -0.918900
     24          8           0       -4.332436    4.273680   -3.958548
     25          1           0       -6.735634    5.401127   -3.572132
     26          1           0       -5.006318    4.841435   -4.336085
     27         29           0       -5.404338    1.528304   -1.257416
     28         17           0       -7.110370   -0.029030   -1.751132
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522317   0.000000
     3  H    1.084944   2.185114   0.000000
     4  H    1.084877   2.141710   1.738551   0.000000
     5  H    1.085183   2.157737   1.759010   1.769203   0.000000
     6  C    2.537293   1.516119   2.797365   3.460216   2.841199
     7  O    3.546197   2.390720   3.955654   4.420965   3.633174
     8  O    2.957133   2.444835   2.716346   3.952619   3.286117
     9  H    2.635629   2.484725   2.095290   3.541091   3.149892
    10  N    2.478509   1.467160   3.432213   2.759026   2.709569
    11  H    2.151332   1.090887   2.539179   2.445098   3.054338
    12  H    3.268420   2.041073   4.139028   3.413184   3.668155
    13  H    2.494705   2.048795   3.554825   2.418981   2.634740
    14  H    4.776392   4.831594   5.610761   5.175791   3.896818
    15  C    5.306538   5.057945   6.170574   5.756445   4.545193
    16  H    6.922858   6.670334   7.894516   7.118439   6.225036
    17  H    6.858748   6.919569   7.706589   7.139142   5.963412
    18  C    6.666685   6.493327   7.559072   6.995024   5.867482
    19  H    5.801758   5.059269   6.730855   6.210484   5.350882
    20  O    4.920927   4.378869   5.522780   5.731518   4.320786
    21  C    5.482119   5.135440   6.169112   6.172358   4.726500
    22  N    5.019386   4.454833   5.974358   5.390565   4.502166
    23  H    5.184218   4.635239   6.213308   5.363533   4.759613
    24  O    6.604617   6.345662   7.203396   7.330708   5.779644
    25  H    7.514042   7.238063   8.367656   7.925310   6.718559
    26  H    7.295922   7.033451   7.964048   7.941492   6.455295
    27  Cu   3.967978   3.001749   4.774173   4.588802   3.729255
    28  Cl   5.724654   4.396182   6.517548   6.158475   5.786583
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221843   0.000000
     8  O    1.301473   2.169033   0.000000
     9  H    1.899313   2.991549   0.959693   0.000000
    10  N    2.402727   2.616532   3.624018   3.873498   0.000000
    11  H    2.097209   2.976158   2.793622   2.653878   2.085679
    12  H    2.865709   2.923600   4.097073   4.365630   1.012720
    13  H    3.251032   3.570211   4.375779   4.481342   1.009330
    14  H    4.990509   4.723643   5.849519   6.278350   4.072240
    15  C    5.063970   4.548908   6.016170   6.570842   4.139209
    16  H    6.930563   6.394279   7.999560   8.511166   5.476984
    17  H    7.082769   6.676871   7.954361   8.415733   5.997684
    18  C    6.584710   6.042188   7.543888   8.083727   5.464613
    19  H    5.027084   4.238421   6.172215   6.829057   3.869576
    20  O    3.690494   2.911613   4.412456   5.178477   3.951912
    21  C    4.695544   4.019505   5.453915   6.139407   4.517196
    22  N    4.586861   3.995973   5.725410   6.293771   3.284118
    23  H    5.039391   4.560345   6.247904   6.731398   3.295479
    24  O    5.778198   5.073841   6.377470   7.085169   5.810387
    25  H    7.148681   6.464527   8.068966   8.692193   6.230556
    26  H    6.573846   5.839623   7.253669   7.952773   6.349149
    27  Cu   2.754244   2.013276   3.926893   4.594842   2.171145
    28  Cl   4.197241   3.286660   5.368498   6.060103   3.408196
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.180303   0.000000
    13  H    2.597739   1.601975   0.000000
    14  H    5.862333   4.842243   3.928232   0.000000
    15  C    6.041910   4.751463   4.153137   1.069947   0.000000
    16  H    7.539242   5.872978   5.244791   2.658609   2.150437
    17  H    7.913974   6.631329   5.748632   2.146951   2.167774
    18  C    7.448898   5.993446   5.329702   2.029686   1.529582
    19  H    5.832643   4.075217   4.087015   2.873246   1.935687
    20  O    5.334223   4.538216   4.479679   2.798489   2.366480
    21  C    6.142223   5.146138   4.820463   2.055001   1.510705
    22  N    5.304223   3.679525   3.369526   2.082921   1.377181
    23  H    5.379199   3.553792   3.163969   2.584555   2.089241
    24  O    7.363129   6.440903   6.105377   2.904411   2.446954
    25  H    8.190916   6.702334   6.214186   2.899988   2.213500
    26  H    8.042815   6.930573   6.559834   3.123600   2.556950
    27  Cu   3.795210   2.541302   2.839242   3.221438   2.822464
    28  Cl   4.702733   2.965192   4.082167   5.175492   4.483269
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764396   0.000000
    18  C    1.083392   1.082438   0.000000
    19  H    2.572687   3.634179   2.623009   0.000000
    20  O    4.375364   4.306725   3.698022   2.765536   0.000000
    21  C    3.435922   3.171206   2.614241   2.509253   1.211192
    22  N    2.443563   3.245610   2.403443   0.971735   2.598462
    23  H    2.350621   3.487978   2.707595   1.468647   3.559219
    24  O    3.918581   3.307292   2.938403   3.485647   2.168309
    25  H    1.731043   1.745036   1.089436   2.921693   3.885057
    26  H    3.477864   2.880394   2.513505   3.523454   2.939802
    27  Cu   4.443848   4.972219   4.225157   2.282134   2.066347
    28  Cl   5.350004   6.449331   5.482854   2.875246   3.922726
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.300255   0.000000
    23  H    3.252998   0.983264   0.000000
    24  O    1.304669   3.446186   4.352259   0.000000
    25  H    2.765782   3.024785   3.442450   2.682503   0.000000
    26  H    1.905732   3.594894   4.394318   0.958643   1.971653
    27  Cu   2.750858   2.011789   2.589555   3.997772   4.704149
    28  Cl   4.519969   3.271337   3.413913   5.577000   5.739607
                   26         27         28
    26  H    0.000000
    27  Cu   4.540205   0.000000
    28  Cl   5.901733   2.362116   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.39D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.768965    1.840030   -1.500216
      2          6           0       -2.679916    0.464682   -0.853737
      3          1           0       -3.553368    2.455636   -1.072610
      4          1           0       -3.005405    1.727054   -2.552969
      5          1           0       -1.827268    2.369971   -1.400264
      6          6           0       -2.497643    0.521162    0.650325
      7          8           0       -1.643854   -0.148826    1.211626
      8          8           0       -3.240845    1.310304    1.370560
      9          1           0       -3.926218    1.754029    0.866197
     10          7           0       -1.571293   -0.327479   -1.397791
     11          1           0       -3.608352   -0.082464   -1.023068
     12          1           0       -1.853658   -1.297451   -1.468688
     13          1           0       -1.373510   -0.046618   -2.346867
     14          1           0        1.994547    1.631061   -1.218774
     15          6           0        2.368274    0.754318   -0.732525
     16          1           0        3.862152   -0.074181   -2.038779
     17          1           0        4.083719    1.645720   -1.713289
     18          6           0        3.795234    0.696522   -1.280308
     19          1           0        2.102117   -1.148905   -0.500610
     20          8           0        1.132018    0.726740    1.285181
     21          6           0        2.169221    1.031683    0.739099
     22          7           0        1.685270   -0.415165   -0.982411
     23          1           0        1.649213   -0.847516   -1.864782
     24          8           0        3.131654    1.548338    1.452508
     25          1           0        4.551212    0.443846   -0.537662
     26          1           0        4.009374    1.313371    1.146902
     27         29           0       -0.008913   -0.521080    0.097321
     28         17           0       -0.058407   -2.875092    0.286443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6752888      0.3569857      0.3087258
 Leave Link  202 at Wed Jul 14 19:36:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.3509715250 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       5.98%
 GePol: Cavity surface area                          =    295.596 Ang**2
 GePol: Cavity volume                                =    303.267 Ang**3
 Leave Link  301 at Wed Jul 14 19:36:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.58D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.26D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 19:36:52 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 19:36:52 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993317   -0.112354    0.026194   -0.003548 Ang= -13.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.01751524138    
 Leave Link  401 at Wed Jul 14 19:37:04 2021, MaxMem=  4294967296 cpu:       178.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    810.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.11D-15 for   1679    490.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2167.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.54D-13 for   2165   1496.
 E= -2747.20975678236    
 DIIS: error= 1.58D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.20975678236     IErMin= 1 ErrMin= 1.58D-02
 ErrMax= 1.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D+00 BMatP= 1.34D+00
 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.25D-01 MaxDP=1.70D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.59D-02    CP:  2.26D+00
 E= -2745.58368619852     Delta-E=        1.626070583841 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.63D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.20975678236     IErMin= 1 ErrMin= 1.58D-02
 ErrMax= 5.63D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+01 BMatP= 1.34D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.926D+00 0.742D-01
 Coeff:      0.926D+00 0.742D-01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.364 Goal=   None    Shift=    0.000
 RMSDP=1.91D-01 MaxDP=2.63D+01 DE= 1.63D+00 OVMax= 4.56D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.39D-02    CP:  1.02D+00  1.08D-01
 E= -2747.50067837369     Delta-E=       -1.916992175175 Rises=F Damp=F
 DIIS: error= 1.03D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.50067837369     IErMin= 3 ErrMin= 1.03D-02
 ErrMax= 1.03D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-01 BMatP= 1.34D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-01 0.104D+00 0.881D+00
 Coeff:      0.151D-01 0.104D+00 0.881D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.23D-02 MaxDP=2.03D+00 DE=-1.92D+00 OVMax= 3.38D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.12D-03    CP:  1.07D+00  1.56D-01  6.09D-01
 E= -2747.53875175684     Delta-E=       -0.038073383153 Rises=F Damp=F
 DIIS: error= 1.57D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.53875175684     IErMin= 4 ErrMin= 1.57D-03
 ErrMax= 1.57D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-02 BMatP= 3.29D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-01 0.159D-01 0.214D+00 0.795D+00
 Coeff:     -0.247D-01 0.159D-01 0.214D+00 0.795D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.38D-03 MaxDP=1.85D-01 DE=-3.81D-02 OVMax= 1.47D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.16D-03    CP:  1.08D+00  1.58D-01  5.95D-01  1.02D+00
 E= -2747.54127529861     Delta-E=       -0.002523541765 Rises=F Damp=F
 DIIS: error= 8.79D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.54127529861     IErMin= 5 ErrMin= 8.79D-04
 ErrMax= 8.79D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D-03 BMatP= 1.78D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.928D-02-0.321D-02 0.454D-01 0.370D+00 0.597D+00
 Coeff:     -0.928D-02-0.321D-02 0.454D-01 0.370D+00 0.597D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=5.31D-04 MaxDP=6.69D-02 DE=-2.52D-03 OVMax= 6.70D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.52D-04    CP:  1.08D+00  1.53D-01  5.94D-01  1.03D+00  9.13D-01
 E= -2747.54238424469     Delta-E=       -0.001108946080 Rises=F Damp=F
 DIIS: error= 3.23D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.54238424469     IErMin= 6 ErrMin= 3.23D-04
 ErrMax= 3.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-04 BMatP= 5.84D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-02-0.262D-02 0.166D-01 0.781D-01 0.199D+00 0.713D+00
 Coeff:     -0.350D-02-0.262D-02 0.166D-01 0.781D-01 0.199D+00 0.713D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=3.35D-04 MaxDP=4.90D-02 DE=-1.11D-03 OVMax= 3.41D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  1.08D+00  1.51D-01  6.05D-01  1.02D+00  8.76D-01
                    CP:  1.07D+00
 E= -2747.54250425720     Delta-E=       -0.000120012511 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.54250425720     IErMin= 7 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-04 BMatP= 4.87D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-03-0.326D-03 0.390D-02-0.510D-01-0.673D-01 0.273D+00
 Coeff-Com:  0.842D+00
 Coeff:     -0.241D-03-0.326D-03 0.390D-02-0.510D-01-0.673D-01 0.273D+00
 Coeff:      0.842D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=5.03D-02 DE=-1.20D-04 OVMax= 3.43D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.29D-05    CP:  1.07D+00  1.50D-01  6.13D-01  1.01D+00  8.54D-01
                    CP:  1.22D+00  1.49D+00
 E= -2747.54256033985     Delta-E=       -0.000056082649 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.54256033985     IErMin= 8 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-05 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-03 0.141D-03-0.166D-02-0.163D-01-0.359D-01-0.523D-01
 Coeff-Com:  0.160D+00 0.946D+00
 Coeff:      0.390D-03 0.141D-03-0.166D-02-0.163D-01-0.359D-01-0.523D-01
 Coeff:      0.160D+00 0.946D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.31D-02 DE=-5.61D-05 OVMax= 2.94D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.06D-05    CP:  1.07D+00  1.49D-01  6.12D-01  1.01D+00  8.63D-01
                    CP:  1.26D+00  1.68D+00  1.29D+00
 E= -2747.54259042271     Delta-E=       -0.000030082861 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.54259042271     IErMin= 9 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-05 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03 0.809D-04-0.673D-03 0.976D-02 0.101D-01-0.727D-01
 Coeff-Com: -0.187D+00 0.141D+00 0.110D+01
 Coeff:      0.103D-03 0.809D-04-0.673D-03 0.976D-02 0.101D-01-0.727D-01
 Coeff:     -0.187D+00 0.141D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.00D-05 MaxDP=1.69D-02 DE=-3.01D-05 OVMax= 3.44D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  1.07D+00  1.49D-01  6.11D-01  1.01D+00  8.69D-01
                    CP:  1.29D+00  1.84D+00  1.63D+00  1.80D+00
 E= -2747.54261888459     Delta-E=       -0.000028461882 Rises=F Damp=F
 DIIS: error= 9.06D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.54261888459     IErMin=10 ErrMin= 9.06D-05
 ErrMax= 9.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.65D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-03-0.100D-03 0.237D-02 0.580D-02 0.200D-01 0.609D-01
 Coeff-Com: -0.814D-01-0.811D+00-0.312D+00 0.212D+01
 Coeff:     -0.273D-03-0.100D-03 0.237D-02 0.580D-02 0.200D-01 0.609D-01
 Coeff:     -0.814D-01-0.811D+00-0.312D+00 0.212D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.88D-04 MaxDP=3.16D-02 DE=-2.85D-05 OVMax= 7.70D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.77D-05    CP:  1.07D+00  1.48D-01  6.10D-01  1.02D+00  8.83D-01
                    CP:  1.34D+00  2.14D+00  2.30D+00  3.00D+00  3.00D+00
 E= -2747.54266811256     Delta-E=       -0.000049227964 Rises=F Damp=F
 DIIS: error= 5.87D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.54266811256     IErMin=11 ErrMin= 5.87D-05
 ErrMax= 5.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-06 BMatP= 9.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-03-0.169D-03 0.182D-03-0.338D-02 0.745D-02 0.952D-01
 Coeff-Com:  0.152D+00-0.368D+00-0.122D+01 0.758D+00 0.158D+01
 Coeff:     -0.252D-03-0.169D-03 0.182D-03-0.338D-02 0.745D-02 0.952D-01
 Coeff:      0.152D+00-0.368D+00-0.122D+01 0.758D+00 0.158D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=3.72D-02 DE=-4.92D-05 OVMax= 9.57D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.00D-05    CP:  1.07D+00  1.48D-01  6.06D-01  1.03D+00  9.10D-01
                    CP:  1.39D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.54270661431     Delta-E=       -0.000038501753 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.54270661431     IErMin=12 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-06 BMatP= 6.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-04 0.975D-05-0.229D-02-0.416D-02-0.633D-02 0.448D-02
 Coeff-Com:  0.135D+00 0.413D+00-0.400D+00-0.108D+01 0.668D+00 0.127D+01
 Coeff:      0.595D-04 0.975D-05-0.229D-02-0.416D-02-0.633D-02 0.448D-02
 Coeff:      0.135D+00 0.413D+00-0.400D+00-0.108D+01 0.668D+00 0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=3.21D-02 DE=-3.85D-05 OVMax= 7.87D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.42D-05    CP:  1.07D+00  1.48D-01  6.02D-01  1.04D+00  9.34D-01
                    CP:  1.42D+00  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00
 E= -2747.54272071341     Delta-E=       -0.000014099106 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.54272071341     IErMin=13 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-07 BMatP= 2.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-04 0.300D-04-0.767D-03 0.301D-04-0.231D-02-0.172D-01
 Coeff-Com:  0.287D-02 0.170D+00 0.133D+00-0.378D+00-0.188D+00 0.297D+00
 Coeff-Com:  0.982D+00
 Coeff:      0.634D-04 0.300D-04-0.767D-03 0.301D-04-0.231D-02-0.172D-01
 Coeff:      0.287D-02 0.170D+00 0.133D+00-0.378D+00-0.188D+00 0.297D+00
 Coeff:      0.982D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.80D-05 MaxDP=8.27D-03 DE=-1.41D-05 OVMax= 1.88D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.18D-06    CP:  1.07D+00  1.48D-01  6.01D-01  1.04D+00  9.41D-01
                    CP:  1.44D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.27D+00
 E= -2747.54272183279     Delta-E=       -0.000001119375 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.54272183279     IErMin=14 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.72D-08 BMatP= 3.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D-07 0.330D-05 0.311D-03 0.759D-03 0.127D-02-0.485D-03
 Coeff-Com: -0.249D-01-0.714D-01 0.705D-01 0.200D+00-0.160D+00-0.218D+00
 Coeff-Com:  0.151D+00 0.105D+01
 Coeff:      0.928D-07 0.330D-05 0.311D-03 0.759D-03 0.127D-02-0.485D-03
 Coeff:     -0.249D-01-0.714D-01 0.705D-01 0.200D+00-0.160D+00-0.218D+00
 Coeff:      0.151D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=4.10D-03 DE=-1.12D-06 OVMax= 6.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.45D-06    CP:  1.07D+00  1.48D-01  6.00D-01  1.04D+00  9.44D-01
                    CP:  1.44D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00  1.36D+00  1.63D+00
 E= -2747.54272200919     Delta-E=       -0.000000176403 Rises=F Damp=F
 DIIS: error= 5.10D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.54272200919     IErMin=15 ErrMin= 5.10D-06
 ErrMax= 5.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-08 BMatP= 8.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-05-0.163D-05 0.180D-03 0.152D-03 0.657D-03 0.223D-02
 Coeff-Com: -0.777D-02-0.416D-01-0.942D-03 0.110D+00-0.208D-01-0.104D+00
 Coeff-Com: -0.979D-01 0.328D+00 0.832D+00
 Coeff:     -0.682D-05-0.163D-05 0.180D-03 0.152D-03 0.657D-03 0.223D-02
 Coeff:     -0.777D-02-0.416D-01-0.942D-03 0.110D+00-0.208D-01-0.104D+00
 Coeff:     -0.979D-01 0.328D+00 0.832D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=6.67D-06 MaxDP=1.39D-03 DE=-1.76D-07 OVMax= 2.08D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.07D+00  1.48D-01  6.00D-01  1.04D+00  9.45D-01
                    CP:  1.44D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.41D+00  1.39D+00  1.81D+00  1.37D+00
 E= -2747.54272206737     Delta-E=       -0.000000058181 Rises=F Damp=F
 DIIS: error= 4.78D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.54272206737     IErMin=16 ErrMin= 4.78D-06
 ErrMax= 4.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-08 BMatP= 3.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-06 0.776D-06-0.197D-04-0.266D-03-0.347D-03 0.600D-03
 Coeff-Com:  0.483D-02 0.103D-01-0.162D-01-0.305D-01 0.329D-01 0.369D-01
 Coeff-Com: -0.452D-01-0.218D+00 0.156D+00 0.107D+01
 Coeff:     -0.614D-06 0.776D-06-0.197D-04-0.266D-03-0.347D-03 0.600D-03
 Coeff:      0.483D-02 0.103D-01-0.162D-01-0.305D-01 0.329D-01 0.369D-01
 Coeff:     -0.452D-01-0.218D+00 0.156D+00 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.01D-06 MaxDP=6.58D-04 DE=-5.82D-08 OVMax= 1.76D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.07D+00  1.48D-01  6.00D-01  1.04D+00  9.46D-01
                    CP:  1.45D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.43D+00  1.40D+00  1.88D+00  1.61D+00
                    CP:  2.05D+00
 E= -2747.54272212236     Delta-E=       -0.000000054984 Rises=F Damp=F
 DIIS: error= 4.08D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.54272212236     IErMin=17 ErrMin= 4.08D-06
 ErrMax= 4.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-08 BMatP= 2.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-05 0.153D-05-0.189D-03-0.148D-03-0.774D-03-0.289D-02
 Coeff-Com:  0.905D-02 0.525D-01 0.347D-02-0.136D+00 0.298D-01 0.121D+00
 Coeff-Com:  0.762D-01-0.438D+00-0.751D+00 0.481D+00 0.156D+01
 Coeff:      0.611D-05 0.153D-05-0.189D-03-0.148D-03-0.774D-03-0.289D-02
 Coeff:      0.905D-02 0.525D-01 0.347D-02-0.136D+00 0.298D-01 0.121D+00
 Coeff:      0.762D-01-0.438D+00-0.751D+00 0.481D+00 0.156D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.08D-06 MaxDP=9.72D-04 DE=-5.50D-08 OVMax= 3.36D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.27D-06    CP:  1.07D+00  1.48D-01  6.00D-01  1.04D+00  9.47D-01
                    CP:  1.45D+00  2.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00  1.43D+00  1.96D+00  1.98D+00
                    CP:  3.00D+00  2.78D+00
 E= -2747.54272221434     Delta-E=       -0.000000091979 Rises=F Damp=F
 DIIS: error= 3.18D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.54272221434     IErMin=18 ErrMin= 3.18D-06
 ErrMax= 3.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-08 BMatP= 1.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-07-0.287D-06-0.183D-04 0.270D-03 0.100D-03-0.158D-02
 Coeff-Com: -0.165D-02 0.676D-02 0.184D-01-0.172D-01-0.187D-01 0.334D-02
 Coeff-Com:  0.560D-01 0.704D-01-0.368D+00-0.102D+01 0.522D+00 0.175D+01
 Coeff:      0.388D-07-0.287D-06-0.183D-04 0.270D-03 0.100D-03-0.158D-02
 Coeff:     -0.165D-02 0.676D-02 0.184D-01-0.172D-01-0.187D-01 0.334D-02
 Coeff:      0.560D-01 0.704D-01-0.368D+00-0.102D+01 0.522D+00 0.175D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.96D-06 MaxDP=1.27D-03 DE=-9.20D-08 OVMax= 4.97D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  1.07D+00  1.48D-01  6.00D-01  1.04D+00  9.47D-01
                    CP:  1.46D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.48D+00  2.00D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.54272230373     Delta-E=       -0.000000089392 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.54272230373     IErMin=19 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-09 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-05-0.104D-06 0.842D-04 0.322D-04 0.234D-03 0.107D-02
 Coeff-Com: -0.378D-02-0.216D-01-0.651D-03 0.529D-01-0.120D-01-0.478D-01
 Coeff-Com: -0.260D-01 0.230D+00 0.338D+00-0.490D+00-0.774D+00 0.372D+00
 Coeff-Com:  0.138D+01
 Coeff:     -0.226D-05-0.104D-06 0.842D-04 0.322D-04 0.234D-03 0.107D-02
 Coeff:     -0.378D-02-0.216D-01-0.651D-03 0.529D-01-0.120D-01-0.478D-01
 Coeff:     -0.260D-01 0.230D+00 0.338D+00-0.490D+00-0.774D+00 0.372D+00
 Coeff:      0.138D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.41D-06 MaxDP=8.16D-04 DE=-8.94D-08 OVMax= 3.65D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  1.07D+00  1.48D-01  6.00D-01  1.04D+00  9.48D-01
                    CP:  1.46D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  1.51D+00  1.94D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2747.54272233181     Delta-E=       -0.000000028083 Rises=F Damp=F
 DIIS: error= 5.32D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233181     IErMin=20 ErrMin= 5.32D-07
 ErrMax= 5.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.69D-10 BMatP= 4.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05-0.224D-06 0.276D-04-0.672D-04 0.508D-04 0.841D-03
 Coeff-Com: -0.490D-03-0.813D-02-0.556D-02 0.198D-01 0.182D-02-0.143D-01
 Coeff-Com: -0.238D-01 0.566D-01 0.217D+00 0.105D+00-0.431D+00-0.333D+00
 Coeff-Com:  0.549D+00 0.866D+00
 Coeff:     -0.112D-05-0.224D-06 0.276D-04-0.672D-04 0.508D-04 0.841D-03
 Coeff:     -0.490D-03-0.813D-02-0.556D-02 0.198D-01 0.182D-02-0.143D-01
 Coeff:     -0.238D-01 0.566D-01 0.217D+00 0.105D+00-0.431D+00-0.333D+00
 Coeff:      0.549D+00 0.866D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=1.82D-04 DE=-2.81D-08 OVMax= 9.82D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.54272233432     Delta-E=       -0.000000002507 Rises=F Damp=F
 DIIS: error= 2.95D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233432     IErMin=20 ErrMin= 2.95D-07
 ErrMax= 2.95D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-10 BMatP= 9.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-06-0.170D-04-0.116D-04-0.397D-04-0.116D-03 0.855D-03
 Coeff-Com:  0.393D-02-0.475D-03-0.947D-02 0.254D-02 0.915D-02 0.333D-02
 Coeff-Com: -0.487D-01-0.558D-01 0.136D+00 0.133D+00-0.133D+00-0.265D+00
 Coeff-Com:  0.102D+00 0.112D+01
 Coeff:      0.480D-06-0.170D-04-0.116D-04-0.397D-04-0.116D-03 0.855D-03
 Coeff:      0.393D-02-0.475D-03-0.947D-02 0.254D-02 0.915D-02 0.333D-02
 Coeff:     -0.487D-01-0.558D-01 0.136D+00 0.133D+00-0.133D+00-0.265D+00
 Coeff:      0.102D+00 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=6.71D-07 MaxDP=8.52D-05 DE=-2.51D-09 OVMax= 2.48D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.59D-07    CP:  1.00D+00
 E= -2747.54272233452     Delta-E=       -0.000000000200 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233452     IErMin=20 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-05 0.163D-04 0.125D-06-0.129D-03-0.850D-05 0.109D-02
 Coeff-Com:  0.106D-02-0.236D-02-0.692D-03 0.140D-02 0.353D-02-0.920D-02
 Coeff-Com: -0.342D-01-0.172D-01 0.797D-01 0.481D-01-0.106D+00-0.144D+00
 Coeff-Com:  0.642D-01 0.111D+01
 Coeff:     -0.327D-05 0.163D-04 0.125D-06-0.129D-03-0.850D-05 0.109D-02
 Coeff:      0.106D-02-0.236D-02-0.692D-03 0.140D-02 0.353D-02-0.920D-02
 Coeff:     -0.342D-01-0.172D-01 0.797D-01 0.481D-01-0.106D+00-0.144D+00
 Coeff:      0.642D-01 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=3.19D-05 DE=-2.00D-10 OVMax= 6.66D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.00D+00  1.26D+00
 E= -2747.54272233461     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233461     IErMin=20 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-11 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-06-0.340D-05-0.377D-04-0.118D-03-0.144D-03 0.279D-03
 Coeff-Com:  0.352D-03-0.386D-03-0.653D-03 0.934D-03 0.782D-02 0.278D-02
 Coeff-Com: -0.402D-01-0.111D-01 0.470D-01 0.477D-01-0.603D-01-0.308D+00
 Coeff-Com:  0.170D+00 0.114D+01
 Coeff:     -0.116D-06-0.340D-05-0.377D-04-0.118D-03-0.144D-03 0.279D-03
 Coeff:      0.352D-03-0.386D-03-0.653D-03 0.934D-03 0.782D-02 0.278D-02
 Coeff:     -0.402D-01-0.111D-01 0.470D-01 0.477D-01-0.603D-01-0.308D+00
 Coeff:      0.170D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.78D-05 DE=-9.09D-11 OVMax= 5.92D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.14D-08    CP:  1.00D+00  1.37D+00  1.29D+00
 E= -2747.54272233473     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233473     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-11 BMatP= 2.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-05-0.579D-05-0.458D-04-0.125D-03-0.755D-04 0.114D-03
 Coeff-Com:  0.249D-03-0.164D-03-0.636D-03 0.370D-02 0.107D-01-0.274D-02
 Coeff-Com: -0.275D-01-0.652D-02 0.479D-01 0.393D-01-0.100D+00-0.430D+00
 Coeff-Com:  0.311D+00 0.115D+01
 Coeff:      0.393D-05-0.579D-05-0.458D-04-0.125D-03-0.755D-04 0.114D-03
 Coeff:      0.249D-03-0.164D-03-0.636D-03 0.370D-02 0.107D-01-0.274D-02
 Coeff:     -0.275D-01-0.652D-02 0.479D-01 0.393D-01-0.100D+00-0.430D+00
 Coeff:      0.311D+00 0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.94D-08 MaxDP=8.58D-06 DE=-1.18D-10 OVMax= 5.63D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.43D-08    CP:  1.00D+00  1.43D+00  1.38D+00  1.99D+00
 E= -2747.54272233481     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233481     IErMin=20 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-11 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D-05 0.101D-03 0.256D-03-0.105D-03-0.724D-03 0.472D-03
 Coeff-Com:  0.653D-03-0.842D-03-0.606D-02-0.148D-02 0.288D-01 0.798D-02
 Coeff-Com: -0.340D-01-0.319D-01 0.441D-01 0.205D+00-0.146D+00-0.754D+00
 Coeff-Com:  0.105D+00 0.158D+01
 Coeff:      0.991D-05 0.101D-03 0.256D-03-0.105D-03-0.724D-03 0.472D-03
 Coeff:      0.653D-03-0.842D-03-0.606D-02-0.148D-02 0.288D-01 0.798D-02
 Coeff:     -0.340D-01-0.319D-01 0.441D-01 0.205D+00-0.146D+00-0.754D+00
 Coeff:      0.105D+00 0.158D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.74D-05 DE=-8.19D-11 OVMax= 7.17D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.18D-08    CP:  1.00D+00  1.43D+00  1.42D+00  3.00D+00  2.53D+00
 E= -2747.54272233494     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 8.51D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233494     IErMin=20 ErrMin= 8.51D-08
 ErrMax= 8.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04 0.870D-04 0.621D-04-0.132D-03-0.140D-03 0.218D-03
 Coeff-Com:  0.449D-03-0.295D-02-0.726D-02 0.420D-02 0.192D-01 0.147D-02
 Coeff-Com: -0.354D-01-0.240D-01 0.901D-01 0.287D+00-0.277D+00-0.820D+00
 Coeff-Com:  0.131D+00 0.163D+01
 Coeff:      0.251D-04 0.870D-04 0.621D-04-0.132D-03-0.140D-03 0.218D-03
 Coeff:      0.449D-03-0.295D-02-0.726D-02 0.420D-02 0.192D-01 0.147D-02
 Coeff:     -0.354D-01-0.240D-01 0.901D-01 0.287D+00-0.277D+00-0.820D+00
 Coeff:      0.131D+00 0.163D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=1.76D-05 DE=-1.34D-10 OVMax= 7.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.97D-08    CP:  1.00D+00  1.42D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  2.81D+00
 E= -2747.54272233489     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 5.16D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.54272233494     IErMin=20 ErrMin= 5.16D-08
 ErrMax= 5.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-12 BMatP= 6.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-04 0.151D-04 0.256D-03-0.345D-03-0.224D-03 0.994D-03
 Coeff-Com:  0.285D-02-0.310D-02-0.213D-01 0.323D-02 0.280D-01 0.114D-01
 Coeff-Com: -0.427D-01-0.123D+00 0.176D+00 0.482D+00-0.254D+00-0.112D+01
 Coeff-Com:  0.291D+00 0.157D+01
 Coeff:     -0.597D-04 0.151D-04 0.256D-03-0.345D-03-0.224D-03 0.994D-03
 Coeff:      0.285D-02-0.310D-02-0.213D-01 0.323D-02 0.280D-01 0.114D-01
 Coeff:     -0.427D-01-0.123D+00 0.176D+00 0.482D+00-0.254D+00-0.112D+01
 Coeff:      0.291D+00 0.157D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.13D-05 DE= 5.00D-11 OVMax= 7.38D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.44D-08    CP:  1.00D+00  1.44D+00  1.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00
 E= -2747.54272233493     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.54272233494     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-13 BMatP= 2.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03-0.356D-04 0.173D-03 0.702D-04-0.224D-03 0.491D-03
 Coeff-Com:  0.258D-02 0.128D-03-0.593D-02-0.278D-02 0.107D-01 0.848D-02
 Coeff-Com: -0.261D-01-0.804D-01 0.970D-01 0.229D+00-0.117D+00-0.451D+00
 Coeff-Com:  0.142D+00 0.119D+01
 Coeff:     -0.103D-03-0.356D-04 0.173D-03 0.702D-04-0.224D-03 0.491D-03
 Coeff:      0.258D-02 0.128D-03-0.593D-02-0.278D-02 0.107D-01 0.848D-02
 Coeff:     -0.261D-01-0.804D-01 0.970D-01 0.229D+00-0.117D+00-0.451D+00
 Coeff:      0.142D+00 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.45D-08 MaxDP=5.58D-06 DE=-3.27D-11 OVMax= 2.53D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.45D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.34D+00
 E= -2747.54272233496     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 4.99D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.54272233496     IErMin=20 ErrMin= 4.99D-09
 ErrMax= 4.99D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.78D-14 BMatP= 4.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.670D-04 0.932D-04 0.526D-04-0.190D-03-0.382D-03 0.663D-03
 Coeff-Com:  0.299D-02-0.862D-03-0.455D-02-0.414D-03 0.844D-02 0.147D-01
 Coeff-Com: -0.510D-01-0.542D-01 0.123D+00 0.152D+00-0.234D+00-0.202D+00
 Coeff-Com:  0.437D+00 0.807D+00
 Coeff:     -0.670D-04 0.932D-04 0.526D-04-0.190D-03-0.382D-03 0.663D-03
 Coeff:      0.299D-02-0.862D-03-0.455D-02-0.414D-03 0.844D-02 0.147D-01
 Coeff:     -0.510D-01-0.542D-01 0.123D+00 0.152D+00-0.234D+00-0.202D+00
 Coeff:      0.437D+00 0.807D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.82D-06 DE=-3.46D-11 OVMax= 5.56D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.52D-09    CP:  1.00D+00  1.46D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.61D+00  1.42D+00  1.49D+00
 E= -2747.54272233496     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.93D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.54272233496     IErMin=20 ErrMin= 1.93D-09
 ErrMax= 1.93D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-14 BMatP= 9.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-04-0.194D-04-0.126D-03-0.161D-03 0.334D-03 0.135D-02
 Coeff-Com: -0.260D-03-0.188D-02-0.531D-03 0.307D-02 0.698D-02-0.163D-01
 Coeff-Com: -0.301D-01 0.345D-01 0.765D-01-0.530D-01-0.106D+00 0.520D-01
 Coeff-Com:  0.315D+00 0.718D+00
 Coeff:      0.273D-04-0.194D-04-0.126D-03-0.161D-03 0.334D-03 0.135D-02
 Coeff:     -0.260D-03-0.188D-02-0.531D-03 0.307D-02 0.698D-02-0.163D-01
 Coeff:     -0.301D-01 0.345D-01 0.765D-01-0.530D-01-0.106D+00 0.520D-01
 Coeff:      0.315D+00 0.718D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.22D-09 MaxDP=7.10D-07 DE= 5.46D-12 OVMax= 7.40D-08

 Error on total polarization charges =  0.01512
 SCF Done:  E(UBHandHLYP) =  -2747.54272233     A.U. after   30 cycles
            NFock= 30  Conv=0.42D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739536652231D+03 PE=-9.657060779105D+03 EE= 2.594630433014D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jul 14 19:41:37 2021, MaxMem=  4294967296 cpu:      4319.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15607517D+03


 **** Warning!!: The largest beta MO coefficient is  0.14925682D+03

 Leave Link  801 at Wed Jul 14 19:41:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 19:41:40 2021, MaxMem=  4294967296 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 19:41:40 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 19:46:10 2021, MaxMem=  4294967296 cpu:      4241.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.29D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.01D+00 7.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.15D-01 1.16D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-03 6.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-05 6.13D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 6.04D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-09 4.30D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-11 3.28D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.99D-13 2.40D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-15 2.40D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-16 1.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.23 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 20:03:53 2021, MaxMem=  4294967296 cpu:     16995.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 14 20:04:05 2021, MaxMem=  4294967296 cpu:       176.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 20:04:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 20:07:41 2021, MaxMem=  4294967296 cpu:      3442.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.64470023D-01 4.22972423D+00-4.47001513D+00
 Polarizability= 1.68349725D+02-2.88948347D+00 1.54275568D+02
                -2.23238664D+00-1.13099507D+00 1.43057992D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000386184    0.001864619    0.000171326
      2        6          -0.001927961   -0.004767261    0.003324320
      3        1          -0.000376357   -0.000941407   -0.000555266
      4        1          -0.000697243    0.000456715   -0.000963012
      5        1           0.000161744    0.000772496    0.000322156
      6        6           0.000099047    0.004441555   -0.000995436
      7        8           0.002354159    0.005849869   -0.002684347
      8        8          -0.002098582   -0.005716729    0.001696616
      9        1           0.000993257   -0.000141290    0.000088352
     10        7          -0.001846949   -0.002468458   -0.000637380
     11        1           0.004888030    0.000314033    0.000656313
     12        1           0.000826296    0.001277538   -0.001479575
     13        1           0.001993191    0.002879241   -0.002515211
     14        1           0.008656790   -0.009618314    0.019961821
     15        6           0.009019843    0.060935965   -0.022542082
     16        1           0.001205521    0.001304422    0.002712266
     17        1          -0.000654174    0.000809545    0.000161140
     18        6           0.000582284    0.007701357   -0.018365291
     19        1          -0.019437435   -0.013642038   -0.040478887
     20        8           0.007476159   -0.007378003    0.009020700
     21        6          -0.010968227    0.007317009   -0.019186452
     22        7           0.001176965   -0.069569779    0.025447892
     23        1          -0.007119913    0.021829903    0.031791903
     24        8           0.005400637   -0.003168942   -0.002538309
     25        1          -0.001797849   -0.001863976    0.000490709
     26        1           0.002027752    0.007872679    0.005095005
     27       29           0.000447363   -0.007850286    0.013977915
     28       17           0.000001835    0.001499539   -0.001977186
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.069569779 RMS     0.013740428
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 20:07:41 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.040129284 RMS     0.006493430
 Search for a local minimum.
 Step number   8 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .64934D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.45D-02 DEPred=-1.19D-01 R= 7.12D-01
 TightC=F SS=  1.41D+00  RLast= 2.20D+00 DXNew= 2.4000D+00 6.6106D+00
 Trust test= 7.12D-01 RLast= 2.20D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00272  -0.00151   0.00066   0.00234   0.00298
     Eigenvalues ---    0.00347   0.00568   0.00660   0.00866   0.01079
     Eigenvalues ---    0.01468   0.02503   0.02694   0.03182   0.03288
     Eigenvalues ---    0.03809   0.03823   0.03922   0.04113   0.04389
     Eigenvalues ---    0.04474   0.04536   0.04732   0.04859   0.04992
     Eigenvalues ---    0.05278   0.05587   0.05827   0.06050   0.06444
     Eigenvalues ---    0.06553   0.07029   0.07762   0.09325   0.11472
     Eigenvalues ---    0.12725   0.13133   0.13381   0.13951   0.15204
     Eigenvalues ---    0.15600   0.15919   0.16586   0.16988   0.17493
     Eigenvalues ---    0.17631   0.18876   0.19843   0.21548   0.22564
     Eigenvalues ---    0.24074   0.24689   0.25234   0.28572   0.32298
     Eigenvalues ---    0.32519   0.33787   0.34519   0.34881   0.35272
     Eigenvalues ---    0.36216   0.36324   0.36647   0.37005   0.37158
     Eigenvalues ---    0.38915   0.40946   0.41339   0.45189   0.46733
     Eigenvalues ---    0.48040   0.51075   0.51874   0.56132   0.56492
     Eigenvalues ---    0.84641   0.86206   1.32962
 Eigenvalue     1 is  -2.72D-03 should be greater than     0.000000 Eigenvector:
                          D26       A49       D65       D67       D69
   1                   -0.52350   0.39363  -0.38012  -0.37429  -0.36222
                          R30       D27       D61       D59       R25
   1                   -0.20115  -0.13167  -0.10529  -0.09810   0.07071
 Eigenvalue     2 is  -1.51D-03 should be greater than     0.000000 Eigenvector:
                          D39       D33       D30       D37       D36
   1                    0.29620   0.28954   0.28721   0.28497   0.28293
                          D31       D38       D28       D34       D32
   1                    0.27832   0.27743   0.27598   0.27171   0.27077
 RFO step:  Lambda=-3.46974748D-02 EMin=-2.72174059D-03
 Quintic linear search produced a step of  0.00374.
 Iteration  1 RMS(Cart)=  0.11661953 RMS(Int)=  0.04892417
 Iteration  2 RMS(Cart)=  0.15134845 RMS(Int)=  0.01301293
 Iteration  3 RMS(Cart)=  0.05232124 RMS(Int)=  0.00152666
 Iteration  4 RMS(Cart)=  0.00145748 RMS(Int)=  0.00133338
 Iteration  5 RMS(Cart)=  0.00000091 RMS(Int)=  0.00133338
 ITry= 1 IFail=0 DXMaxC= 8.75D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87676   0.00032   0.00002   0.00259   0.00262   2.87938
    R2        2.05025  -0.00021   0.00000  -0.00062  -0.00062   2.04963
    R3        2.05012  -0.00037   0.00001  -0.00197  -0.00196   2.04816
    R4        2.05070   0.00047   0.00000  -0.00068  -0.00068   2.05002
    R5        2.86505  -0.00279  -0.00002  -0.00086  -0.00089   2.86416
    R6        2.77253   0.00109  -0.00006   0.01549   0.01543   2.78796
    R7        2.06148  -0.00054   0.00003  -0.00419  -0.00416   2.05732
    R8        2.30895  -0.00020  -0.00001  -0.00038  -0.00039   2.30855
    R9        2.45943   0.00046   0.00001  -0.00253  -0.00251   2.45692
   R10        3.80454  -0.00016   0.00026  -0.00970  -0.00944   3.79510
   R11        1.81356   0.00045   0.00000   0.00081   0.00081   1.81437
   R12        1.91376  -0.00161  -0.00001  -0.00093  -0.00093   1.91283
   R13        1.90736  -0.00018   0.00002   0.00069   0.00071   1.90807
   R14        2.02191   0.01409   0.00012   0.03319   0.03330   2.05521
   R15        2.89049   0.01145  -0.00016   0.00574   0.00558   2.89607
   R16        3.65792   0.02269   0.00242   0.10084   0.10247   3.76039
   R17        2.85482   0.00357   0.00010   0.01462   0.01522   2.87004
   R18        2.60250   0.04013  -0.00065   0.11925   0.11891   2.72140
   R19        2.04731  -0.00025   0.00000   0.00107   0.00107   2.04839
   R20        2.04551   0.00052   0.00003   0.00131   0.00134   2.04685
   R21        2.05874  -0.00033   0.00002  -0.00013  -0.00012   2.05862
   R22        1.83631   0.01162  -0.00031   0.06413   0.06834   1.90465
   R23        2.77534   0.02425   0.00078   0.14800   0.14419   2.91953
   R24        2.28882   0.01607  -0.00004   0.01718   0.01745   2.30627
   R25        3.90483   0.00677   0.00005  -0.01334  -0.01345   3.89137
   R26        2.46547   0.00242   0.00001  -0.00957  -0.00956   2.45590
   R27        1.85810   0.01154  -0.00015   0.03930   0.04252   1.90062
   R28        3.80173   0.00170   0.00019   0.02517   0.02512   3.82685
   R29        1.81157   0.00122   0.00004   0.00305   0.00310   1.81467
   R30        4.46375  -0.00058   0.00040   0.19443   0.19483   4.65858
    A1        1.96877  -0.00161   0.00003  -0.01658  -0.01654   1.95223
    A2        1.90790  -0.00054   0.00002  -0.00060  -0.00060   1.90730
    A3        1.92978   0.00125  -0.00006   0.01035   0.01030   1.94008
    A4        1.85873   0.00114   0.00001   0.00672   0.00670   1.86543
    A5        1.89020   0.00030  -0.00005   0.00298   0.00297   1.89317
    A6        1.90642  -0.00054   0.00006  -0.00283  -0.00279   1.90363
    A7        1.97650   0.00269  -0.00006  -0.00486  -0.00497   1.97153
    A8        1.95468  -0.00031  -0.00009   0.00171   0.00155   1.95623
    A9        1.91499  -0.00197   0.00007  -0.00201  -0.00194   1.91305
   A10        1.87249  -0.00519   0.00007  -0.01314  -0.01308   1.85941
   A11        1.84938   0.00096  -0.00002   0.01521   0.01522   1.86460
   A12        1.89097   0.00399   0.00003   0.00404   0.00411   1.89508
   A13        2.11685  -0.00578  -0.00002  -0.00868  -0.00871   2.10814
   A14        2.09779   0.00317  -0.00004   0.00609   0.00604   2.10383
   A15        2.06837   0.00262   0.00007   0.00270   0.00276   2.07113
   A16        1.99828  -0.00206  -0.00021  -0.01502  -0.01523   1.98305
   A17        1.97940   0.00162   0.00001   0.01325   0.01326   1.99266
   A18        1.90966   0.00187   0.00031   0.00412   0.00439   1.91404
   A19        1.92464   0.00049  -0.00009   0.00594   0.00581   1.93045
   A20        1.82898   0.00111   0.00014   0.01361   0.01366   1.84264
   A21        1.76610   0.00701   0.00019   0.08538   0.08727   1.85338
   A22        2.51855  -0.00630   0.00012  -0.07768  -0.07848   2.44006
   A23        1.81959   0.00010   0.00015  -0.00896  -0.01029   1.80930
   A24        2.02657  -0.00968   0.00053  -0.08971  -0.09067   1.93590
   A25        1.70523   0.00114   0.00054  -0.00458  -0.00311   1.70212
   A26        2.06999  -0.00697  -0.00010  -0.03444  -0.03371   2.03628
   A27        1.94508   0.01149  -0.00035   0.04961   0.04863   1.99371
   A28        1.61651   0.00136  -0.00084   0.01863   0.01707   1.63357
   A29        1.84140  -0.00353  -0.00023  -0.01313  -0.01395   1.82746
   A30        1.91264  -0.00126  -0.00011  -0.00526  -0.00541   1.90723
   A31        1.93772   0.00133   0.00013   0.00029   0.00041   1.93813
   A32        1.99544  -0.00032   0.00001  -0.01090  -0.01090   1.98455
   A33        1.90425  -0.00094  -0.00017  -0.01405  -0.01428   1.88997
   A34        1.84355   0.00078   0.00010   0.00720   0.00727   1.85082
   A35        1.86619   0.00036   0.00003   0.02288   0.02293   1.88912
   A36        1.29672   0.00195  -0.00194  -0.05894  -0.06036   1.23636
   A37        1.94517   0.00995  -0.00003   0.04516   0.04464   1.98981
   A38        2.10112  -0.00648  -0.00001  -0.01060  -0.01142   2.08969
   A39        2.10386   0.00172   0.00013   0.00444   0.00398   2.10784
   A40        2.07702   0.00499  -0.00008   0.00922   0.00852   2.08554
   A41        2.15845  -0.01380  -0.00107  -0.14453  -0.14419   2.01426
   A42        1.94440   0.00190   0.00014  -0.00583  -0.00544   1.93895
   A43        1.62622   0.01809  -0.00175   0.09145   0.08652   1.71273
   A44        2.01263   0.01114   0.00031   0.10716   0.10281   2.11545
   A45        1.98672  -0.00041   0.00004  -0.00946  -0.00942   1.97729
   A46        1.58936  -0.00179  -0.00018   0.01822   0.01808   1.60744
   A47        1.69404   0.00219   0.00014   0.02952   0.02566   1.71971
   A48        1.38142  -0.00039  -0.00023  -0.00704  -0.00812   1.37330
   A49        2.17408  -0.00093   0.00010  -0.41735  -0.41626   1.75782
   A50        1.68412  -0.00230  -0.00004  -0.02613  -0.03063   1.65349
   A51        2.97078  -0.00217  -0.00041   0.01118   0.00996   2.98074
   A52        3.31218  -0.00161  -0.00015   0.03457   0.03599   3.34817
    D1       -0.97094  -0.00245   0.00024  -0.01603  -0.01578  -0.98672
    D2       -3.09126   0.00263   0.00025   0.00352   0.00380  -3.08746
    D3        1.09131  -0.00086   0.00023  -0.00132  -0.00108   1.09023
    D4       -3.03530  -0.00251   0.00019  -0.01369  -0.01351  -3.04881
    D5        1.12757   0.00257   0.00021   0.00586   0.00607   1.13364
    D6       -0.97305  -0.00092   0.00018   0.00102   0.00119  -0.97186
    D7        1.14854  -0.00228   0.00015  -0.01627  -0.01614   1.13240
    D8       -0.97178   0.00280   0.00016   0.00329   0.00344  -0.96834
    D9       -3.07239  -0.00069   0.00013  -0.00156  -0.00144  -3.07383
   D10       -2.30555   0.00127   0.00139   0.05188   0.05325  -2.25231
   D11        0.81500   0.00165   0.00145   0.05827   0.05969   0.87469
   D12       -0.13969  -0.00112   0.00129   0.04125   0.04260  -0.09709
   D13        2.98087  -0.00074   0.00136   0.04764   0.04904   3.02991
   D14        1.87765   0.00150   0.00135   0.04709   0.04842   1.92607
   D15       -1.28498   0.00188   0.00142   0.05347   0.05487  -1.23011
   D16       -2.48899  -0.00058  -0.00068   0.02038   0.01969  -2.46930
   D17       -0.48607   0.00209  -0.00038   0.04243   0.04207  -0.44399
   D18        1.61509  -0.00010  -0.00060   0.03471   0.03408   1.64917
   D19       -2.66517   0.00258  -0.00031   0.05676   0.05647  -2.60871
   D20       -0.37445  -0.00056  -0.00063   0.02167   0.02102  -0.35343
   D21        1.62847   0.00211  -0.00033   0.04371   0.04341   1.67188
   D22        0.52322  -0.00982  -0.00007  -0.12034  -0.12042   0.40280
   D23       -2.59767  -0.01021  -0.00013  -0.12667  -0.12679  -2.72446
   D24        0.09176  -0.00022   0.00016  -0.00431  -0.00417   0.08758
   D25       -3.07030   0.00006   0.00022   0.00176   0.00200  -3.06830
   D26        1.91974  -0.00268  -0.00115   0.53856   0.53737   2.45711
   D27       -2.18116  -0.00368  -0.00107   0.12178   0.12076  -2.06041
   D28       -1.81256   0.00262   0.00021   0.11908   0.11751  -1.69506
   D29        0.29218   0.00146   0.00001   0.09827   0.09652   0.38870
   D30        2.40523   0.00272   0.00015   0.12067   0.11903   2.52426
   D31        0.79770   0.00009   0.00062   0.07575   0.07654   0.87424
   D32        2.90245  -0.00106   0.00042   0.05494   0.05555   2.95800
   D33       -1.26769   0.00019   0.00057   0.07734   0.07807  -1.18962
   D34        2.49510   0.00087  -0.00006   0.08763   0.08753   2.58263
   D35       -1.68333  -0.00028  -0.00026   0.06682   0.06654  -1.61679
   D36        0.42971   0.00097  -0.00011   0.08922   0.08906   0.51877
   D37        0.35233   0.00118   0.00079   0.08950   0.09193   0.44426
   D38        2.45708   0.00002   0.00059   0.06869   0.07094   2.52802
   D39       -1.71306   0.00127   0.00073   0.09109   0.09346  -1.61961
   D40        0.55234  -0.00305   0.00260   0.03563   0.03711   0.58945
   D41       -1.56982  -0.01257   0.00139  -0.04773  -0.04523  -1.61505
   D42        2.63074  -0.00587   0.00151  -0.01548  -0.01359   2.61715
   D43        1.55590  -0.00707   0.00009  -0.04833  -0.04924   1.50666
   D44       -1.63859  -0.00200   0.00047   0.01990   0.01951  -1.61908
   D45       -2.78115  -0.00172   0.00038   0.03451   0.03464  -2.74651
   D46        0.30755   0.00335   0.00076   0.10274   0.10339   0.41094
   D47       -1.03164  -0.00066   0.00048   0.03473   0.03529  -0.99635
   D48        2.05705   0.00441   0.00086   0.10297   0.10404   2.16110
   D49       -0.58744   0.00566  -0.00048   0.06502   0.06358  -0.52386
   D50        2.50126   0.01073  -0.00010   0.13325   0.13233   2.63359
   D51        1.15133   0.00954  -0.00181   0.03690   0.03469   1.18601
   D52       -1.36877   0.00614   0.00034   0.06378   0.05996  -1.30881
   D53       -0.85816  -0.00145  -0.00217  -0.05025  -0.04951  -0.90767
   D54        2.90493  -0.00486  -0.00002  -0.02336  -0.02425   2.88069
   D55       -3.12699   0.00214  -0.00150  -0.03077  -0.02918   3.12701
   D56        0.63610  -0.00127   0.00065  -0.00388  -0.00392   0.63218
   D57        0.22266  -0.00020   0.00008  -0.07452  -0.07527   0.14739
   D58       -2.86684  -0.00510  -0.00031  -0.14158  -0.14301  -3.00986
   D59       -2.85124  -0.00009   0.00005   0.09670   0.09910  -2.75215
   D60        0.11976   0.00153   0.00019   0.06213   0.06311   0.18286
   D61        1.69832  -0.00139  -0.00002   0.10294   0.10322   1.80155
   D62       -0.52557   0.00556   0.00045   0.18532   0.18532  -0.34025
   D63        2.56385   0.01022   0.00083   0.25203   0.25331   2.81716
   D64       -0.45277   0.00230  -0.00056  -0.02266  -0.02251  -0.47527
   D65       -2.61746   0.00290  -0.00065   0.39831   0.39681  -2.22064
   D66        1.51419  -0.00818   0.00117  -0.02932  -0.02930   1.48489
   D67       -0.65050  -0.00759   0.00108   0.39166   0.39002  -0.26048
   D68       -3.02860   0.00847   0.00144   0.09450   0.10156  -2.92705
   D69        1.08989   0.00906   0.00135   0.51548   0.52088   1.61077
         Item               Value     Threshold  Converged?
 Maximum Force            0.040129     0.000450     NO 
 RMS     Force            0.006493     0.000300     NO 
 Maximum Displacement     0.875304     0.001800     NO 
 RMS     Displacement     0.280426     0.001200     NO 
 Predicted change in Energy=-2.660448D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 20:07:44 2021, MaxMem=  4294967296 cpu:        48.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.415592    1.636166    2.362522
      2          6           0       -4.067342    0.675584    1.375519
      3          1           0       -2.458256    1.266417    2.713502
      4          1           0       -4.051594    1.739932    3.233982
      5          1           0       -3.263954    2.613155    1.916043
      6          6           0       -3.187529    0.369162    0.180016
      7          8           0       -3.618511    0.478204   -0.957857
      8          8           0       -1.952045   -0.000033    0.346294
      9          1           0       -1.699579   -0.126320    1.263982
     10          7           0       -5.334736    1.206993    0.838960
     11          1           0       -4.270351   -0.273340    1.869042
     12          1           0       -6.008056    0.456508    0.749427
     13          1           0       -5.746201    1.864731    1.485168
     14          1           0       -4.977979    4.875627   -1.538222
     15          6           0       -5.738454    4.361017   -2.121030
     16          1           0       -7.547455    5.514615   -1.990053
     17          1           0       -6.195758    6.413861   -2.660329
     18          6           0       -6.684821    5.447569   -2.642999
     19          1           0       -7.089695    2.914534   -1.917106
     20          8           0       -4.501425    2.488948   -2.895370
     21          6           0       -4.937605    3.597324   -3.161244
     22          7           0       -6.385041    3.341175   -1.336334
     23          1           0       -6.956578    3.676360   -0.579660
     24          8           0       -4.695398    4.117412   -4.327360
     25          1           0       -7.076341    5.245678   -3.639337
     26          1           0       -5.291106    4.835718   -4.553882
     27         29           0       -5.184812    1.726032   -1.108934
     28         17           0       -6.863736    0.109882   -1.913020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523703   0.000000
     3  H    1.084617   2.174498   0.000000
     4  H    1.083839   2.141721   1.741793   0.000000
     5  H    1.084825   2.166051   1.760338   1.766312   0.000000
     6  C    2.533900   1.515649   2.784863   3.457214   2.838157
     7  O    3.522353   2.384334   3.930184   4.398981   3.597642
     8  O    2.980653   2.447497   2.731999   3.971690   3.318730
     9  H    2.694040   2.502357   2.148585   3.591069   3.221362
    10  N    2.487679   1.475324   3.433887   2.768864   2.724985
    11  H    2.149499   1.088685   2.523421   2.442167   3.057269
    12  H    3.273307   2.050941   4.136983   3.412907   3.679975
    13  H    2.500746   2.060258   3.560529   2.438364   2.628182
    14  H    5.305748   5.192254   6.119849   5.784868   4.470862
    15  C    5.737834   5.347979   6.611274   6.196106   5.047389
    16  H    7.145598   6.845033   8.128380   7.332108   6.482626
    17  H    7.468918   7.331169   8.327254   7.822145   6.632045
    18  C    7.090127   6.765465   8.002374   7.430973   6.365619
    19  H    5.783466   4.998890   6.753448   6.094544   5.424035
    20  O    5.436148   4.660173   6.093322   6.191311   4.969554
    21  C    6.055961   5.465907   6.789178   6.718172   5.435857
    22  N    5.040459   4.453229   6.010444   5.375569   4.566088
    23  H    5.035614   4.601637   6.073520   5.170353   4.581966
    24  O    7.249070   6.690550   7.918757   7.952408   6.579658
    25  H    7.902657   7.422171   8.804533   8.287453   7.233722
    26  H    7.848015   7.345890   8.577867   8.471783   7.135058
    27  Cu   3.897336   2.919706   4.717666   4.488351   3.691500
    28  Cl   5.700833   4.353657   6.492344   6.087433   5.821214
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221634   0.000000
     8  O    1.300144   2.169477   0.000000
     9  H    1.906432   2.997385   0.960124   0.000000
    10  N    2.397221   2.589423   3.625221   3.895220   0.000000
    11  H    2.106685   2.996844   2.787113   2.645105   2.094128
    12  H    2.878755   2.936871   4.101484   4.378063   1.012227
    13  H    3.238356   3.523903   4.378356   4.515347   1.009707
    14  H    5.144538   4.639213   6.039845   6.604523   4.386017
    15  C    5.266587   4.574207   6.280393   6.921489   4.344237
    16  H    7.084761   6.470507   8.196247   8.752516   5.608480
    17  H    7.324984   6.691236   8.257537   8.853802   6.332287
    18  C    6.781643   6.077544   7.810980   8.437143   5.650598
    19  H    5.109182   4.347986   6.325593   6.958410   3.686662
    20  O    3.959522   2.928581   4.816924   5.655986   4.035225
    21  C    4.964656   4.040276   5.844430   6.628194   4.676861
    22  N    4.621283   3.999192   5.800548   6.382689   3.223318
    23  H    5.071528   4.638311   6.278424   6.745030   3.277290
    24  O    6.053056   5.075142   6.806055   7.631992   5.964072
    25  H    7.313735   6.471146   8.346326   9.044914   6.276887
    26  H    6.839952   5.892104   7.651505   8.447983   6.500176
    27  Cu   2.737083   2.008282   3.943066   4.605300   2.021427
    28  Cl   4.238221   3.402863   5.407521   6.067755   3.333899
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.192222   0.000000
    13  H    2.626184   1.610272   0.000000
    14  H    6.214663   5.081634   4.335498   0.000000
    15  C    6.289139   4.853597   4.385905   1.087571   0.000000
    16  H    7.689762   5.954741   5.351946   2.686013   2.149518
    17  H    8.303075   6.866712   6.171048   2.260150   2.171207
    18  C    7.675740   6.072665   5.546124   2.112099   1.532533
    19  H    5.696154   3.784473   3.805593   2.906679   1.989912
    20  O    5.512101   4.436812   4.596546   2.786609   2.373708
    21  C    6.382088   5.128737   5.024425   2.066372   1.518761
    22  N    5.273620   3.579640   3.247903   2.091681   1.440105
    23  H    5.367689   3.610210   3.001754   2.504383   2.080481
    24  O    7.606232   6.395237   6.321728   2.904141   2.452591
    25  H    8.287061   6.583209   6.281770   2.992449   2.208580
    26  H    8.270330   6.914954   6.745665   3.032136   2.518776
    27  Cu   3.701631   2.396440   2.657774   3.185438   2.876457
    28  Cl   4.601793   2.817971   3.984478   5.138957   4.402463
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.756417   0.000000
    18  C    1.083961   1.083146   0.000000
    19  H    2.641076   3.687383   2.665916   0.000000
    20  O    4.387774   4.281466   3.685695   2.799512   0.000000
    21  C    3.443692   3.125180   2.597066   2.577900   1.220425
    22  N    2.549980   3.351148   2.496826   1.007896   2.589381
    23  H    2.391134   3.521639   2.732837   1.544947   3.577742
    24  O    3.943274   3.209945   2.926464   3.604011   2.177180
    25  H    1.736207   1.760266   1.089375   2.898360   3.844898
    26  H    3.482131   2.625733   2.443006   3.725380   2.980198
    27  Cu   4.551023   5.040296   4.295721   2.386265   2.059227
    28  Cl   5.448352   6.383167   5.390342   2.813743   3.493634
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.343284   0.000000
    23  H    3.278273   1.005763   0.000000
    24  O    1.299608   3.521885   4.399172   0.000000
    25  H    2.742232   3.067385   3.440745   2.723095   0.000000
    26  H    1.896845   3.712542   4.462326   0.960282   2.047322
    27  Cu   2.788337   2.025080   2.687576   4.039368   4.729560
    28  Cl   4.174960   3.317072   3.808706   5.156649   5.422340
                   26         27         28
    26  H    0.000000
    27  Cu   4.642102   0.000000
    28  Cl   5.637450   2.465214   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.14D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.195369    1.632929   -1.340191
      2          6           0       -2.849211    0.293082   -0.702496
      3          1           0       -4.047835    2.100584   -0.859573
      4          1           0       -3.466021    1.476090   -2.377908
      5          1           0       -2.355476    2.317879   -1.292580
      6          6           0       -2.581331    0.398153    0.785587
      7          8           0       -1.567309   -0.077333    1.273502
      8          8           0       -3.420694    1.011647    1.566273
      9          1           0       -4.223445    1.304018    1.128154
     10          7           0       -1.646166   -0.313146   -1.303955
     11          1           0       -3.683062   -0.396091   -0.824843
     12          1           0       -1.772097   -1.314455   -1.382209
     13          1           0       -1.515656    0.018350   -2.248723
     14          1           0        2.069583    1.954623   -0.767692
     15          6           0        2.458329    0.946717   -0.641943
     16          1           0        3.808350    0.564081   -2.270273
     17          1           0        4.266549    1.953488   -1.298366
     18          6           0        3.861300    0.949794   -1.258645
     19          1           0        1.981611   -0.932983   -1.088280
     20          8           0        1.337018    0.291914    1.345111
     21          6           0        2.372795    0.713498    0.856365
     22          7           0        1.563001   -0.024909   -1.214859
     23          1           0        1.485863   -0.002298   -2.217405
     24          8           0        3.384972    0.974250    1.628691
     25          1           0        4.572870    0.315419   -0.731413
     26          1           0        4.219837    1.023674    1.156779
     27         29           0       -0.066368   -0.294715   -0.042977
     28         17           0        0.170280   -2.745772    0.073628
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7521672      0.3230040      0.3014971
 Leave Link  202 at Wed Jul 14 20:07:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0339850778 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2180
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.14D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    295.270 Ang**2
 GePol: Cavity volume                                =    304.402 Ang**3
 Leave Link  301 at Wed Jul 14 20:07:45 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.41D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.48D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 20:07:47 2021, MaxMem=  4294967296 cpu:        28.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 20:07:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997913   -0.060592   -0.015823   -0.015737 Ang=  -7.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03916918734    
 Leave Link  401 at Wed Jul 14 20:08:02 2021, MaxMem=  4294967296 cpu:       227.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14257200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2167.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   1927    615.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2167.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.57D-11 for   1824   1780.
 E= -2747.34205549675    
 DIIS: error= 3.73D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.34205549675     IErMin= 1 ErrMin= 3.73D-02
 ErrMax= 3.73D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 2.39D+00
 IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.46D-02 MaxDP=1.20D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.23D-02    CP:  1.72D+00
 E= -2745.48083611329     Delta-E=        1.861219383457 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.93D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.34205549675     IErMin= 1 ErrMin= 3.73D-02
 ErrMax= 6.93D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D+01 BMatP= 2.39D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D+00 0.118D+00
 Coeff:      0.882D+00 0.118D+00
 Gap=     0.315 Goal=   None    Shift=    0.000
 Gap=     0.369 Goal=   None    Shift=    0.000
 RMSDP=1.63D-01 MaxDP=2.23D+01 DE= 1.86D+00 OVMax= 3.65D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.62D-02    CP:  7.32D-01  1.21D-01
 E= -2747.46493945265     Delta-E=       -1.984103339356 Rises=F Damp=F
 DIIS: error= 1.80D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46493945265     IErMin= 3 ErrMin= 1.80D-02
 ErrMax= 1.80D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.13D-01 BMatP= 2.39D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-01 0.157D+00 0.779D+00
 Coeff:      0.638D-01 0.157D+00 0.779D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=1.58D-02 MaxDP=2.67D+00 DE=-1.98D+00 OVMax= 5.86D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.96D-03    CP:  8.06D-01  2.80D-01  1.22D+00
 E= -2747.56139021905     Delta-E=       -0.096450766399 Rises=F Damp=F
 DIIS: error= 1.80D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56139021905     IErMin= 4 ErrMin= 1.80D-03
 ErrMax= 1.80D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-02 BMatP= 9.13D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-02 0.888D-02 0.101D+00 0.896D+00
 Coeff:     -0.523D-02 0.888D-02 0.101D+00 0.896D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.72D-03 MaxDP=4.65D-01 DE=-9.65D-02 OVMax= 2.31D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.73D-03    CP:  8.17D-01  2.93D-01  1.28D+00  1.07D+00
 E= -2747.56446560223     Delta-E=       -0.003075383180 Rises=F Damp=F
 DIIS: error= 7.97D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56446560223     IErMin= 5 ErrMin= 7.97D-04
 ErrMax= 7.97D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.21D-03 BMatP= 1.56D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-02-0.430D-02 0.308D-01 0.358D+00 0.618D+00
 Coeff:     -0.316D-02-0.430D-02 0.308D-01 0.358D+00 0.618D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=7.69D-04 MaxDP=1.01D-01 DE=-3.08D-03 OVMax= 9.04D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.36D-04    CP:  8.18D-01  2.93D-01  1.30D+00  1.09D+00  9.39D-01
 E= -2747.56588951370     Delta-E=       -0.001423911469 Rises=F Damp=F
 DIIS: error= 4.96D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.56588951370     IErMin= 6 ErrMin= 4.96D-04
 ErrMax= 4.96D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-03 BMatP= 6.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-02-0.235D-02 0.161D-01-0.224D-01 0.119D+00 0.891D+00
 Coeff:     -0.108D-02-0.235D-02 0.161D-01-0.224D-01 0.119D+00 0.891D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.05D-04 MaxDP=9.36D-02 DE=-1.42D-03 OVMax= 9.66D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.76D-04    CP:  8.12D-01  2.86D-01  1.30D+00  1.07D+00  9.24D-01
                    CP:  1.35D+00
 E= -2747.56632207424     Delta-E=       -0.000432560541 Rises=F Damp=F
 DIIS: error= 4.67D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.56632207424     IErMin= 7 ErrMin= 4.67D-04
 ErrMax= 4.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-04 BMatP= 1.03D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.993D-04-0.175D-03 0.172D-02-0.677D-01-0.769D-01 0.201D+00
 Coeff-Com:  0.942D+00
 Coeff:      0.993D-04-0.175D-03 0.172D-02-0.677D-01-0.769D-01 0.201D+00
 Coeff:      0.942D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=4.30D-02 DE=-4.33D-04 OVMax= 9.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  8.10D-01  2.84D-01  1.30D+00  1.07D+00  9.29D-01
                    CP:  1.46D+00  1.48D+00
 E= -2747.56659919598     Delta-E=       -0.000277121738 Rises=F Damp=F
 DIIS: error= 4.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.56659919598     IErMin= 7 ErrMin= 4.67D-04
 ErrMax= 4.71D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-04 BMatP= 2.09D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-03 0.371D-03-0.357D-02-0.675D-02-0.376D-01-0.176D+00
 Coeff-Com:  0.280D+00 0.944D+00
 Coeff:      0.249D-03 0.371D-03-0.357D-02-0.675D-02-0.376D-01-0.176D+00
 Coeff:      0.280D+00 0.944D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=1.86D-02 DE=-2.77D-04 OVMax= 8.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.87D-05    CP:  8.09D-01  2.83D-01  1.30D+00  1.07D+00  9.43D-01
                    CP:  1.55D+00  1.85D+00  1.67D+00
 E= -2747.56682701252     Delta-E=       -0.000227816539 Rises=F Damp=F
 DIIS: error= 4.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.56682701252     IErMin= 9 ErrMin= 4.31D-04
 ErrMax= 4.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.20D-05 BMatP= 1.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-04 0.215D-03-0.143D-02 0.281D-01 0.300D-01-0.133D+00
 Coeff-Com: -0.413D+00 0.212D+00 0.128D+01
 Coeff:      0.349D-04 0.215D-03-0.143D-02 0.281D-01 0.300D-01-0.133D+00
 Coeff:     -0.413D+00 0.212D+00 0.128D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=2.80D-02 DE=-2.28D-04 OVMax= 1.19D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.70D-05    CP:  8.09D-01  2.84D-01  1.30D+00  1.07D+00  9.66D-01
                    CP:  1.67D+00  2.27D+00  2.60D+00  2.23D+00
 E= -2747.56711149426     Delta-E=       -0.000284481748 Rises=F Damp=F
 DIIS: error= 3.78D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.56711149426     IErMin=10 ErrMin= 3.78D-04
 ErrMax= 3.78D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.73D-05 BMatP= 9.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-03-0.428D-03 0.482D-02 0.186D-01 0.713D-01 0.226D+00
 Coeff-Com: -0.648D+00-0.141D+01 0.657D+00 0.209D+01
 Coeff:     -0.350D-03-0.428D-03 0.482D-02 0.186D-01 0.713D-01 0.226D+00
 Coeff:     -0.648D+00-0.141D+01 0.657D+00 0.209D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.57D-04 MaxDP=7.24D-02 DE=-2.84D-04 OVMax= 2.90D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.49D-04    CP:  8.08D-01  2.84D-01  1.30D+00  1.07D+00  1.01D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.56761200693     Delta-E=       -0.000500512671 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.56761200693     IErMin=11 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-05 BMatP= 6.73D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-03-0.322D-03 0.247D-02-0.246D-02 0.181D-01 0.160D+00
 Coeff-Com:  0.912D-01-0.591D+00-0.593D+00 0.641D+00 0.127D+01
 Coeff:     -0.276D-03-0.322D-03 0.247D-02-0.246D-02 0.181D-01 0.160D+00
 Coeff:      0.912D-01-0.591D+00-0.593D+00 0.641D+00 0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.60D-04 MaxDP=4.82D-02 DE=-5.01D-04 OVMax= 1.83D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-04    CP:  8.08D-01  2.85D-01  1.30D+00  1.07D+00  1.04D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00
 E= -2747.56778973417     Delta-E=       -0.000177727233 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.56778973417     IErMin=12 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-05 BMatP= 2.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-03-0.771D-04-0.100D-02 0.180D-03-0.812D-02-0.206D-01
 Coeff-Com:  0.299D+00 0.278D+00-0.515D+00-0.508D+00 0.434D+00 0.104D+01
 Coeff:     -0.125D-03-0.771D-04-0.100D-02 0.180D-03-0.812D-02-0.206D-01
 Coeff:      0.299D+00 0.278D+00-0.515D+00-0.508D+00 0.434D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.25D-02 DE=-1.78D-04 OVMax= 8.62D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.30D-05    CP:  8.08D-01  2.86D-01  1.30D+00  1.07D+00  1.07D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  1.37D+00
 E= -2747.56783406285     Delta-E=       -0.000044328679 Rises=F Damp=F
 DIIS: error= 5.97D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.56783406285     IErMin=13 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-06 BMatP= 1.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-04 0.728D-04-0.673D-03 0.949D-03-0.152D-02-0.271D-01
 Coeff-Com: -0.259D-01 0.941D-01 0.105D+00-0.118D+00-0.392D+00 0.187D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.312D-04 0.728D-04-0.673D-03 0.949D-03-0.152D-02-0.271D-01
 Coeff:     -0.259D-01 0.941D-01 0.105D+00-0.118D+00-0.392D+00 0.187D+00
 Coeff:      0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.72D-02 DE=-4.43D-05 OVMax= 6.97D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  8.08D-01  2.86D-01  1.30D+00  1.07D+00  1.09D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.70D+00  1.67D+00
 E= -2747.56784830291     Delta-E=       -0.000014240068 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.56784830291     IErMin=14 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-07 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-05-0.385D-05 0.130D-03 0.100D-02 0.375D-02 0.501D-02
 Coeff-Com: -0.644D-01-0.649D-01 0.100D+00 0.112D+00-0.143D+00-0.165D+00
 Coeff-Com:  0.280D+00 0.935D+00
 Coeff:      0.459D-05-0.385D-05 0.130D-03 0.100D-02 0.375D-02 0.501D-02
 Coeff:     -0.644D-01-0.649D-01 0.100D+00 0.112D+00-0.143D+00-0.165D+00
 Coeff:      0.280D+00 0.935D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.36D-05 MaxDP=7.36D-03 DE=-1.42D-05 OVMax= 1.61D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.05D-06    CP:  8.08D-01  2.86D-01  1.30D+00  1.07D+00  1.09D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.75D+00  2.06D+00  1.64D+00
 E= -2747.56785011591     Delta-E=       -0.000001812992 Rises=F Damp=F
 DIIS: error= 2.25D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.56785011591     IErMin=15 ErrMin= 2.25D-05
 ErrMax= 2.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.06D-07 BMatP= 8.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05-0.136D-04 0.361D-03-0.162D-03 0.119D-02 0.781D-02
 Coeff-Com: -0.105D-01-0.382D-01 0.450D-02 0.588D-01 0.530D-01-0.946D-01
 Coeff-Com: -0.237D+00 0.187D+00 0.107D+01
 Coeff:     -0.232D-05-0.136D-04 0.361D-03-0.162D-03 0.119D-02 0.781D-02
 Coeff:     -0.105D-01-0.382D-01 0.450D-02 0.588D-01 0.530D-01-0.946D-01
 Coeff:     -0.237D+00 0.187D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.66D-05 MaxDP=4.37D-03 DE=-1.81D-06 OVMax= 7.81D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.61D-06    CP:  8.08D-01  2.86D-01  1.30D+00  1.07D+00  1.10D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.77D+00  2.31D+00  2.12D+00  1.74D+00
 E= -2747.56785127583     Delta-E=       -0.000001159920 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.56785127583     IErMin=16 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-07 BMatP= 5.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-05-0.131D-05-0.222D-03-0.701D-03-0.374D-02-0.972D-02
 Coeff-Com:  0.602D-01 0.838D-01-0.853D-01-0.127D+00 0.951D-01 0.162D+00
 Coeff-Com: -0.207D+00-0.692D+00 0.950D-03 0.173D+01
 Coeff:     -0.134D-05-0.131D-05-0.222D-03-0.701D-03-0.374D-02-0.972D-02
 Coeff:      0.602D-01 0.838D-01-0.853D-01-0.127D+00 0.951D-01 0.162D+00
 Coeff:     -0.207D+00-0.692D+00 0.950D-03 0.173D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=2.88D-03 DE=-1.16D-06 OVMax= 1.16D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.22D-06    CP:  8.08D-01  2.85D-01  1.30D+00  1.08D+00  1.10D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  1.82D+00  2.47D+00  2.64D+00  2.98D+00
                    CP:  3.00D+00
 E= -2747.56785271134     Delta-E=       -0.000001435509 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.56785271134     IErMin=17 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-07 BMatP= 3.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-05 0.106D-04-0.667D-03-0.654D-03-0.469D-02-0.162D-01
 Coeff-Com:  0.644D-01 0.116D+00-0.863D-01-0.178D+00 0.239D-01 0.267D+00
 Coeff-Com:  0.103D+00-0.752D+00-0.118D+01 0.137D+01 0.127D+01
 Coeff:      0.131D-05 0.106D-04-0.667D-03-0.654D-03-0.469D-02-0.162D-01
 Coeff:      0.644D-01 0.116D+00-0.863D-01-0.178D+00 0.239D-01 0.267D+00
 Coeff:      0.103D+00-0.752D+00-0.118D+01 0.137D+01 0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=3.42D-03 DE=-1.44D-06 OVMax= 1.51D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  8.08D-01  2.85D-01  1.30D+00  1.08D+00  1.10D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.89D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.56785382250     Delta-E=       -0.000001111161 Rises=F Damp=F
 DIIS: error= 6.87D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.56785382250     IErMin=18 ErrMin= 6.87D-06
 ErrMax= 6.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-08 BMatP= 2.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-05 0.573D-05-0.114D-03 0.103D-03 0.301D-05-0.188D-02
 Coeff-Com: -0.794D-02 0.620D-03 0.129D-01 0.445D-02-0.390D-01 0.724D-02
 Coeff-Com:  0.125D+00 0.116D+00-0.327D+00-0.453D+00 0.326D+00 0.124D+01
 Coeff:      0.318D-05 0.573D-05-0.114D-03 0.103D-03 0.301D-05-0.188D-02
 Coeff:     -0.794D-02 0.620D-03 0.129D-01 0.445D-02-0.390D-01 0.724D-02
 Coeff:      0.125D+00 0.116D+00-0.327D+00-0.453D+00 0.326D+00 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.59D-03 DE=-1.11D-06 OVMax= 9.46D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  8.08D-01  2.85D-01  1.30D+00  1.07D+00  1.10D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.92D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.64D+00
 E= -2747.56785407519     Delta-E=       -0.000000252697 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.56785407519     IErMin=19 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.36D-09 BMatP= 4.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-06-0.306D-05 0.149D-03 0.247D-03 0.110D-02 0.281D-02
 Coeff-Com: -0.163D-01-0.244D-01 0.238D-01 0.398D-01-0.146D-01-0.588D-01
 Coeff-Com: -0.379D-02 0.168D+00 0.181D+00-0.343D+00-0.178D+00 0.208D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.227D-06-0.306D-05 0.149D-03 0.247D-03 0.110D-02 0.281D-02
 Coeff:     -0.163D-01-0.244D-01 0.238D-01 0.398D-01-0.146D-01-0.588D-01
 Coeff:     -0.379D-02 0.168D+00 0.181D+00-0.343D+00-0.178D+00 0.208D+00
 Coeff:      0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.52D-06 MaxDP=6.52D-04 DE=-2.53D-07 OVMax= 2.09D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  8.08D-01  2.85D-01  1.30D+00  1.07D+00  1.10D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.93D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00  1.25D+00
 E= -2747.56785408946     Delta-E=       -0.000000014264 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785408946     IErMin=20 ErrMin= 4.30D-07
 ErrMax= 4.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-09 BMatP= 7.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-06-0.836D-06 0.245D-04-0.146D-04 0.546D-04 0.550D-03
 Coeff-Com:  0.465D-03-0.153D-02-0.107D-02 0.751D-03 0.423D-02-0.241D-02
 Coeff-Com: -0.120D-01-0.787D-02 0.427D-01 0.480D-01-0.448D-01-0.176D+00
 Coeff-Com:  0.393D-01 0.111D+01
 Coeff:     -0.536D-06-0.836D-06 0.245D-04-0.146D-04 0.546D-04 0.550D-03
 Coeff:      0.465D-03-0.153D-02-0.107D-02 0.751D-03 0.423D-02-0.241D-02
 Coeff:     -0.120D-01-0.787D-02 0.427D-01 0.480D-01-0.448D-01-0.176D+00
 Coeff:      0.393D-01 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=3.83D-04 DE=-1.43D-08 OVMax= 3.71D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.56785409038     Delta-E=       -0.000000000919 Rises=F Damp=F
 DIIS: error= 3.09D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409038     IErMin=20 ErrMin= 3.09D-07
 ErrMax= 3.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-10 BMatP= 1.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-06-0.240D-04-0.358D-04-0.149D-03-0.340D-03 0.256D-02
 Coeff-Com:  0.360D-02-0.399D-02-0.608D-02 0.252D-02 0.937D-02 0.610D-03
 Coeff-Com: -0.266D-01-0.298D-01 0.609D-01 0.273D-01-0.489D-01-0.183D+00
 Coeff-Com:  0.110D+00 0.108D+01
 Coeff:     -0.172D-06-0.240D-04-0.358D-04-0.149D-03-0.340D-03 0.256D-02
 Coeff:      0.360D-02-0.399D-02-0.608D-02 0.252D-02 0.937D-02 0.610D-03
 Coeff:     -0.266D-01-0.298D-01 0.609D-01 0.273D-01-0.489D-01-0.183D+00
 Coeff:      0.110D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=7.58D-05 DE=-9.19D-10 OVMax= 1.19D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  1.00D+00
 E= -2747.56785409077     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 2.62D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409077     IErMin=20 ErrMin= 2.62D-07
 ErrMax= 2.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-10 BMatP= 2.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-05 0.616D-05 0.532D-06-0.801D-04-0.147D-03 0.177D-03
 Coeff-Com:  0.211D-03 0.135D-03-0.881D-03 0.304D-03 0.242D-02 0.104D-02
 Coeff-Com: -0.112D-01-0.857D-02 0.127D-01 0.417D-01-0.291D-01-0.261D+00
 Coeff-Com:  0.845D-01 0.117D+01
 Coeff:     -0.558D-05 0.616D-05 0.532D-06-0.801D-04-0.147D-03 0.177D-03
 Coeff:      0.211D-03 0.135D-03-0.881D-03 0.304D-03 0.242D-02 0.104D-02
 Coeff:     -0.112D-01-0.857D-02 0.127D-01 0.417D-01-0.291D-01-0.261D+00
 Coeff:      0.845D-01 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.32D-07 MaxDP=8.35D-05 DE=-3.97D-10 OVMax= 1.05D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  1.00D+00  6.72D-01
 E= -2747.56785409109     Delta-E=       -0.000000000315 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409109     IErMin=20 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.878D-05 0.127D-04-0.550D-04-0.364D-03-0.236D-03 0.720D-03
 Coeff-Com:  0.639D-03-0.769D-03-0.113D-02 0.868D-03 0.403D-02 0.126D-02
 Coeff-Com: -0.130D-01-0.606D-03 0.221D-01 0.349D-01-0.102D+00-0.298D+00
 Coeff-Com:  0.282D+00 0.107D+01
 Coeff:      0.878D-05 0.127D-04-0.550D-04-0.364D-03-0.236D-03 0.720D-03
 Coeff:      0.639D-03-0.769D-03-0.113D-02 0.868D-03 0.403D-02 0.126D-02
 Coeff:     -0.130D-01-0.606D-03 0.221D-01 0.349D-01-0.102D+00-0.298D+00
 Coeff:      0.282D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=5.94D-05 DE=-3.15D-10 OVMax= 9.61D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.12D-08    CP:  1.00D+00  3.85D-01  1.55D+00
 E= -2747.56785409120     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409120     IErMin=20 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-11 BMatP= 5.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-05 0.873D-07 0.891D-04 0.583D-04-0.164D-03-0.289D-03
 Coeff-Com:  0.194D-03 0.418D-03 0.156D-03-0.461D-03 0.120D-02 0.350D-02
 Coeff-Com: -0.302D-02-0.147D-01 0.779D-02 0.103D+00-0.176D-01-0.503D+00
 Coeff-Com:  0.545D-01 0.137D+01
 Coeff:     -0.159D-05 0.873D-07 0.891D-04 0.583D-04-0.164D-03-0.289D-03
 Coeff:      0.194D-03 0.418D-03 0.156D-03-0.461D-03 0.120D-02 0.350D-02
 Coeff:     -0.302D-02-0.147D-01 0.779D-02 0.103D+00-0.176D-01-0.503D+00
 Coeff:      0.545D-01 0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=1.64D-05 DE=-1.14D-10 OVMax= 1.02D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  4.34D-01  1.55D+00  1.20D+00
 E= -2747.56785409124     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409124     IErMin=20 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-11 BMatP= 3.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-05 0.173D-03 0.279D-03-0.318D-03-0.519D-03 0.290D-03
 Coeff-Com:  0.775D-03-0.413D-03-0.275D-02-0.182D-02 0.969D-02 0.113D-02
 Coeff-Com: -0.156D-01-0.261D-01 0.745D-01 0.210D+00-0.264D+00-0.755D+00
 Coeff-Com:  0.306D+00 0.146D+01
 Coeff:     -0.921D-05 0.173D-03 0.279D-03-0.318D-03-0.519D-03 0.290D-03
 Coeff:      0.775D-03-0.413D-03-0.275D-02-0.182D-02 0.969D-02 0.113D-02
 Coeff:     -0.156D-01-0.261D-01 0.745D-01 0.210D+00-0.264D+00-0.755D+00
 Coeff:      0.306D+00 0.146D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.64D-08 MaxDP=9.63D-06 DE=-3.91D-11 OVMax= 1.26D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.65D-08    CP:  1.00D+00  5.47D-01  1.61D+00  1.12D+00  1.30D+00
 E= -2747.56785409136     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 9.66D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409136     IErMin=20 ErrMin= 9.66D-08
 ErrMax= 9.66D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-11 BMatP= 2.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04 0.262D-04-0.399D-04 0.978D-04 0.216D-04-0.236D-03
 Coeff-Com: -0.439D-03-0.284D-03-0.655D-03-0.126D-02 0.235D-02 0.902D-02
 Coeff-Com: -0.761D-02-0.642D-01 0.150D-01 0.345D+00-0.551D-01-0.998D+00
 Coeff-Com: -0.336D-01 0.179D+01
 Coeff:      0.351D-04 0.262D-04-0.399D-04 0.978D-04 0.216D-04-0.236D-03
 Coeff:     -0.439D-03-0.284D-03-0.655D-03-0.126D-02 0.235D-02 0.902D-02
 Coeff:     -0.761D-02-0.642D-01 0.150D-01 0.345D+00-0.551D-01-0.998D+00
 Coeff:     -0.336D-01 0.179D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.05D-05 DE=-1.15D-10 OVMax= 1.47D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.50D-08    CP:  1.00D+00  6.83D-01  1.68D+00  1.73D+00  1.05D+00
                    CP:  2.09D+00
 E= -2747.56785409132     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56785409136     IErMin=20 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.633D-04-0.678D-05 0.128D-03 0.235D-04-0.204D-03 0.149D-04
 Coeff-Com:  0.735D-03 0.865D-03-0.356D-02-0.471D-03 0.688D-02 0.838D-02
 Coeff-Com: -0.392D-01-0.675D-01 0.191D+00 0.247D+00-0.486D+00-0.458D+00
 Coeff-Com:  0.560D+00 0.104D+01
 Coeff:     -0.633D-04-0.678D-05 0.128D-03 0.235D-04-0.204D-03 0.149D-04
 Coeff:      0.735D-03 0.865D-03-0.356D-02-0.471D-03 0.688D-02 0.838D-02
 Coeff:     -0.392D-01-0.675D-01 0.191D+00 0.247D+00-0.486D+00-0.458D+00
 Coeff:      0.560D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.91D-08 MaxDP=1.32D-05 DE= 3.09D-11 OVMax= 6.76D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  7.88D-01  1.61D+00  1.74D+00  1.42D+00
                    CP:  2.29D+00  1.30D+00
 E= -2747.56785409134     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.56785409136     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-12 BMatP= 3.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-04-0.566D-04 0.226D-04 0.178D-03 0.272D-03-0.169D-04
 Coeff-Com: -0.185D-03-0.128D-03-0.442D-03-0.771D-03 0.352D-02 0.670D-02
 Coeff-Com: -0.229D-01-0.449D-01 0.110D+00 0.173D+00-0.183D+00-0.469D+00
 Coeff-Com:  0.449D+00 0.978D+00
 Coeff:     -0.305D-04-0.566D-04 0.226D-04 0.178D-03 0.272D-03-0.169D-04
 Coeff:     -0.185D-03-0.128D-03-0.442D-03-0.771D-03 0.352D-02 0.670D-02
 Coeff:     -0.229D-01-0.449D-01 0.110D+00 0.173D+00-0.183D+00-0.469D+00
 Coeff:      0.449D+00 0.978D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.64D-08 MaxDP=6.72D-06 DE=-1.91D-11 OVMax= 3.49D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  8.31D-01  1.61D+00  1.63D+00  1.70D+00
                    CP:  2.37D+00  1.41D+00  1.54D+00
 E= -2747.56785409148     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 8.79D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56785409148     IErMin=20 ErrMin= 8.79D-09
 ErrMax= 8.79D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-04 0.112D-04 0.642D-04 0.339D-04-0.176D-03-0.298D-03
 Coeff-Com:  0.702D-03 0.200D-03-0.148D-02-0.953D-03 0.970D-02 0.516D-03
 Coeff-Com: -0.510D-01 0.669D-02 0.171D+00-0.509D-01-0.225D+00 0.256D-01
 Coeff-Com:  0.214D+00 0.902D+00
 Coeff:     -0.248D-04 0.112D-04 0.642D-04 0.339D-04-0.176D-03-0.298D-03
 Coeff:      0.702D-03 0.200D-03-0.148D-02-0.953D-03 0.970D-02 0.516D-03
 Coeff:     -0.510D-01 0.669D-02 0.171D+00-0.509D-01-0.225D+00 0.256D-01
 Coeff:      0.214D+00 0.902D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.88D-08 MaxDP=8.68D-06 DE=-1.35D-10 OVMax= 7.49D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.03D-09    CP:  1.00D+00  7.87D-01  1.68D+00  1.73D+00  1.60D+00
                    CP:  2.44D+00  1.48D+00  1.54D+00  1.33D+00
 E= -2747.56785409143     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 4.33D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56785409148     IErMin=20 ErrMin= 4.33D-09
 ErrMax= 4.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.60D-14 BMatP= 2.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-05-0.910D-05-0.426D-04-0.647D-04-0.727D-04 0.412D-03
 Coeff-Com:  0.139D-03-0.856D-03-0.107D-02 0.583D-02 0.544D-02-0.291D-01
 Coeff-Com: -0.208D-01 0.866D-01 0.881D-02-0.723D-01-0.556D-01-0.364D-01
 Coeff-Com:  0.439D+00 0.670D+00
 Coeff:      0.903D-05-0.910D-05-0.426D-04-0.647D-04-0.727D-04 0.412D-03
 Coeff:      0.139D-03-0.856D-03-0.107D-02 0.583D-02 0.544D-02-0.291D-01
 Coeff:     -0.208D-01 0.866D-01 0.881D-02-0.723D-01-0.556D-01-0.364D-01
 Coeff:      0.439D+00 0.670D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=3.17D-06 DE= 4.64D-11 OVMax= 1.68D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.02D-09    CP:  1.00D+00  7.69D-01  1.71D+00  1.75D+00  1.59D+00
                    CP:  2.48D+00  1.51D+00  1.53D+00  1.45D+00  9.76D-01
 E= -2747.56785409132     Delta-E=        0.000000000114 Rises=F Damp=F
 DIIS: error= 1.54D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.56785409148     IErMin=20 ErrMin= 1.54D-09
 ErrMax= 1.54D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-15 BMatP= 6.60D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-05-0.461D-05-0.248D-05 0.320D-04 0.106D-03-0.380D-04
 Coeff-Com: -0.391D-03-0.111D-03 0.264D-02 0.159D-02-0.116D-01-0.697D-02
 Coeff-Com:  0.264D-01 0.105D-01-0.240D-01-0.190D-01-0.190D-01 0.389D-01
 Coeff-Com:  0.251D+00 0.750D+00
 Coeff:     -0.444D-05-0.461D-05-0.248D-05 0.320D-04 0.106D-03-0.380D-04
 Coeff:     -0.391D-03-0.111D-03 0.264D-02 0.159D-02-0.116D-01-0.697D-02
 Coeff:      0.264D-01 0.105D-01-0.240D-01-0.190D-01-0.190D-01 0.389D-01
 Coeff:      0.251D+00 0.750D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.25D-09 MaxDP=6.28D-07 DE= 1.14D-10 OVMax= 3.63D-08

 Error on total polarization charges =  0.01541
 SCF Done:  E(UBHandHLYP) =  -2747.56785409     A.U. after   31 cycles
            NFock= 31  Conv=0.32D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739227543140D+03 PE=-9.642686813419D+03 EE= 2.587857431110D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 20:12:36 2021, MaxMem=  4294967296 cpu:      4352.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13616027D+03


 **** Warning!!: The largest beta MO coefficient is  0.13590633D+03

 Leave Link  801 at Wed Jul 14 20:12:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 20:12:37 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 20:12:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 20:17:03 2021, MaxMem=  4294967296 cpu:      4175.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 1.93D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.94D+00 6.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.26D-01 7.72D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-03 4.80D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-05 6.00D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-07 4.43D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-09 3.49D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.85D-11 2.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D-13 2.26D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-15 3.66D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.69D-15 4.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 20:34:24 2021, MaxMem=  4294967296 cpu:     16653.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 14 20:34:34 2021, MaxMem=  4294967296 cpu:       143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 20:34:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 20:38:01 2021, MaxMem=  4294967296 cpu:      3317.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.87761918D-01 5.05721338D+00-4.50905924D+00
 Polarizability= 1.75108712D+02-1.94228928D+00 1.45582834D+02
                -5.01122697D-01-1.30158248D+00 1.44304615D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000704063    0.000460584    0.000039537
      2        6          -0.001456870   -0.000618547    0.000353789
      3        1          -0.000354897   -0.000100547   -0.000324002
      4        1          -0.000718712    0.000400574   -0.000057866
      5        1           0.000157465    0.000370188   -0.000513281
      6        6          -0.000387421    0.002014566   -0.000542599
      7        8           0.004007576    0.005047042   -0.000351999
      8        8          -0.001143574   -0.004883606    0.000348204
      9        1           0.000051782    0.000148128    0.000131559
     10        7          -0.001823737   -0.003288555    0.004302173
     11        1           0.003165664   -0.000130985    0.000643904
     12        1          -0.000432146   -0.000036037    0.001383907
     13        1           0.001763354    0.001741077   -0.000739869
     14        1           0.000396257   -0.004838282    0.005837348
     15        6           0.003673953    0.020331005   -0.009326478
     16        1           0.001149367    0.001701083    0.001336104
     17        1           0.000568939    0.000114333   -0.000467120
     18        6          -0.001895341   -0.002050073   -0.006118133
     19        1          -0.004492998   -0.005631577   -0.005369081
     20        8           0.002306954    0.000959679    0.002635823
     21        6          -0.004274055   -0.000860283   -0.000611028
     22        7          -0.013040535   -0.018953492    0.002407932
     23        1           0.009421045    0.009652755    0.009175600
     24        8          -0.000214055   -0.002468246   -0.002289840
     25        1          -0.000475707   -0.001750862    0.001676669
     26        1           0.003935050    0.003986051    0.002074312
     27       29           0.001002225   -0.001541843   -0.004825715
     28       17          -0.000185519    0.000225869   -0.000809852
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020331005 RMS     0.004559654
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 20:38:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.015563239 RMS     0.002841835
 Search for a local minimum.
 Step number   9 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28418D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.51D-02 DEPred=-2.66D-02 R= 9.45D-01
 TightC=F SS=  1.41D+00  RLast= 1.26D+00 DXNew= 4.0363D+00 3.7940D+00
 Trust test= 9.45D-01 RLast= 1.26D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00063  -0.00042   0.00006   0.00244   0.00396
     Eigenvalues ---    0.00441   0.00652   0.01025   0.01270   0.01344
     Eigenvalues ---    0.01578   0.02201   0.02729   0.03059   0.03194
     Eigenvalues ---    0.03853   0.03952   0.04166   0.04189   0.04352
     Eigenvalues ---    0.04590   0.04730   0.04816   0.04842   0.05134
     Eigenvalues ---    0.05243   0.05558   0.06066   0.06436   0.06655
     Eigenvalues ---    0.06811   0.07257   0.08614   0.08908   0.11378
     Eigenvalues ---    0.12830   0.13040   0.13474   0.13599   0.15355
     Eigenvalues ---    0.15908   0.16128   0.16622   0.16922   0.17189
     Eigenvalues ---    0.17439   0.18545   0.19990   0.21540   0.21821
     Eigenvalues ---    0.23558   0.24435   0.27668   0.28514   0.29786
     Eigenvalues ---    0.30844   0.32278   0.33080   0.33666   0.35292
     Eigenvalues ---    0.35594   0.35981   0.36336   0.36525   0.36600
     Eigenvalues ---    0.37098   0.37126   0.39227   0.44526   0.46962
     Eigenvalues ---    0.47918   0.51492   0.52654   0.55771   0.56017
     Eigenvalues ---    0.82193   0.86275   2.68427
 Eigenvalue     1 is  -6.33D-04 should be greater than     0.000000 Eigenvector:
                          D37       D65       D39       D38       D34
   1                    0.20793   0.20688   0.20455   0.20016   0.19714
                          D28       D36       D30       D35       D29
   1                    0.19583   0.19376   0.19245   0.18938   0.18806
 Eigenvalue     2 is  -4.17D-04 should be greater than     0.000000 Eigenvector:
                          D17       D16       D21       D20       D19
   1                    0.31334   0.30626   0.29892   0.29184   0.27097
                          D18       D10       D14       D11       D12
   1                    0.26389  -0.24108  -0.22972  -0.21258  -0.21074
 RFO step:  Lambda=-9.86206391D-03 EMin=-6.33262186D-04
 Quintic linear search produced a step of  0.32603.
 Iteration  1 RMS(Cart)=  0.22864134 RMS(Int)=  0.04466268
 Iteration  2 RMS(Cart)=  0.14423718 RMS(Int)=  0.00514158
 Iteration  3 RMS(Cart)=  0.01255218 RMS(Int)=  0.00142139
 Iteration  4 RMS(Cart)=  0.00007942 RMS(Int)=  0.00142099
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00142099
 ITry= 1 IFail=0 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87938  -0.00052   0.00085   0.01081   0.01166   2.89104
    R2        2.04963  -0.00038  -0.00020  -0.00323  -0.00343   2.04620
    R3        2.04816   0.00041  -0.00064   0.00009  -0.00055   2.04761
    R4        2.05002   0.00057  -0.00022  -0.00335  -0.00357   2.04646
    R5        2.86416   0.00401  -0.00029  -0.00186  -0.00215   2.86201
    R6        2.78796  -0.00195   0.00503  -0.01124  -0.00621   2.78175
    R7        2.05732  -0.00019  -0.00136  -0.00089  -0.00224   2.05507
    R8        2.30855   0.00438  -0.00013  -0.00422  -0.00435   2.30421
    R9        2.45692   0.00036  -0.00082   0.00397   0.00315   2.46006
   R10        3.79510   0.00130  -0.00308  -0.04696  -0.05004   3.74507
   R11        1.81437   0.00012   0.00027  -0.00011   0.00015   1.81452
   R12        1.91283   0.00019  -0.00030  -0.00109  -0.00139   1.91144
   R13        1.90807  -0.00005   0.00023  -0.00043  -0.00020   1.90787
   R14        2.05521   0.00111   0.01086  -0.00700   0.00386   2.05907
   R15        2.89607   0.00021   0.00182  -0.01072  -0.00891   2.88716
   R16        3.76039   0.00556   0.03341   0.06957   0.10242   3.86281
   R17        2.87004  -0.00007   0.00496  -0.00192   0.00344   2.87348
   R18        2.72140   0.00969   0.03877   0.00249   0.04236   2.76376
   R19        2.04839  -0.00001   0.00035  -0.00048  -0.00013   2.04826
   R20        2.04685   0.00037   0.00044   0.00014   0.00058   2.04742
   R21        2.05862  -0.00104  -0.00004  -0.00564  -0.00567   2.05295
   R22        1.90465   0.00072   0.02228  -0.01606   0.00672   1.91137
   R23        2.91953   0.00581   0.04701   0.04939   0.09597   3.01550
   R24        2.30627   0.00131   0.00569  -0.00743  -0.00262   2.30365
   R25        3.89137  -0.00023  -0.00439   0.06721   0.06163   3.95301
   R26        2.45590   0.00149  -0.00312   0.00524   0.00212   2.45803
   R27        1.90062   0.00101   0.01386  -0.00860   0.00595   1.90657
   R28        3.82685   0.00107   0.00819  -0.00887   0.00030   3.82715
   R29        1.81467   0.00005   0.00101  -0.00125  -0.00024   1.81443
   R30        4.65858   0.00024   0.06352  -0.17861  -0.11509   4.54349
    A1        1.95223  -0.00027  -0.00539   0.01132   0.00584   1.95806
    A2        1.90730  -0.00017  -0.00020   0.00128   0.00098   1.90828
    A3        1.94008  -0.00033   0.00336  -0.01839  -0.01508   1.92500
    A4        1.86543   0.00046   0.00218   0.02216   0.02421   1.88964
    A5        1.89317   0.00023   0.00097  -0.01236  -0.01142   1.88175
    A6        1.90363   0.00012  -0.00091  -0.00276  -0.00373   1.89990
    A7        1.97153  -0.00278  -0.00162  -0.04601  -0.04767   1.92386
    A8        1.95623  -0.00351   0.00051  -0.01556  -0.01529   1.94094
    A9        1.91305   0.00137  -0.00063   0.01104   0.01078   1.92383
   A10        1.85941   0.00629  -0.00426   0.01883   0.01353   1.87294
   A11        1.86460  -0.00089   0.00496   0.01976   0.02458   1.88918
   A12        1.89508  -0.00025   0.00134   0.01554   0.01663   1.91171
   A13        2.10814   0.01433  -0.00284   0.02900   0.02609   2.13423
   A14        2.10383  -0.00755   0.00197  -0.02426  -0.02236   2.08147
   A15        2.07113  -0.00677   0.00090  -0.00503  -0.00419   2.06694
   A16        1.98305   0.01556  -0.00497   0.07092   0.06595   2.04900
   A17        1.99266  -0.00005   0.00432  -0.00460  -0.00028   1.99239
   A18        1.91404  -0.00008   0.00143   0.00257   0.00400   1.91804
   A19        1.93045  -0.00090   0.00189  -0.01167  -0.00978   1.92067
   A20        1.84264   0.00069   0.00445   0.00606   0.01050   1.85314
   A21        1.85338   0.00311   0.02845   0.01784   0.04767   1.90105
   A22        2.44006  -0.00322  -0.02559  -0.06196  -0.08829   2.35177
   A23        1.80930  -0.00046  -0.00336  -0.00507  -0.00958   1.79972
   A24        1.93590  -0.00307  -0.02956  -0.03688  -0.06734   1.86856
   A25        1.70212   0.00061  -0.00101   0.02740   0.02718   1.72931
   A26        2.03628  -0.00145  -0.01099   0.00538  -0.00611   2.03017
   A27        1.99371   0.00182   0.01585   0.00878   0.02436   2.01807
   A28        1.63357   0.00056   0.00556   0.01797   0.02302   1.65659
   A29        1.82746  -0.00045  -0.00455   0.00498   0.00063   1.82809
   A30        1.90723   0.00028  -0.00176   0.00942   0.00766   1.91489
   A31        1.93813  -0.00011   0.00013  -0.00301  -0.00289   1.93524
   A32        1.98455  -0.00151  -0.00355  -0.00690  -0.01045   1.97410
   A33        1.88997  -0.00040  -0.00466  -0.00133  -0.00600   1.88398
   A34        1.85082   0.00072   0.00237   0.00139   0.00378   1.85459
   A35        1.88912   0.00109   0.00747   0.00075   0.00822   1.89734
   A36        1.23636  -0.00075  -0.01968  -0.03857  -0.05982   1.17654
   A37        1.98981   0.00211   0.01455  -0.02437  -0.01371   1.97609
   A38        2.08969  -0.00063  -0.00372   0.00453  -0.00072   2.08897
   A39        2.10784   0.00091   0.00130   0.00099   0.00250   2.11035
   A40        2.08554  -0.00031   0.00278  -0.00564  -0.00263   2.08292
   A41        2.01426  -0.00424  -0.04701  -0.02231  -0.07535   1.93891
   A42        1.93895  -0.00126  -0.00178  -0.02651  -0.03302   1.90594
   A43        1.71273   0.00287   0.02821   0.05741   0.08536   1.79809
   A44        2.11545   0.00289   0.03352  -0.06905  -0.04746   2.06798
   A45        1.97729   0.00089  -0.00307  -0.00158  -0.00465   1.97264
   A46        1.60744  -0.00008   0.00589  -0.02476  -0.01866   1.58877
   A47        1.71971   0.00176   0.00837  -0.04466  -0.03695   1.68276
   A48        1.37330   0.00043  -0.00265  -0.00721  -0.01048   1.36282
   A49        1.75782   0.00081  -0.13571   0.18954   0.05441   1.81223
   A50        1.65349  -0.00042  -0.00999   0.01426   0.00285   1.65634
   A51        2.98074   0.00035   0.00325  -0.03197  -0.02914   2.95159
   A52        3.34817   0.00132   0.01173  -0.06045  -0.04880   3.29937
    D1       -0.98672   0.00183  -0.00514   0.08841   0.08357  -0.90315
    D2       -3.08746  -0.00181   0.00124   0.10829   0.10926  -2.97820
    D3        1.09023  -0.00014  -0.00035   0.09132   0.09102   1.18125
    D4       -3.04881   0.00153  -0.00440   0.05322   0.04907  -2.99974
    D5        1.13364  -0.00211   0.00198   0.07309   0.07475   1.20839
    D6       -0.97186  -0.00044   0.00039   0.05613   0.05652  -0.91534
    D7        1.13240   0.00170  -0.00526   0.06746   0.06247   1.19487
    D8       -0.96834  -0.00193   0.00112   0.08733   0.08815  -0.88018
    D9       -3.07383  -0.00026  -0.00047   0.07037   0.06992  -3.00392
   D10       -2.25231   0.00257   0.01736   0.38212   0.39940  -1.85290
   D11        0.87469   0.00316   0.01946   0.35868   0.37803   1.25272
   D12       -0.09709   0.00082   0.01389   0.34653   0.36029   0.26320
   D13        3.02991   0.00140   0.01599   0.32309   0.33892  -2.91436
   D14        1.92607   0.00313   0.01579   0.38285   0.39889   2.32496
   D15       -1.23011   0.00372   0.01789   0.35941   0.37752  -0.85259
   D16       -2.46930   0.00083   0.00642  -0.12191  -0.11560  -2.58490
   D17       -0.44399   0.00109   0.01372  -0.11980  -0.10619  -0.55018
   D18        1.64917   0.00218   0.01111  -0.06752  -0.05621   1.59296
   D19       -2.60871   0.00244   0.01841  -0.06541  -0.04680  -2.65551
   D20       -0.35343   0.00014   0.00685  -0.10747  -0.10070  -0.45413
   D21        1.67188   0.00040   0.01415  -0.10536  -0.09129   1.58059
   D22        0.40280  -0.00112  -0.03926  -0.34058  -0.37997   0.02283
   D23       -2.72446  -0.00168  -0.04134  -0.31741  -0.35862  -3.08308
   D24        0.08758  -0.00050  -0.00136   0.04927   0.04773   0.13531
   D25       -3.06830   0.00024   0.00065   0.02661   0.02745  -3.04085
   D26        2.45711  -0.00259   0.17520  -0.22882  -0.05409   2.40302
   D27       -2.06041  -0.00166   0.03937  -0.04370  -0.00386  -2.06426
   D28       -1.69506   0.00163   0.03831  -0.08392  -0.04650  -1.74155
   D29        0.38870   0.00125   0.03147  -0.08141  -0.05083   0.33787
   D30        2.52426   0.00149   0.03881  -0.08778  -0.04985   2.47441
   D31        0.87424   0.00021   0.02495  -0.12877  -0.10352   0.77073
   D32        2.95800  -0.00017   0.01811  -0.12626  -0.10785   2.85015
   D33       -1.18962   0.00007   0.02545  -0.13263  -0.10687  -1.29649
   D34        2.58263   0.00087   0.02854  -0.09285  -0.06430   2.51834
   D35       -1.61679   0.00049   0.02169  -0.09034  -0.06863  -1.68542
   D36        0.51877   0.00073   0.02904  -0.09671  -0.06765   0.45112
   D37        0.44426   0.00114   0.02997  -0.11220  -0.08166   0.36260
   D38        2.52802   0.00075   0.02313  -0.10970  -0.08600   2.44202
   D39       -1.61961   0.00100   0.03047  -0.11606  -0.08502  -1.70462
   D40        0.58945   0.00056   0.01210  -0.00445   0.00568   0.59513
   D41       -1.61505  -0.00285  -0.01475  -0.01655  -0.03042  -1.64547
   D42        2.61715  -0.00157  -0.00443  -0.02912  -0.03320   2.58394
   D43        1.50666  -0.00296  -0.01605  -0.03924  -0.05540   1.45125
   D44       -1.61908  -0.00057   0.00636  -0.03030  -0.02411  -1.64319
   D45       -2.74651  -0.00020   0.01129  -0.01788  -0.00627  -2.75278
   D46        0.41094   0.00219   0.03371  -0.00894   0.02503   0.43596
   D47       -0.99635   0.00056   0.01151   0.02328   0.03547  -0.96088
   D48        2.16110   0.00295   0.03392   0.03222   0.06676   2.22786
   D49       -0.52386   0.00081   0.02073   0.00176   0.02229  -0.50157
   D50        2.63359   0.00320   0.04314   0.01070   0.05358   2.68717
   D51        1.18601  -0.00061   0.01131  -0.08245  -0.06914   1.11688
   D52       -1.30881   0.00153   0.01955   0.09661   0.11305  -1.19576
   D53       -0.90767  -0.00366  -0.01614  -0.08454  -0.09712  -1.00479
   D54        2.88069  -0.00152  -0.00791   0.09452   0.08507   2.96575
   D55        3.12701  -0.00269  -0.00951  -0.10161  -0.10705   3.01996
   D56        0.63218  -0.00055  -0.00128   0.07745   0.07514   0.70732
   D57        0.14739  -0.00026  -0.02454  -0.08274  -0.10684   0.04055
   D58       -3.00986  -0.00261  -0.04663  -0.09151  -0.13759   3.13573
   D59       -2.75215   0.00214   0.03231   0.03655   0.06956  -2.68259
   D60        0.18286   0.00082   0.02057   0.09700   0.11837   0.30123
   D61        1.80155   0.00031   0.03365   0.07422   0.10846   1.91001
   D62       -0.34025   0.00376   0.06042   0.10240   0.16274  -0.17751
   D63        2.81716   0.00614   0.08259   0.11124   0.19391   3.01107
   D64       -0.47527   0.00062  -0.00734  -0.08786  -0.09297  -0.56825
   D65       -2.22064  -0.00031   0.12937  -0.27834  -0.14756  -2.36820
   D66        1.48489  -0.00133  -0.00955  -0.00177  -0.01116   1.47373
   D67       -0.26048  -0.00226   0.12716  -0.19225  -0.06574  -0.32622
   D68       -2.92705   0.00606   0.03311   0.08200   0.11601  -2.81103
   D69        1.61077   0.00513   0.16982  -0.10847   0.06142   1.67220
         Item               Value     Threshold  Converged?
 Maximum Force            0.015563     0.000450     NO 
 RMS     Force            0.002842     0.000300     NO 
 Maximum Displacement     1.139324     0.001800     NO 
 RMS     Displacement     0.351136     0.001200     NO 
 Predicted change in Energy=-1.133233D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 20:38:04 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.241084    1.963769    1.996915
      2          6           0       -4.051914    0.805484    1.412582
      3          1           0       -2.211161    1.687791    2.185473
      4          1           0       -3.686028    2.276299    2.934158
      5          1           0       -3.239227    2.803532    1.313139
      6          6           0       -3.339613    0.221726    0.210251
      7          8           0       -3.724031    0.413445   -0.930907
      8          8           0       -2.256428   -0.477629    0.390027
      9          1           0       -2.057796   -0.664742    1.310639
     10          7           0       -5.377130    1.258503    0.959295
     11          1           0       -4.170538    0.018196    2.153363
     12          1           0       -6.053041    0.514840    1.074296
     13          1           0       -5.698019    2.022035    1.536658
     14          1           0       -5.244447    4.611322   -1.194715
     15          6           0       -5.856871    4.246927   -2.018975
     16          1           0       -7.708089    5.333885   -2.152555
     17          1           0       -6.287612    6.355433   -2.257272
     18          6           0       -6.703709    5.400275   -2.554595
     19          1           0       -7.201985    2.725039   -2.248993
     20          8           0       -4.419533    2.527578   -2.801497
     21          6           0       -4.832111    3.661091   -2.977532
     22          7           0       -6.603433    3.092115   -1.520965
     23          1           0       -7.240114    3.360900   -0.785917
     24          8           0       -4.348868    4.370717   -3.954676
     25          1           0       -6.807392    5.386757   -3.635924
     26          1           0       -4.814269    5.200852   -4.081870
     27         29           0       -5.317398    1.566343   -1.174945
     28         17           0       -6.708105   -0.109575   -2.193737
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529874   0.000000
     3  H    1.082802   2.182704   0.000000
     4  H    1.083548   2.147641   1.755593   0.000000
     5  H    1.082938   2.159292   1.750076   1.762189   0.000000
     6  C    2.497317   1.514512   2.706336   3.429424   2.809299
     7  O    3.347967   2.398571   3.691145   4.290734   3.314105
     8  O    3.084163   2.432236   2.813311   4.012541   3.547400
     9  H    2.963143   2.479610   2.514611   3.733186   3.663975
    10  N    2.477246   1.472037   3.422157   2.792099   2.661380
    11  H    2.161855   1.087497   2.574439   2.437914   3.054736
    12  H    3.295106   2.050225   4.167802   3.487775   3.634928
    13  H    2.500353   2.050622   3.562424   2.462878   2.589663
    14  H    4.605378   4.764928   5.401253   4.992854   3.684880
    15  C    5.308722   5.184302   6.125175   5.755820   4.476431
    16  H    6.966341   6.825264   7.894853   7.169411   6.195517
    17  H    6.831263   7.019125   7.625111   7.096374   5.886976
    18  C    6.672000   6.624395   7.512241   6.999430   5.805607
    19  H    5.856279   5.197573   6.756382   6.279202   5.329014
    20  O    4.973065   4.567189   5.518334   5.787824   4.289463
    21  C    5.491575   5.294932   6.117182   6.178935   4.656452
    22  N    4.995402   4.510502   5.916237   5.387479   4.408322
    23  H    5.068370   4.639846   6.076087   5.258027   4.552339
    24  O    6.514753   6.450312   7.033442   7.230627   5.606892
    25  H    7.494283   7.353104   8.288327   7.910995   6.625562
    26  H    7.064364   7.077390   7.641816   7.684438   6.110157
    27  Cu   3.811788   2.979204   4.577758   4.477738   3.469869
    28  Cl   5.820700   4.571457   6.529204   6.412539   5.728654
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219333   0.000000
     8  O    1.301810   2.166273   0.000000
     9  H    1.907809   2.993887   0.960205   0.000000
    10  N    2.405712   2.649476   3.616214   3.852310   0.000000
    11  H    2.123098   3.141386   2.649342   2.374924   2.102386
    12  H    2.862723   3.074965   3.983402   4.172440   1.011492
    13  H    3.250007   3.545852   4.405410   4.530020   1.009603
    14  H    4.987071   4.472520   6.110409   6.653450   3.987325
    15  C    5.244834   4.519788   6.409986   7.045836   4.246283
    16  H    7.127453   6.447935   8.364151   8.938850   5.632558
    17  H    7.238904   6.605938   8.363575   8.938915   6.095406
    18  C    6.766009   6.031858   7.937182   8.562066   5.591199
    19  H    5.218464   4.379152   6.456008   7.115074   3.971641
    20  O    3.943831   2.907299   4.888365   5.716500   4.083025
    21  C    4.921254   3.995462   5.924829   6.693136   4.644145
    22  N    4.678543   3.976732   5.940658   6.541772   3.319283
    23  H    5.104965   4.590354   6.399553   6.888960   3.307045
    24  O    5.964841   5.019322   6.838216   7.637303   5.906801
    25  H    7.314103   6.446555   8.444560   9.145917   6.340676
    26  H    6.737107   5.834077   7.667174   8.431044   6.424350
    27  Cu   2.763765   1.981804   3.999562   4.666999   2.157154
    28  Cl   4.151584   3.282223   5.160303   5.849294   3.685748
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.225951   0.000000
    13  H    2.594012   1.615999   0.000000
    14  H    5.784437   4.752200   3.790849   0.000000
    15  C    6.175297   4.851318   4.197369   1.089611   0.000000
    16  H    7.701412   6.031164   5.349675   2.740271   2.150890
    17  H    8.006015   6.728068   5.789634   2.293282   2.165207
    18  C    7.586079   6.120432   5.400209   2.145033   1.527820
    19  H    5.991444   4.153228   4.133676   2.915737   2.044109
    20  O    5.559643   4.662750   4.550790   2.757576   2.373698
    21  C    6.327278   5.273223   4.879981   2.061893   1.520582
    22  N    5.372955   3.698737   3.363614   2.064285   1.462519
    23  H    5.406971   3.601332   3.092729   2.390263   2.053981
    24  O    7.502291   6.562206   6.123011   2.911587   2.456895
    25  H    8.324080   6.818416   6.269583   3.000600   2.194818
    26  H    8.133415   7.076674   6.515654   2.977963   2.500505
    27  Cu   3.845736   2.589579   2.775846   3.045917   2.861634
    28  Cl   5.035161   3.391024   4.413601   5.042540   4.442325
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.752792   0.000000
    18  C    1.083892   1.083451   0.000000
    19  H    2.659233   3.743783   2.738349   0.000000
    20  O    4.371622   4.293993   3.678425   2.843639   0.000000
    21  C    3.427838   3.145908   2.589694   2.650144   1.219041
    22  N    2.577732   3.360229   2.531017   1.011452   2.593817
    23  H    2.445274   3.469780   2.752272   1.595733   3.565482
    24  O    3.931882   3.252539   2.926687   3.709162   2.175311
    25  H    1.736213   1.763288   1.086373   3.027214   3.817466
    26  H    3.480538   2.613992   2.437688   3.897470   2.990245
    27  Cu   4.567876   5.004811   4.303989   2.459232   2.091842
    28  Cl   5.534701   6.478980   5.521655   2.877847   3.544222
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.362817   0.000000
    23  H    3.269827   1.008912   0.000000
    24  O    1.300731   3.555395   4.406820   0.000000
    25  H    2.704282   3.127305   3.523335   2.679232   0.000000
    26  H    1.894926   3.769100   4.487032   0.960157   2.050846
    27  Cu   2.805849   2.025240   2.658687   4.065644   4.782475
    28  Cl   4.283878   3.273285   3.782748   5.360963   5.683259
                   26         27         28
    26  H    0.000000
    27  Cu   4.681133   0.000000
    28  Cl   5.945780   2.404309   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.82D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.653460    2.288260   -0.803413
      2          6           0       -2.722100    0.760502   -0.761506
      3          1           0       -3.361370    2.748163   -0.125318
      4          1           0       -2.874021    2.629896   -1.807760
      5          1           0       -1.662550    2.627424   -0.528057
      6          6           0       -2.615206    0.270493    0.667554
      7          8           0       -1.605500   -0.258119    1.100954
      8          8           0       -3.617184    0.451182    1.478788
      9          1           0       -4.409246    0.790826    1.055382
     10          7           0       -1.611581    0.156670   -1.515845
     11          1           0       -3.669097    0.415333   -1.169803
     12          1           0       -1.909056   -0.719718   -1.923974
     13          1           0       -1.353098    0.753270   -2.288212
     14          1           0        1.925809    1.808505   -0.705245
     15          6           0        2.455745    0.872978   -0.528583
     16          1           0        3.985452    0.554201   -2.006657
     17          1           0        4.166339    2.058581   -1.125521
     18          6           0        3.891965    1.014812   -1.029969
     19          1           0        2.130575   -1.081867   -1.029811
     20          8           0        1.260341    0.139218    1.386371
     21          6           0        2.281915    0.654880    0.966203
     22          7           0        1.669610   -0.190127   -1.153691
     23          1           0        1.625426   -0.068575   -2.154279
     24          8           0        3.185985    1.058153    1.809962
     25          1           0        4.617703    0.520900   -0.389999
     26          1           0        3.997262    1.343718    1.383131
     27         29           0       -0.062952   -0.426150   -0.131871
     28         17           0        0.034528   -2.828418   -0.114305
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7112615      0.3382123      0.3017314
 Leave Link  202 at Wed Jul 14 20:38:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.9250083449 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2226
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.39D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    298.980 Ang**2
 GePol: Cavity volume                                =    306.022 Ang**3
 Leave Link  301 at Wed Jul 14 20:38:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.73D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.36D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 20:38:06 2021, MaxMem=  4294967296 cpu:        16.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 20:38:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997218   -0.070529    0.018814    0.015109 Ang=  -8.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03851042565    
 Leave Link  401 at Wed Jul 14 20:38:14 2021, MaxMem=  4294967296 cpu:       122.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14865228.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2225.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.79D-15 for   1573    871.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2225.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.45D-11 for   1555   1548.
 E= -2747.31290641464    
 DIIS: error= 1.53D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.31290641464     IErMin= 1 ErrMin= 1.53D-02
 ErrMax= 1.53D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D+00 BMatP= 1.53D+00
 IDIUse=3 WtCom= 8.47D-01 WtEn= 1.53D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.25D-01 MaxDP=1.60D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.30D-02    CP:  2.13D+00
 E= -2745.95442069207     Delta-E=        1.358485722569 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.58D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.31290641464     IErMin= 1 ErrMin= 1.53D-02
 ErrMax= 5.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D+01 BMatP= 1.53D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.905D+00 0.952D-01
 Coeff:      0.905D+00 0.952D-01
 Gap=     0.438 Goal=   None    Shift=    0.000
 Gap=     0.365 Goal=   None    Shift=    0.000
 RMSDP=1.91D-01 MaxDP=2.89D+01 DE= 1.36D+00 OVMax= 3.13D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.72D-02    CP:  7.62D-01  1.43D-01
 E= -2747.52291297897     Delta-E=       -1.568492286902 Rises=F Damp=F
 DIIS: error= 1.41D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52291297897     IErMin= 3 ErrMin= 1.41D-02
 ErrMax= 1.41D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-01 BMatP= 1.53D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-01 0.131D+00 0.845D+00
 Coeff:      0.246D-01 0.131D+00 0.845D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.13D-02 MaxDP=1.92D+00 DE=-1.57D+00 OVMax= 5.50D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.96D-03    CP:  8.66D-01  1.74D-01  7.28D-01
 E= -2747.57199498929     Delta-E=       -0.049082010321 Rises=F Damp=F
 DIIS: error= 2.01D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57199498929     IErMin= 4 ErrMin= 2.01D-03
 ErrMax= 2.01D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-02 BMatP= 4.33D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-01 0.651D-02 0.142D+00 0.864D+00
 Coeff:     -0.129D-01 0.651D-02 0.142D+00 0.864D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.05D-03 MaxDP=1.04D-01 DE=-4.91D-02 OVMax= 1.41D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.49D-04    CP:  8.67D-01  1.69D-01  7.29D-01  9.83D-01
 E= -2747.57384633016     Delta-E=       -0.001851340867 Rises=F Damp=F
 DIIS: error= 6.91D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57384633016     IErMin= 5 ErrMin= 6.91D-04
 ErrMax= 6.91D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-03 BMatP= 1.26D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-02-0.526D-02 0.335D-01 0.363D+00 0.615D+00
 Coeff:     -0.594D-02-0.526D-02 0.335D-01 0.363D+00 0.615D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.82D-04 MaxDP=4.81D-02 DE=-1.85D-03 OVMax= 5.66D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.34D-04    CP:  8.66D-01  1.70D-01  7.34D-01  9.97D-01  9.42D-01
 E= -2747.57461180739     Delta-E=       -0.000765477225 Rises=F Damp=F
 DIIS: error= 4.16D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57461180739     IErMin= 6 ErrMin= 4.16D-04
 ErrMax= 4.16D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-04 BMatP= 3.36D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-02-0.256D-02 0.936D-02 0.236D-01 0.196D+00 0.775D+00
 Coeff:     -0.190D-02-0.256D-02 0.936D-02 0.236D-01 0.196D+00 0.775D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=6.91D-02 DE=-7.65D-04 OVMax= 4.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.93D-04    CP:  8.62D-01  1.68D-01  7.43D-01  9.86D-01  9.33D-01
                    CP:  1.12D+00
 E= -2747.57481272682     Delta-E=       -0.000200919435 Rises=F Damp=F
 DIIS: error= 3.94D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57481272682     IErMin= 7 ErrMin= 3.94D-04
 ErrMax= 3.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-04 BMatP= 4.67D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03-0.162D-03-0.127D-02-0.720D-01-0.624D-01 0.331D+00
 Coeff-Com:  0.805D+00
 Coeff:      0.205D-03-0.162D-03-0.127D-02-0.720D-01-0.624D-01 0.331D+00
 Coeff:      0.805D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.53D-04 MaxDP=4.90D-02 DE=-2.01D-04 OVMax= 5.01D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.66D-05    CP:  8.60D-01  1.69D-01  7.49D-01  9.83D-01  9.41D-01
                    CP:  1.31D+00  1.45D+00
 E= -2747.57495646001     Delta-E=       -0.000143733187 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57495646001     IErMin= 8 ErrMin= 3.46D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.32D-05 BMatP= 1.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-03 0.378D-03-0.279D-02-0.998D-02-0.434D-01-0.124D+00
 Coeff-Com:  0.104D+00 0.108D+01
 Coeff:      0.442D-03 0.378D-03-0.279D-02-0.998D-02-0.434D-01-0.124D+00
 Coeff:      0.104D+00 0.108D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=1.43D-02 DE=-1.44D-04 OVMax= 6.26D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.82D-05    CP:  8.60D-01  1.69D-01  7.49D-01  9.83D-01  9.68D-01
                    CP:  1.43D+00  1.85D+00  1.85D+00
 E= -2747.57508877685     Delta-E=       -0.000132316839 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57508877685     IErMin= 9 ErrMin= 3.11D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-05 BMatP= 6.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-05 0.849D-04 0.113D-03 0.352D-01 0.305D-01-0.190D+00
 Coeff-Com: -0.403D+00 0.110D+00 0.142D+01
 Coeff:      0.131D-05 0.849D-04 0.113D-03 0.352D-01 0.305D-01-0.190D+00
 Coeff:     -0.403D+00 0.110D+00 0.142D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=2.20D-02 DE=-1.32D-04 OVMax= 9.53D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.65D-05    CP:  8.60D-01  1.69D-01  7.49D-01  9.81D-01  1.00D+00
                    CP:  1.56D+00  2.46D+00  3.00D+00  2.58D+00
 E= -2747.57526025668     Delta-E=       -0.000171479835 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57526025668     IErMin=10 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-05 BMatP= 4.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-03-0.433D-03 0.420D-02 0.116D-01 0.657D-01 0.167D+00
 Coeff-Com: -0.213D+00-0.163D+01 0.202D+00 0.239D+01
 Coeff:     -0.515D-03-0.433D-03 0.420D-02 0.116D-01 0.657D-01 0.167D+00
 Coeff:     -0.213D+00-0.163D+01 0.202D+00 0.239D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.51D-04 MaxDP=5.59D-02 DE=-1.71D-04 OVMax= 2.36D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.24D-04    CP:  8.61D-01  1.70D-01  7.49D-01  9.70D-01  1.08D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.57555510405     Delta-E=       -0.000294847364 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57555510405     IErMin=11 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-05 BMatP= 3.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-03-0.287D-03-0.661D-03-0.477D-02 0.102D-01 0.165D+00
 Coeff-Com:  0.173D+00-0.334D+00-0.896D+00 0.549D+00 0.134D+01
 Coeff:     -0.362D-03-0.287D-03-0.661D-03-0.477D-02 0.102D-01 0.165D+00
 Coeff:      0.173D+00-0.334D+00-0.896D+00 0.549D+00 0.134D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.72D-04 MaxDP=4.15D-02 DE=-2.95D-04 OVMax= 1.49D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.19D-05    CP:  8.63D-01  1.71D-01  7.48D-01  9.67D-01  1.14D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00
 E= -2747.57565050092     Delta-E=       -0.000095396878 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57565050092     IErMin=12 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.59D-06 BMatP= 1.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-04 0.331D-04-0.203D-02-0.328D-02-0.140D-01 0.278D-01
 Coeff-Com:  0.149D+00 0.378D+00-0.498D+00-0.502D+00 0.475D+00 0.989D+00
 Coeff:     -0.347D-04 0.331D-04-0.203D-02-0.328D-02-0.140D-01 0.278D-01
 Coeff:      0.149D+00 0.378D+00-0.498D+00-0.502D+00 0.475D+00 0.989D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=2.55D-02 DE=-9.54D-05 OVMax= 7.20D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.35D-05    CP:  8.64D-01  1.71D-01  7.48D-01  9.68D-01  1.18D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.72D+00
 E= -2747.57567106300     Delta-E=       -0.000020562072 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57567106300     IErMin=13 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-06 BMatP= 5.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-04 0.639D-04-0.600D-03 0.179D-02-0.147D-02-0.271D-01
 Coeff-Com: -0.113D-01 0.998D-01 0.937D-01-0.153D+00-0.335D+00 0.342D+00
 Coeff-Com:  0.991D+00
 Coeff:      0.514D-04 0.639D-04-0.600D-03 0.179D-02-0.147D-02-0.271D-01
 Coeff:     -0.113D-01 0.998D-01 0.937D-01-0.153D+00-0.335D+00 0.342D+00
 Coeff:      0.991D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.61D-02 DE=-2.06D-05 OVMax= 3.77D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  8.64D-01  1.71D-01  7.48D-01  9.70D-01  1.21D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  2.11D+00  1.83D+00
 E= -2747.57567556737     Delta-E=       -0.000004504371 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57567556737     IErMin=14 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-07 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-05 0.294D-05 0.235D-03 0.148D-02 0.477D-02-0.874D-02
 Coeff-Com: -0.381D-01-0.979D-01 0.128D+00 0.125D+00-0.238D+00-0.931D-01
 Coeff-Com:  0.434D+00 0.782D+00
 Coeff:      0.817D-05 0.294D-05 0.235D-03 0.148D-02 0.477D-02-0.874D-02
 Coeff:     -0.381D-01-0.979D-01 0.128D+00 0.125D+00-0.238D+00-0.931D-01
 Coeff:      0.434D+00 0.782D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=5.06D-03 DE=-4.50D-06 OVMax= 1.16D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.06D-06    CP:  8.64D-01  1.71D-01  7.48D-01  9.72D-01  1.22D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  2.24D+00  2.16D+00  1.25D+00
 E= -2747.57567630739     Delta-E=       -0.000000740025 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57567630739     IErMin=15 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-07 BMatP= 5.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-05-0.472D-05 0.240D-03-0.357D-03 0.639D-03 0.406D-02
 Coeff-Com: -0.476D-02-0.351D-01 0.444D-02 0.548D-01 0.202D-01-0.889D-01
 Coeff-Com: -0.128D+00 0.113D+00 0.106D+01
 Coeff:     -0.267D-05-0.472D-05 0.240D-03-0.357D-03 0.639D-03 0.406D-02
 Coeff:     -0.476D-02-0.351D-01 0.444D-02 0.548D-01 0.202D-01-0.889D-01
 Coeff:     -0.128D+00 0.113D+00 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.86D-03 DE=-7.40D-07 OVMax= 4.62D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.61D-06    CP:  8.64D-01  1.71D-01  7.48D-01  9.72D-01  1.22D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00  2.29D+00  2.38D+00  1.46D+00  1.55D+00
 E= -2747.57567669664     Delta-E=       -0.000000389247 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57567669664     IErMin=16 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 1.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-05-0.777D-06-0.218D-03-0.287D-03-0.236D-02 0.536D-03
 Coeff-Com:  0.174D-01 0.697D-01-0.548D-01-0.863D-01 0.866D-01 0.727D-01
 Coeff-Com: -0.152D+00-0.401D+00-0.262D+00 0.171D+01
 Coeff:     -0.227D-05-0.777D-06-0.218D-03-0.287D-03-0.236D-02 0.536D-03
 Coeff:      0.174D-01 0.697D-01-0.548D-01-0.863D-01 0.866D-01 0.727D-01
 Coeff:     -0.152D+00-0.401D+00-0.262D+00 0.171D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=2.08D-03 DE=-3.89D-07 OVMax= 7.31D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.59D-06    CP:  8.65D-01  1.71D-01  7.48D-01  9.73D-01  1.22D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00  2.34D+00  2.53D+00  1.62D+00  2.16D+00
                    CP:  2.64D+00
 E= -2747.57567717785     Delta-E=       -0.000000481206 Rises=F Damp=F
 DIIS: error= 8.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57567717785     IErMin=17 ErrMin= 8.13D-06
 ErrMax= 8.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.21D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.114D-04-0.525D-03-0.111D-03-0.279D-02-0.493D-02
 Coeff-Com:  0.204D-01 0.977D-01-0.533D-01-0.134D+00 0.362D-01 0.186D+00
 Coeff-Com:  0.844D-01-0.419D+00-0.151D+01 0.109D+01 0.161D+01
 Coeff:      0.116D-04 0.114D-04-0.525D-03-0.111D-03-0.279D-02-0.493D-02
 Coeff:      0.204D-01 0.977D-01-0.533D-01-0.134D+00 0.362D-01 0.186D+00
 Coeff:      0.844D-01-0.419D+00-0.151D+01 0.109D+01 0.161D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.59D-03 DE=-4.81D-07 OVMax= 1.28D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  8.65D-01  1.71D-01  7.47D-01  9.73D-01  1.22D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  2.37D+00  2.58D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  2.93D+00
 E= -2747.57567773284     Delta-E=       -0.000000554994 Rises=F Damp=F
 DIIS: error= 4.33D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57567773284     IErMin=18 ErrMin= 4.33D-06
 ErrMax= 4.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-08 BMatP= 9.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-05 0.694D-07 0.725D-04 0.261D-03 0.114D-02-0.272D-02
 Coeff-Com: -0.912D-02-0.284D-01 0.288D-01 0.332D-01-0.535D-01-0.140D-01
 Coeff-Com:  0.138D+00 0.210D+00-0.144D+00-0.103D+01 0.328D+00 0.155D+01
 Coeff:      0.176D-05 0.694D-07 0.725D-04 0.261D-03 0.114D-02-0.272D-02
 Coeff:     -0.912D-02-0.284D-01 0.288D-01 0.332D-01-0.535D-01-0.140D-01
 Coeff:      0.138D+00 0.210D+00-0.144D+00-0.103D+01 0.328D+00 0.155D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.78D-05 MaxDP=2.55D-03 DE=-5.55D-07 OVMax= 1.18D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.01D-06    CP:  8.65D-01  1.71D-01  7.47D-01  9.72D-01  1.22D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.38D+00  2.51D+00  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00
 E= -2747.57567793986     Delta-E=       -0.000000207021 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57567793986     IErMin=19 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-09 BMatP= 2.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-05-0.347D-05 0.186D-03 0.196D-03 0.861D-03-0.400D-04
 Coeff-Com: -0.775D-02-0.260D-01 0.223D-01 0.350D-01-0.199D-01-0.504D-01
 Coeff-Com:  0.991D-03 0.122D+00 0.264D+00-0.355D+00-0.233D+00 0.232D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.380D-05-0.347D-05 0.186D-03 0.196D-03 0.861D-03-0.400D-04
 Coeff:     -0.775D-02-0.260D-01 0.223D-01 0.350D-01-0.199D-01-0.504D-01
 Coeff:      0.991D-03 0.122D+00 0.264D+00-0.355D+00-0.233D+00 0.232D+00
 Coeff:      0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=2.68D-04 DE=-2.07D-07 OVMax= 2.14D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.76D-07    CP:  8.65D-01  1.71D-01  7.47D-01  9.72D-01  1.22D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.39D+00  2.53D+00  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00  1.17D+00
 E= -2747.57567794815     Delta-E=       -0.000000008288 Rises=F Damp=F
 DIIS: error= 3.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794815     IErMin=20 ErrMin= 3.57D-07
 ErrMax= 3.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.79D-10 BMatP= 4.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-05-0.136D-05 0.355D-04 0.803D-05 0.113D-03 0.780D-03
 Coeff-Com: -0.456D-03-0.348D-02 0.179D-03 0.540D-02 0.279D-02-0.994D-02
 Coeff-Com: -0.173D-01 0.430D-02 0.801D-01 0.513D-01-0.983D-01-0.171D+00
 Coeff-Com:  0.250D+00 0.906D+00
 Coeff:     -0.199D-05-0.136D-05 0.355D-04 0.803D-05 0.113D-03 0.780D-03
 Coeff:     -0.456D-03-0.348D-02 0.179D-03 0.540D-02 0.279D-02-0.994D-02
 Coeff:     -0.173D-01 0.430D-02 0.801D-01 0.513D-01-0.983D-01-0.171D+00
 Coeff:      0.250D+00 0.906D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.86D-07 MaxDP=1.19D-04 DE=-8.29D-09 OVMax= 5.06D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57567794925     Delta-E=       -0.000000001100 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794925     IErMin=20 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-10 BMatP= 6.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-06-0.334D-04-0.347D-04-0.114D-03 0.268D-03 0.143D-02
 Coeff-Com:  0.385D-02-0.467D-02-0.506D-02 0.447D-02 0.795D-02-0.308D-02
 Coeff-Com: -0.207D-01-0.322D-01 0.730D-01 0.211D-01-0.805D-01-0.125D+00
 Coeff-Com:  0.238D+00 0.922D+00
 Coeff:      0.184D-06-0.334D-04-0.347D-04-0.114D-03 0.268D-03 0.143D-02
 Coeff:      0.385D-02-0.467D-02-0.506D-02 0.447D-02 0.795D-02-0.308D-02
 Coeff:     -0.207D-01-0.322D-01 0.730D-01 0.211D-01-0.805D-01-0.125D+00
 Coeff:      0.238D+00 0.922D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.71D-07 MaxDP=5.98D-05 DE=-1.10D-09 OVMax= 1.36D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  1.00D+00
 E= -2747.57567794940     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794940     IErMin=20 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.06D-11 BMatP= 2.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-05-0.945D-06-0.399D-05-0.541D-04 0.142D-03 0.266D-03
 Coeff-Com: -0.167D-03-0.541D-03-0.311D-03 0.156D-02 0.234D-02-0.134D-02
 Coeff-Com: -0.139D-01-0.560D-02 0.194D-01 0.229D-01-0.618D-01-0.134D+00
 Coeff-Com:  0.103D+00 0.107D+01
 Coeff:     -0.717D-05-0.945D-06-0.399D-05-0.541D-04 0.142D-03 0.266D-03
 Coeff:     -0.167D-03-0.541D-03-0.311D-03 0.156D-02 0.234D-02-0.134D-02
 Coeff:     -0.139D-01-0.560D-02 0.194D-01 0.229D-01-0.618D-01-0.134D+00
 Coeff:      0.103D+00 0.107D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=5.04D-05 DE=-1.53D-10 OVMax= 8.19D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.65D-07    CP:  1.00D+00  9.46D-01
 E= -2747.57567794958     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794958     IErMin=20 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.24D-11 BMatP= 8.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-05-0.135D-04-0.140D-03-0.126D-03 0.194D-03 0.635D-03
 Coeff-Com: -0.259D-03-0.714D-03-0.166D-03 0.118D-02 0.102D-02-0.481D-02
 Coeff-Com: -0.807D-02 0.703D-02 0.202D-01 0.365D-02-0.102D+00-0.257D+00
 Coeff-Com:  0.138D+00 0.120D+01
 Coeff:      0.402D-05-0.135D-04-0.140D-03-0.126D-03 0.194D-03 0.635D-03
 Coeff:     -0.259D-03-0.714D-03-0.166D-03 0.118D-02 0.102D-02-0.481D-02
 Coeff:     -0.807D-02 0.703D-02 0.202D-01 0.365D-02-0.102D+00-0.257D+00
 Coeff:      0.138D+00 0.120D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=3.92D-05 DE=-1.76D-10 OVMax= 9.96D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  8.72D-01  1.98D+00
 E= -2747.57567794976     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794976     IErMin=20 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-11 BMatP= 5.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-05 0.109D-03 0.709D-04 0.192D-03-0.738D-03-0.181D-03
 Coeff-Com:  0.902D-03 0.320D-03-0.104D-02-0.144D-03 0.501D-02 0.118D-01
 Coeff-Com: -0.146D-01-0.289D-01 0.428D-01 0.186D+00 0.125D+00-0.122D+01
 Coeff-Com: -0.620D+00 0.251D+01
 Coeff:      0.447D-05 0.109D-03 0.709D-04 0.192D-03-0.738D-03-0.181D-03
 Coeff:      0.902D-03 0.320D-03-0.104D-02-0.144D-03 0.501D-02 0.118D-01
 Coeff:     -0.146D-01-0.289D-01 0.428D-01 0.186D+00 0.125D+00-0.122D+01
 Coeff:     -0.620D+00 0.251D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=4.45D-05 DE=-1.83D-10 OVMax= 2.11D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.42D+00  2.85D+00  2.64D+00
 E= -2747.57567794991     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794991     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-11 BMatP= 3.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-04 0.912D-04 0.270D-03-0.433D-03-0.348D-03 0.699D-03
 Coeff-Com:  0.295D-03-0.140D-02-0.204D-02 0.175D-02 0.134D-01-0.528D-02
 Coeff-Com: -0.232D-01-0.489D-02 0.953D-01 0.199D+00-0.254D+00-0.902D+00
 Coeff-Com:  0.386D+00 0.150D+01
 Coeff:      0.543D-04 0.912D-04 0.270D-03-0.433D-03-0.348D-03 0.699D-03
 Coeff:      0.295D-03-0.140D-02-0.204D-02 0.175D-02 0.134D-01-0.528D-02
 Coeff:     -0.232D-01-0.489D-02 0.953D-01 0.199D+00-0.254D+00-0.902D+00
 Coeff:      0.386D+00 0.150D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.49D-07 MaxDP=3.79D-05 DE=-1.53D-10 OVMax= 1.72D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.00D+00  1.83D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.57567794996     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 3.67D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794996     IErMin=20 ErrMin= 3.67D-08
 ErrMax= 3.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.482D-04 0.612D-04 0.480D-04-0.745D-04-0.148D-04
 Coeff-Com: -0.756D-04-0.385D-03-0.113D-02-0.179D-02 0.404D-02 0.547D-02
 Coeff-Com: -0.143D-01-0.440D-01-0.150D-01 0.356D+00 0.104D+00-0.768D+00
 Coeff-Com:  0.102D+00 0.127D+01
 Coeff:      0.140D-04-0.482D-04 0.612D-04 0.480D-04-0.745D-04-0.148D-04
 Coeff:     -0.756D-04-0.385D-03-0.113D-02-0.179D-02 0.404D-02 0.547D-02
 Coeff:     -0.143D-01-0.440D-01-0.150D-01 0.356D+00 0.104D+00-0.768D+00
 Coeff:      0.102D+00 0.127D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=1.94D-05 DE=-4.27D-11 OVMax= 7.54D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.24D-08    CP:  1.00D+00  2.02D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.46D+00
 E= -2747.57567794996     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57567794996     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.92D-13 BMatP= 2.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.784D-04 0.288D-04 0.101D-03-0.118D-03-0.283D-04 0.326D-03
 Coeff-Com:  0.528D-03-0.302D-03-0.366D-02 0.137D-02 0.570D-02 0.816D-03
 Coeff-Com: -0.205D-01-0.361D-01 0.698D-01 0.158D+00-0.130D+00-0.230D+00
 Coeff-Com:  0.111D+00 0.107D+01
 Coeff:     -0.784D-04 0.288D-04 0.101D-03-0.118D-03-0.283D-04 0.326D-03
 Coeff:      0.528D-03-0.302D-03-0.366D-02 0.137D-02 0.570D-02 0.816D-03
 Coeff:     -0.205D-01-0.361D-01 0.698D-01 0.158D+00-0.130D+00-0.230D+00
 Coeff:      0.111D+00 0.107D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=4.25D-06 DE= 0.00D+00 OVMax= 1.58D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  2.08D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.53D+00  1.07D+00
 E= -2747.57567794999     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567794999     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-13 BMatP= 5.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-04 0.217D-05 0.469D-04 0.164D-04 0.509D-05 0.904D-04
 Coeff-Com:  0.282D-03 0.754D-03-0.124D-02-0.203D-02 0.445D-02 0.155D-01
 Coeff-Com:  0.449D-02-0.121D+00-0.248D-01 0.266D+00-0.828D-01-0.414D+00
 Coeff-Com:  0.249D+00 0.111D+01
 Coeff:     -0.345D-04 0.217D-05 0.469D-04 0.164D-04 0.509D-05 0.904D-04
 Coeff:      0.282D-03 0.754D-03-0.124D-02-0.203D-02 0.445D-02 0.155D-01
 Coeff:      0.449D-02-0.121D+00-0.248D-01 0.266D+00-0.828D-01-0.414D+00
 Coeff:      0.249D+00 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=1.95D-06 DE=-3.55D-11 OVMax= 5.51D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  1.00D+00  2.08D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.59D+00  9.64D-01  1.63D+00
 E= -2747.57567795000     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 4.35D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567795000     IErMin=20 ErrMin= 4.35D-09
 ErrMax= 4.35D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.93D-14 BMatP= 2.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-05 0.109D-04 0.312D-05-0.123D-04-0.518D-04-0.106D-03
 Coeff-Com:  0.746D-03-0.230D-03-0.120D-02-0.201D-03 0.674D-02 0.879D-02
 Coeff-Com: -0.404D-01-0.372D-01 0.988D-01 0.921D-02-0.133D+00-0.139D+00
 Coeff-Com:  0.270D+00 0.957D+00
 Coeff:     -0.509D-05 0.109D-04 0.312D-05-0.123D-04-0.518D-04-0.106D-03
 Coeff:      0.746D-03-0.230D-03-0.120D-02-0.201D-03 0.674D-02 0.879D-02
 Coeff:     -0.404D-01-0.372D-01 0.988D-01 0.921D-02-0.133D+00-0.139D+00
 Coeff:      0.270D+00 0.957D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.84D-06 DE=-6.37D-12 OVMax= 1.31D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.60D-09    CP:  1.00D+00  2.06D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.63D+00  9.41D-01  1.79D+00  1.35D+00
 E= -2747.57567795002     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.69D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57567795002     IErMin=20 ErrMin= 1.69D-09
 ErrMax= 1.69D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-14 BMatP= 4.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-05-0.117D-04-0.256D-04-0.208D-04 0.109D-04 0.134D-03
 Coeff-Com:  0.627D-05-0.175D-03-0.485D-03 0.115D-02 0.368D-02-0.476D-02
 Coeff-Com: -0.169D-01 0.110D-01 0.231D-01 0.310D-02-0.117D+00-0.965D-01
 Coeff-Com:  0.368D+00 0.826D+00
 Coeff:      0.775D-05-0.117D-04-0.256D-04-0.208D-04 0.109D-04 0.134D-03
 Coeff:      0.627D-05-0.175D-03-0.485D-03 0.115D-02 0.368D-02-0.476D-02
 Coeff:     -0.169D-01 0.110D-01 0.231D-01 0.310D-02-0.117D+00-0.965D-01
 Coeff:      0.368D+00 0.826D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.03D-09 MaxDP=6.83D-07 DE=-1.82D-11 OVMax= 1.04D-07

 Error on total polarization charges =  0.01524
 SCF Done:  E(UBHandHLYP) =  -2747.57567795     A.U. after   30 cycles
            NFock= 30  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739126585328D+03 PE=-9.636582608856D+03 EE= 2.584955337234D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jul 14 20:42:45 2021, MaxMem=  4294967296 cpu:      4295.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15923547D+03


 **** Warning!!: The largest beta MO coefficient is  0.16212557D+03

 Leave Link  801 at Wed Jul 14 20:42:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 20:42:47 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 20:42:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 20:47:15 2021, MaxMem=  4294967296 cpu:      4208.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 1.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.01D+00 5.80D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.19D-01 1.10D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-03 6.90D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-05 7.56D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-07 4.86D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-09 3.32D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-11 3.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-13 3.70D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-15 3.79D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-16 1.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 21:04:34 2021, MaxMem=  4294967296 cpu:     16601.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Wed Jul 14 21:04:46 2021, MaxMem=  4294967296 cpu:       179.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 21:04:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 21:08:19 2021, MaxMem=  4294967296 cpu:      3402.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.63065222D-02 5.85162008D+00-4.14218492D+00
 Polarizability= 1.73710759D+02 5.78458970D-01 1.51775958D+02
                -1.87514042D+00-2.79354078D+00 1.42780185D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001537747   -0.000271174   -0.000900679
      2        6          -0.003819518   -0.000750563   -0.001057694
      3        1           0.000236805   -0.001892165    0.001056472
      4        1          -0.000387302   -0.000116603    0.000436443
      5        1          -0.000156777    0.001675544   -0.001657623
      6        6           0.002323601   -0.000363132    0.003685874
      7        8          -0.000137600    0.002593897   -0.000846093
      8        8          -0.000594136   -0.002053016   -0.001069806
      9        1           0.000194245    0.000999650    0.000561559
     10        7           0.002521461   -0.000356333   -0.005337611
     11        1           0.002794218    0.000194857    0.000498939
     12        1          -0.000110207    0.001108610   -0.000038636
     13        1           0.000143095    0.000782899   -0.001831384
     14        1          -0.001800070    0.000237119    0.001087716
     15        6           0.004960853    0.004221562   -0.001993457
     16        1           0.000231338    0.000999730    0.001483015
     17        1           0.000698200    0.000115434   -0.000718044
     18        6          -0.001471402   -0.000833233   -0.001940527
     19        1          -0.001550898   -0.000781255   -0.001831860
     20        8           0.001384692    0.001639736    0.000476140
     21        6           0.000923229   -0.001327724    0.001511984
     22        7          -0.004066457   -0.004823171   -0.000140648
     23        1           0.003519117    0.001067540    0.004658791
     24        8          -0.001380349    0.000680196   -0.000966028
     25        1          -0.001140234   -0.001411013   -0.000218182
     26        1           0.002036506    0.001286737    0.000467301
     27       29          -0.004154082   -0.003450659    0.003797863
     28       17           0.000339417    0.000826533    0.000826176
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005337611 RMS     0.001960355
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 21:08:19 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.030105999 RMS     0.003935982
 Search for a local minimum.
 Step number  10 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39360D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.82D-03 DEPred=-1.13D-02 R= 6.90D-01
 TightC=F SS=  1.41D+00  RLast= 1.28D+00 DXNew= 5.0454D+00 3.8509D+00
 Trust test= 6.90D-01 RLast= 1.28D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00880  -0.00060   0.00237   0.00259   0.00352
     Eigenvalues ---    0.00451   0.00656   0.00837   0.01214   0.01278
     Eigenvalues ---    0.01529   0.02582   0.02628   0.02950   0.03243
     Eigenvalues ---    0.03815   0.03897   0.03946   0.04165   0.04469
     Eigenvalues ---    0.04536   0.04607   0.04814   0.04917   0.05297
     Eigenvalues ---    0.05370   0.05523   0.05819   0.06013   0.06416
     Eigenvalues ---    0.07168   0.07274   0.08082   0.08666   0.11081
     Eigenvalues ---    0.11679   0.13109   0.13131   0.13345   0.14882
     Eigenvalues ---    0.15950   0.16084   0.16480   0.16846   0.16901
     Eigenvalues ---    0.17514   0.18306   0.19125   0.21054   0.21098
     Eigenvalues ---    0.22376   0.22993   0.24303   0.27758   0.28227
     Eigenvalues ---    0.30877   0.31491   0.32057   0.33431   0.35468
     Eigenvalues ---    0.35655   0.36004   0.36510   0.36584   0.36716
     Eigenvalues ---    0.37061   0.37337   0.38815   0.41344   0.47289
     Eigenvalues ---    0.48035   0.51217   0.52024   0.55752   0.55907
     Eigenvalues ---    0.82732   0.85896   1.46129
 Eigenvalue     1 is  -8.80D-03 should be greater than     0.000000 Eigenvector:
                          D26       D27       R30       R25       D65
   1                    0.61778   0.52421   0.28149  -0.25219   0.15957
                          D67       D69       D54       A49       D56
   1                    0.13209   0.11989  -0.10434  -0.09336  -0.09188
 Eigenvalue     2 is  -6.03D-04 should be greater than     0.000000 Eigenvector:
                          D31       D37       D28       D34       D33
   1                   -0.29893  -0.29610  -0.29038  -0.28937  -0.28516
                          D32       D39       D38       D30       D29
   1                   -0.28505  -0.28233  -0.28221  -0.27661  -0.27650
 RFO step:  Lambda=-8.84978923D-03 EMin=-8.80194161D-03
 I=     1 Eig=   -8.80D-03 Dot1= -2.69D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -6.03D-04 Dot1= -5.80D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  8.49D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  7.26D-04.
 Quintic linear search produced a step of -0.07834.
 Iteration  1 RMS(Cart)=  0.16679268 RMS(Int)=  0.01443728
 Iteration  2 RMS(Cart)=  0.08662494 RMS(Int)=  0.00160898
 Iteration  3 RMS(Cart)=  0.00279200 RMS(Int)=  0.00016565
 Iteration  4 RMS(Cart)=  0.00000254 RMS(Int)=  0.00016564
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016564
 ITry= 1 IFail=0 DXMaxC= 8.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89104  -0.00183  -0.00091   0.00233   0.00141   2.89245
    R2        2.04620   0.00088   0.00027  -0.00112  -0.00085   2.04535
    R3        2.04761   0.00052   0.00004  -0.00036  -0.00032   2.04729
    R4        2.04646   0.00235   0.00028   0.00169   0.00196   2.04842
    R5        2.86201  -0.00665   0.00017  -0.00227  -0.00211   2.85991
    R6        2.78175   0.00040   0.00049  -0.00527  -0.00478   2.77696
    R7        2.05507  -0.00011   0.00018  -0.00076  -0.00059   2.05449
    R8        2.30421  -0.00458   0.00034   0.00098   0.00132   2.30552
    R9        2.46006   0.00017  -0.00025   0.00015  -0.00010   2.45997
   R10        3.74507  -0.00058   0.00392  -0.00613  -0.00221   3.74285
   R11        1.81452   0.00040  -0.00001  -0.00041  -0.00042   1.81410
   R12        1.91144  -0.00074   0.00011  -0.00031  -0.00020   1.91124
   R13        1.90787  -0.00051   0.00002  -0.00040  -0.00039   1.90748
   R14        2.05907  -0.00012  -0.00030   0.00027  -0.00003   2.05903
   R15        2.88716   0.00057   0.00070  -0.00257  -0.00187   2.88529
   R16        3.86281   0.00151  -0.00802  -0.00374  -0.01190   3.85091
   R17        2.87348   0.00001  -0.00027  -0.00049  -0.00062   2.87286
   R18        2.76376   0.00321  -0.00332  -0.00087  -0.00434   2.75942
   R19        2.04826   0.00028   0.00001  -0.00002  -0.00001   2.04825
   R20        2.04742   0.00016  -0.00005   0.00128   0.00124   2.04866
   R21        2.05295   0.00035   0.00044  -0.00120  -0.00075   2.05220
   R22        1.91137  -0.00019  -0.00053  -0.00364  -0.00393   1.90743
   R23        3.01550   0.00174  -0.00752  -0.00202  -0.00952   3.00597
   R24        2.30365   0.00042   0.00020  -0.00688  -0.00652   2.29713
   R25        3.95301   0.00154  -0.00483   0.13387   0.12905   4.08206
   R26        2.45803   0.00170  -0.00017   0.00679   0.00662   2.46465
   R27        1.90657   0.00041  -0.00047  -0.00026  -0.00079   1.90578
   R28        3.82715  -0.00167  -0.00002  -0.01942  -0.01949   3.80766
   R29        1.81443   0.00007   0.00002  -0.00072  -0.00070   1.81374
   R30        4.54349  -0.00113   0.00902  -0.14925  -0.14023   4.40326
    A1        1.95806  -0.00183  -0.00046   0.00219   0.00173   1.95980
    A2        1.90828  -0.00028  -0.00008  -0.00191  -0.00198   1.90630
    A3        1.92500   0.00024   0.00118  -0.00158  -0.00040   1.92460
    A4        1.88964   0.00044  -0.00190   0.00084  -0.00105   1.88859
    A5        1.88175   0.00123   0.00089   0.00233   0.00323   1.88497
    A6        1.89990   0.00028   0.00029  -0.00189  -0.00160   1.89830
    A7        1.92386   0.00372   0.00373  -0.00798  -0.00425   1.91961
    A8        1.94094   0.00120   0.00120  -0.00517  -0.00395   1.93699
    A9        1.92383  -0.00275  -0.00084  -0.00219  -0.00305   1.92078
   A10        1.87294  -0.00836  -0.00106   0.00356   0.00256   1.87550
   A11        1.88918   0.00196  -0.00193   0.00559   0.00365   1.89283
   A12        1.91171   0.00417  -0.00130   0.00670   0.00540   1.91711
   A13        2.13423  -0.02586  -0.00204   0.00392   0.00184   2.13608
   A14        2.08147   0.01308   0.00175  -0.00237  -0.00066   2.08082
   A15        2.06694   0.01278   0.00033  -0.00211  -0.00182   2.06512
   A16        2.04900  -0.03011  -0.00517   0.01636   0.01119   2.06019
   A17        1.99239  -0.00091   0.00002  -0.00505  -0.00503   1.98736
   A18        1.91804   0.00121  -0.00031  -0.00038  -0.00070   1.91735
   A19        1.92067   0.00153   0.00077  -0.00274  -0.00198   1.91870
   A20        1.85314  -0.00045  -0.00082  -0.00341  -0.00424   1.84891
   A21        1.90105   0.00090  -0.00373  -0.00505  -0.00890   1.89215
   A22        2.35177  -0.00019   0.00692  -0.00392   0.00296   2.35473
   A23        1.79972  -0.00065   0.00075   0.00231   0.00331   1.80303
   A24        1.86856  -0.00011   0.00527  -0.00365   0.00158   1.87014
   A25        1.72931  -0.00124  -0.00213   0.01264   0.01071   1.74002
   A26        2.03017   0.00058   0.00048  -0.00160  -0.00120   2.02897
   A27        2.01807  -0.00114  -0.00191   0.00389   0.00209   2.02016
   A28        1.65659   0.00080  -0.00180  -0.00523  -0.00726   1.64933
   A29        1.82809   0.00039  -0.00005   0.00384   0.00369   1.83178
   A30        1.91489   0.00009  -0.00060   0.00369   0.00309   1.91798
   A31        1.93524  -0.00001   0.00023  -0.00165  -0.00142   1.93383
   A32        1.97410  -0.00068   0.00082  -0.00224  -0.00142   1.97268
   A33        1.88398  -0.00017   0.00047  -0.00587  -0.00540   1.87858
   A34        1.85459   0.00029  -0.00030   0.00364   0.00334   1.85793
   A35        1.89734   0.00051  -0.00064   0.00239   0.00175   1.89909
   A36        1.17654   0.00029   0.00469   0.00035   0.00534   1.18188
   A37        1.97609   0.00016   0.00107  -0.02880  -0.02766   1.94843
   A38        2.08897  -0.00027   0.00006   0.00327   0.00350   2.09247
   A39        2.11035  -0.00020  -0.00020  -0.01057  -0.01084   2.09951
   A40        2.08292   0.00046   0.00021   0.00722   0.00737   2.09029
   A41        1.93891  -0.00049   0.00590  -0.00116   0.00566   1.94457
   A42        1.90594   0.00011   0.00259   0.00176   0.00399   1.90993
   A43        1.79809   0.00031  -0.00669   0.02942   0.02306   1.82114
   A44        2.06798  -0.00031   0.00372  -0.02706  -0.02248   2.04551
   A45        1.97264   0.00213   0.00036  -0.00237  -0.00200   1.97064
   A46        1.58877   0.00174   0.00146   0.00019   0.00171   1.59048
   A47        1.68276   0.00147   0.00289  -0.00698  -0.00409   1.67866
   A48        1.36282   0.00059   0.00082  -0.01776  -0.01707   1.34575
   A49        1.81223   0.00153  -0.00426   0.04590   0.04191   1.85413
   A50        1.65634   0.00076  -0.00022   0.02534   0.02539   1.68173
   A51        2.95159   0.00233   0.00228  -0.01758  -0.01536   2.93623
   A52        3.29937   0.00266   0.00382   0.00814   0.01204   3.31141
    D1       -0.90315  -0.00416  -0.00655   0.00158  -0.00499  -0.90814
    D2       -2.97820   0.00309  -0.00856   0.00559  -0.00295  -2.98115
    D3        1.18125  -0.00112  -0.00713   0.00208  -0.00506   1.17620
    D4       -2.99974  -0.00335  -0.00384   0.00041  -0.00345  -3.00319
    D5        1.20839   0.00390  -0.00586   0.00442  -0.00141   1.20698
    D6       -0.91534  -0.00031  -0.00443   0.00091  -0.00352  -0.91886
    D7        1.19487  -0.00366  -0.00489   0.00490  -0.00001   1.19486
    D8       -0.88018   0.00359  -0.00691   0.00892   0.00203  -0.87815
    D9       -3.00392  -0.00062  -0.00548   0.00540  -0.00007  -3.00399
   D10       -1.85290  -0.00047  -0.03129   0.04180   0.01052  -1.84239
   D11        1.25272  -0.00025  -0.02961   0.02310  -0.00651   1.24621
   D12        0.26320  -0.00200  -0.02822   0.03302   0.00480   0.26800
   D13       -2.91436  -0.00179  -0.02655   0.01432  -0.01222  -2.92658
   D14        2.32496  -0.00056  -0.03125   0.04579   0.01454   2.33950
   D15       -0.85259  -0.00035  -0.02957   0.02710  -0.00249  -0.85509
   D16       -2.58490   0.00001   0.00906   0.01472   0.02379  -2.56112
   D17       -0.55018   0.00107   0.00832   0.00875   0.01708  -0.53310
   D18        1.59296   0.00005   0.00440   0.02530   0.02970   1.62265
   D19       -2.65551   0.00111   0.00367   0.01933   0.02299  -2.63252
   D20       -0.45413   0.00018   0.00789   0.01310   0.02099  -0.43314
   D21        1.58059   0.00124   0.00715   0.00713   0.01428   1.59487
   D22        0.02283  -0.00372   0.02977  -0.04539  -0.01562   0.00722
   D23       -3.08308  -0.00395   0.02809  -0.02684   0.00124  -3.08184
   D24        0.13531  -0.00053  -0.00374   0.03103   0.02730   0.16261
   D25       -3.04085  -0.00113  -0.00215   0.01319   0.01104  -3.02981
   D26        2.40302  -0.00167   0.00424  -0.32461  -0.32048   2.08254
   D27       -2.06426   0.00015   0.00030  -0.27867  -0.27826  -2.34253
   D28       -1.74155   0.00100   0.00364   0.08512   0.08884  -1.65272
   D29        0.33787   0.00085   0.00398   0.07918   0.08323   0.42110
   D30        2.47441   0.00102   0.00390   0.07945   0.08343   2.55784
   D31        0.77073   0.00043   0.00811   0.08645   0.09463   0.86536
   D32        2.85015   0.00027   0.00845   0.08051   0.08903   2.93918
   D33       -1.29649   0.00044   0.00837   0.08079   0.08922  -1.20727
   D34        2.51834   0.00082   0.00504   0.08679   0.09170   2.61004
   D35       -1.68542   0.00067   0.00538   0.08085   0.08610  -1.59933
   D36        0.45112   0.00084   0.00530   0.08112   0.08630   0.53741
   D37        0.36260   0.00077   0.00640   0.07918   0.08556   0.44816
   D38        2.44202   0.00062   0.00674   0.07324   0.07996   2.52198
   D39       -1.70462   0.00079   0.00666   0.07351   0.08016  -1.62447
   D40        0.59513  -0.00096  -0.00045   0.02460   0.02436   0.61949
   D41       -1.64547  -0.00060   0.00238   0.01958   0.02177  -1.62370
   D42        2.58394  -0.00115   0.00260   0.02012   0.02274   2.60669
   D43        1.45125   0.00016   0.00434  -0.01809  -0.01350   1.43776
   D44       -1.64319   0.00059   0.00189  -0.01658  -0.01463  -1.65781
   D45       -2.75278   0.00114   0.00049  -0.02361  -0.02288  -2.77566
   D46        0.43596   0.00158  -0.00196  -0.02211  -0.02401   0.41196
   D47       -0.96088   0.00027  -0.00278  -0.01235  -0.01480  -0.97568
   D48        2.22786   0.00070  -0.00523  -0.01085  -0.01593   2.21193
   D49       -0.50157   0.00039  -0.00175  -0.01633  -0.01781  -0.51939
   D50        2.68717   0.00082  -0.00420  -0.01483  -0.01894   2.66823
   D51        1.11688  -0.00116   0.00542   0.01757   0.02285   1.13972
   D52       -1.19576  -0.00043  -0.00886   0.05366   0.04521  -1.15055
   D53       -1.00479  -0.00150   0.00761   0.02427   0.03175  -0.97304
   D54        2.96575  -0.00077  -0.00666   0.06036   0.05412   3.01987
   D55        3.01996  -0.00177   0.00839   0.02033   0.02869   3.04865
   D56        0.70732  -0.00103  -0.00589   0.05642   0.05106   0.75838
   D57        0.04055   0.00091   0.00837  -0.01718  -0.00874   0.03181
   D58        3.13573   0.00047   0.01078  -0.01915  -0.00811   3.12762
   D59       -2.68259   0.00175  -0.00545   0.04187   0.03635  -2.64624
   D60        0.30123  -0.00091  -0.00927   0.03373   0.02431   0.32554
   D61        1.91001  -0.00028  -0.00850   0.04683   0.03799   1.94799
   D62       -0.17751   0.00158  -0.01275  -0.01203  -0.02469  -0.20220
   D63        3.01107   0.00203  -0.01519  -0.01043  -0.02571   2.98536
   D64       -0.56825   0.00145   0.00728  -0.04275  -0.03539  -0.60364
   D65       -2.36820   0.00001   0.01156  -0.08402  -0.07243  -2.44063
   D66        1.47373   0.00059   0.00087  -0.02726  -0.02621   1.44752
   D67       -0.32622  -0.00085   0.00515  -0.06853  -0.06325  -0.38947
   D68       -2.81103   0.00232  -0.00909  -0.01906  -0.02782  -2.83886
   D69        1.67220   0.00088  -0.00481  -0.06033  -0.06486   1.60733
         Item               Value     Threshold  Converged?
 Maximum Force            0.030106     0.000450     NO 
 RMS     Force            0.003936     0.000300     NO 
 Maximum Displacement     0.833797     0.001800     NO 
 RMS     Displacement     0.248337     0.001200     NO 
 Predicted change in Energy=-1.820644D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 21:08:21 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.175953    2.148900    1.687817
      2          6           0       -4.074375    0.954405    1.357937
      3          1           0       -2.149262    1.854362    1.862851
      4          1           0       -3.545263    2.636851    2.581811
      5          1           0       -3.185286    2.862496    0.871912
      6          6           0       -3.467486    0.146218    0.231486
      7          8           0       -3.910241    0.174064   -0.905029
      8          8           0       -2.399836   -0.562257    0.461183
      9          1           0       -2.163188   -0.618246    1.389852
     10          7           0       -5.402104    1.401322    0.914265
     11          1           0       -4.173489    0.310844    2.228559
     12          1           0       -6.105192    0.738395    1.212749
     13          1           0       -5.637991    2.275320    1.360771
     14          1           0       -5.384777    4.332880   -0.949300
     15          6           0       -5.882906    4.091904   -1.887922
     16          1           0       -7.679241    5.269566   -2.023850
     17          1           0       -6.218153    6.228928   -1.940913
     18          6           0       -6.649584    5.325900   -2.357675
     19          1           0       -7.168471    2.634819   -2.501857
     20          8           0       -4.340208    2.484155   -2.703946
     21          6           0       -4.742630    3.628658   -2.780299
     22          7           0       -6.687703    2.896209   -1.653701
     23          1           0       -7.431032    3.075629   -0.996183
     24          8           0       -4.159562    4.467252   -3.591360
     25          1           0       -6.681587    5.419924   -3.439098
     26          1           0       -4.635241    5.296488   -3.676743
     27         29           0       -5.473004    1.335729   -1.267260
     28         17           0       -6.676186   -0.237805   -2.494339
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530621   0.000000
     3  H    1.082351   2.184243   0.000000
     4  H    1.083380   2.146730   1.754426   0.000000
     5  H    1.083978   2.160443   1.752609   1.761890   0.000000
     6  C    2.493317   1.513398   2.704963   3.425395   2.804987
     7  O    3.340959   2.399352   3.685866   4.284458   3.303142
     8  O    3.075282   2.430743   2.804908   4.005416   3.537593
     9  H    2.961684   2.475254   2.517481   3.731829   3.664493
    10  N    2.472449   1.469505   3.418485   2.784798   2.655392
    11  H    2.160076   1.087188   2.571709   2.435110   3.054172
    12  H    3.285675   2.047428   4.161418   3.468675   3.626821
    13  H    2.486880   2.046881   3.549721   2.449725   2.568953
    14  H    4.074685   4.295881   4.951747   4.327710   3.211947
    15  C    4.887613   4.863156   5.745866   5.249787   4.050343
    16  H    6.617751   6.561415   7.573026   6.725554   5.863025
    17  H    6.250543   6.580182   7.082465   6.364149   5.333210
    18  C    6.206887   6.288676   7.079357   6.423886   5.338534
    19  H    5.807726   5.224484   6.697181   6.242701   5.224932
    20  O    4.555817   4.348529   5.104166   5.347381   3.776738
    21  C    4.960667   4.972242   5.606471   5.582974   4.043633
    22  N    4.904753   4.435094   5.835154   5.280318   4.318192
    23  H    5.115504   4.616126   6.128838   5.300355   4.643443
    24  O    5.849098   6.069835   6.373140   6.468058   4.842030
    25  H    7.019568   7.053366   7.833637   7.337123   6.111413
    26  H    6.388688   6.672051   6.979643   6.887033   5.358819
    27  Cu   3.830166   2.998872   4.594979   4.497161   3.484355
    28  Cl   5.953018   4.799044   6.622334   6.620697   5.755858
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220030   0.000000
     8  O    1.301758   2.165647   0.000000
     9  H    1.904577   2.991058   0.959982   0.000000
    10  N    2.405040   2.653610   3.615873   3.846481   0.000000
    11  H    2.124581   3.147600   2.651749   2.368111   2.103808
    12  H    2.875942   3.101816   3.998276   4.172678   1.011384
    13  H    3.243370   3.540374   4.398494   4.521927   1.009397
    14  H    4.753777   4.412705   5.904380   6.353260   3.473788
    15  C    5.088671   4.495214   6.269871   6.838539   3.914416
    16  H    7.005292   6.435935   8.249707   8.760510   5.364810
    17  H    7.020316   6.562080   8.152901   8.626733   5.667782
    18  C    6.607466   6.012952   7.789525   8.336940   5.259668
    19  H    5.230830   4.384203   6.460710   7.126057   4.038744
    20  O    3.852837   2.959306   4.802469   5.578843   3.923213
    21  C    4.777470   4.017926   5.793069   6.486900   4.364142
    22  N    4.635318   3.960414   5.900807   6.487360   3.237576
    23  H    5.079204   4.563262   6.377386   6.862073   3.251102
    24  O    5.810719   5.070503   6.694453   7.393259   5.589677
    25  H    7.184400   6.451427   8.326588   8.955121   6.061189
    26  H    6.569869   5.869178   7.512946   8.171016   6.069411
    27  Cu   2.771872   1.980632   4.004276   4.672595   2.183663
    28  Cl   4.227689   3.216519   5.208411   5.966476   3.991066
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.223994   0.000000
    13  H    2.599421   1.613173   0.000000
    14  H    5.267142   4.256028   3.103884   0.000000
    15  C    5.844992   4.572700   3.730142   1.089593   0.000000
    16  H    7.413650   5.786597   4.958615   2.701223   2.152251
    17  H    7.522557   6.332795   5.183504   2.296260   2.163809
    18  C    7.232937   5.838620   4.914895   2.137602   1.526830
    19  H    6.061981   4.304100   4.170311   2.911255   2.037815
    20  O    5.392651   4.637170   4.271975   2.754577   2.372903
    21  C    6.034937   5.114159   4.447657   2.064180   1.520251
    22  N    5.298804   3.634833   3.251836   2.063449   1.460221
    23  H    5.352997   3.478489   3.067689   2.402090   2.055409
    24  O    7.151740   6.385085   5.613725   2.915422   2.452040
    25  H    8.032160   6.624849   5.832355   3.010395   2.192642
    26  H    7.742251   6.844275   5.958985   2.988192   2.491500
    27  Cu   3.867801   2.628101   2.795818   3.015261   2.854775
    28  Cl   5.373107   3.875758   4.717576   4.994602   4.443356
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.749867   0.000000
    18  C    1.083885   1.084104   0.000000
    19  H    2.726035   3.759705   2.744440   0.000000
    20  O    4.401158   4.258195   3.678130   2.839474   0.000000
    21  C    3.447968   3.105341   2.587608   2.636276   1.215591
    22  N    2.598650   3.377867   2.529908   1.009371   2.604522
    23  H    2.435378   3.508117   2.743728   1.590693   3.580432
    24  O    3.935598   3.172581   2.908515   3.687595   2.180095
    25  H    1.738059   1.764601   1.085975   2.978638   3.826389
    26  H    3.463916   2.527481   2.407983   3.857732   2.990418
    27  Cu   4.573291   4.995243   4.300559   2.467078   2.160133
    28  Cl   5.617705   6.506513   5.565447   2.914510   3.593020
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.364110   0.000000
    23  H    3.273594   1.008494   0.000000
    24  O    1.304235   3.551647   4.401599   0.000000
    25  H    2.720700   3.091411   3.467740   2.700255   0.000000
    26  H    1.896524   3.750552   4.464758   0.959788   2.063794
    27  Cu   2.842579   2.014926   2.633365   4.114973   4.781026
    28  Cl   4.332430   3.244818   3.713907   5.447423   5.736070
                   26         27         28
    26  H    0.000000
    27  Cu   4.711164   0.000000
    28  Cl   6.015974   2.330103   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 9.09D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.256105    2.513653   -0.533308
      2          6           0       -2.512430    1.028108   -0.798366
      3          1           0       -2.972764    2.936797    0.158669
      4          1           0       -2.323865    3.059411   -1.466725
      5          1           0       -1.265091    2.655453   -0.117625
      6          6           0       -2.615382    0.279009    0.512597
      7          8           0       -1.723853   -0.445777    0.922883
      8          8           0       -3.664505    0.453106    1.263334
      9          1           0       -4.365928    0.953896    0.840511
     10          7           0       -1.407383    0.431449   -1.561462
     11          1           0       -3.446023    0.901931   -1.341008
     12          1           0       -1.763430   -0.289666   -2.174750
     13          1           0       -0.990345    1.126151   -2.163418
     14          1           0        1.729689    1.705491   -0.785058
     15          6           0        2.338388    0.846769   -0.503466
     16          1           0        3.940217    0.654936   -1.928082
     17          1           0        3.963553    2.167390   -1.048325
     18          6           0        3.773818    1.104040   -0.955753
     19          1           0        2.230754   -1.161982   -0.829077
     20          8           0        1.127064    0.171266    1.421906
     21          6           0        2.115459    0.736601    0.996310
     22          7           0        1.698336   -0.338285   -1.067580
     23          1           0        1.713517   -0.320284   -2.075799
     24          8           0        2.953302    1.290387    1.828397
     25          1           0        4.513448    0.673272   -0.287375
     26          1           0        3.761064    1.586997    1.403267
     27         29           0       -0.087150   -0.623190   -0.178312
     28         17           0        0.068667   -2.942963   -0.024182
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6590665      0.3683966      0.3058973
 Leave Link  202 at Wed Jul 14 21:08:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.5756793833 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2215
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.67D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.78%
 GePol: Cavity surface area                          =    300.279 Ang**2
 GePol: Cavity volume                                =    306.463 Ang**3
 Leave Link  301 at Wed Jul 14 21:08:21 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.40D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.26D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 21:08:21 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 21:08:21 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999813   -0.007287    0.017220    0.004949 Ang=  -2.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03738609995    
 Leave Link  401 at Wed Jul 14 21:08:24 2021, MaxMem=  4294967296 cpu:        41.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14718675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2200.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.30D-15 for   1818    451.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2200.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.43D-13 for   1938   1937.
 E= -2747.44880081354    
 DIIS: error= 3.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.44880081354     IErMin= 1 ErrMin= 3.40D-02
 ErrMax= 3.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+00
 IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.11D-02 MaxDP=1.44D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.34D-02    CP:  2.09D+00
 E= -2746.09283951859     Delta-E=        1.355961294950 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.31D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.44880081354     IErMin= 1 ErrMin= 3.40D-02
 ErrMax= 6.31D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D+01 BMatP= 1.72D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.884D+00 0.116D+00
 Coeff:      0.884D+00 0.116D+00
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.392 Goal=   None    Shift=    0.000
 RMSDP=1.58D-01 MaxDP=2.45D+01 DE= 1.36D+00 OVMax= 2.75D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-02    CP:  7.66D-01 -6.68D-02
 E= -2747.51578541910     Delta-E=       -1.422945900511 Rises=F Damp=F
 DIIS: error= 1.61D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.51578541910     IErMin= 3 ErrMin= 1.61D-02
 ErrMax= 1.61D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.59D-01 BMatP= 1.72D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-01 0.151D+00 0.803D+00
 Coeff:      0.466D-01 0.151D+00 0.803D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.13D-02 MaxDP=1.79D+00 DE=-1.42D+00 OVMax= 5.33D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.53D-03    CP:  8.39D-01 -1.10D-02  6.90D-01
 E= -2747.57350571331     Delta-E=       -0.057720294208 Rises=F Damp=F
 DIIS: error= 2.44D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57350571331     IErMin= 4 ErrMin= 2.44D-03
 ErrMax= 2.44D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-02 BMatP= 5.59D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-02 0.848D-02 0.142D+00 0.854D+00
 Coeff:     -0.364D-02 0.848D-02 0.142D+00 0.854D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.46D-04 MaxDP=8.51D-02 DE=-5.77D-02 OVMax= 1.35D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.48D-04    CP:  8.36D-01 -1.90D-02  6.90D-01  9.76D-01
 E= -2747.57534626039     Delta-E=       -0.001840547089 Rises=F Damp=F
 DIIS: error= 5.32D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57534626039     IErMin= 5 ErrMin= 5.32D-04
 ErrMax= 5.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-03 BMatP= 1.41D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-02-0.540D-02 0.310D-01 0.339D+00 0.638D+00
 Coeff:     -0.259D-02-0.540D-02 0.310D-01 0.339D+00 0.638D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.28D-04 MaxDP=6.12D-02 DE=-1.84D-03 OVMax= 5.36D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.90D-04    CP:  8.40D-01 -1.88D-02  6.97D-01  9.93D-01  9.92D-01
 E= -2747.57603625445     Delta-E=       -0.000689994053 Rises=F Damp=F
 DIIS: error= 4.08D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57603625445     IErMin= 6 ErrMin= 4.08D-04
 ErrMax= 4.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-04 BMatP= 2.81D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-03-0.232D-02 0.797D-02 0.183D-02 0.144D+00 0.849D+00
 Coeff:     -0.815D-03-0.232D-02 0.797D-02 0.183D-02 0.144D+00 0.849D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.07D-04 MaxDP=6.82D-02 DE=-6.90D-04 OVMax= 4.65D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  8.37D-01 -2.08D-02  7.09D-01  9.81D-01  9.74D-01
                    CP:  1.40D+00
 E= -2747.57620750640     Delta-E=       -0.000171251957 Rises=F Damp=F
 DIIS: error= 3.08D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57620750640     IErMin= 7 ErrMin= 3.08D-04
 ErrMax= 3.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-04 BMatP= 3.77D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03-0.364D-05-0.172D-02-0.756D-01-0.844D-01 0.341D+00
 Coeff-Com:  0.820D+00
 Coeff:      0.129D-03-0.364D-05-0.172D-02-0.756D-01-0.844D-01 0.341D+00
 Coeff:      0.820D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.18D-04 MaxDP=2.94D-02 DE=-1.71D-04 OVMax= 5.33D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.47D-05    CP:  8.37D-01 -2.17D-02  7.15D-01  9.80D-01  1.00D+00
                    CP:  1.73D+00  1.52D+00
 E= -2747.57632447416     Delta-E=       -0.000116967760 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57632447416     IErMin= 8 ErrMin= 2.72D-04
 ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-05 BMatP= 1.11D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03 0.381D-03-0.317D-02-0.700D-02-0.444D-01-0.169D+00
 Coeff-Com:  0.171D+00 0.105D+01
 Coeff:      0.191D-03 0.381D-03-0.317D-02-0.700D-02-0.444D-01-0.169D+00
 Coeff:      0.171D+00 0.105D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=1.95D-02 DE=-1.17D-04 OVMax= 6.46D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.10D-05    CP:  8.37D-01 -2.16D-02  7.15D-01  9.85D-01  1.05D+00
                    CP:  1.97D+00  2.00D+00  2.03D+00
 E= -2747.57643097792     Delta-E=       -0.000106503760 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57643097792     IErMin= 9 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-05 BMatP= 5.27D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-04 0.223D-03-0.298D-04 0.270D-01 0.226D-01-0.183D+00
 Coeff-Com: -0.346D+00 0.207D+00 0.127D+01
 Coeff:      0.717D-04 0.223D-03-0.298D-04 0.270D-01 0.226D-01-0.183D+00
 Coeff:     -0.346D+00 0.207D+00 0.127D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=2.44D-02 DE=-1.07D-04 OVMax= 8.92D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.73D-05    CP:  8.37D-01 -2.14D-02  7.18D-01  9.93D-01  1.11D+00
                    CP:  2.27D+00  2.56D+00  3.00D+00  2.18D+00
 E= -2747.57655086425     Delta-E=       -0.000119886326 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57655086425     IErMin=10 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-05 BMatP= 3.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03-0.485D-03 0.365D-02 0.246D-01 0.779D-01 0.160D+00
 Coeff-Com: -0.445D+00-0.153D+01 0.802D+00 0.191D+01
 Coeff:     -0.259D-03-0.485D-03 0.365D-02 0.246D-01 0.779D-01 0.160D+00
 Coeff:     -0.445D+00-0.153D+01 0.802D+00 0.191D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.12D-04 MaxDP=6.42D-02 DE=-1.20D-04 OVMax= 2.14D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.67D-04    CP:  8.39D-01 -2.02D-02  7.23D-01  1.01D+00  1.24D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.57674286556     Delta-E=       -0.000192001310 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57674286556     IErMin=11 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-05 BMatP= 2.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-03-0.288D-03 0.226D-03-0.402D-02 0.143D-01 0.161D+00
 Coeff-Com:  0.105D+00-0.614D+00-0.419D+00 0.409D+00 0.135D+01
 Coeff:     -0.174D-03-0.288D-03 0.226D-03-0.402D-02 0.143D-01 0.161D+00
 Coeff:      0.105D+00-0.614D+00-0.419D+00 0.409D+00 0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.75D-04 MaxDP=4.68D-02 DE=-1.92D-04 OVMax= 1.51D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.30D-04    CP:  8.41D-01 -1.93D-02  7.26D-01  1.02D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00
 E= -2747.57680969598     Delta-E=       -0.000066830418 Rises=F Damp=F
 DIIS: error= 4.39D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57680969598     IErMin=12 ErrMin= 4.39D-05
 ErrMax= 4.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-06 BMatP= 1.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-04 0.543D-04-0.177D-02-0.563D-02-0.188D-01 0.393D-02
 Coeff-Com:  0.210D+00 0.314D+00-0.393D+00-0.594D+00 0.410D+00 0.108D+01
 Coeff:     -0.295D-04 0.543D-04-0.177D-02-0.563D-02-0.188D-01 0.393D-02
 Coeff:      0.210D+00 0.314D+00-0.393D+00-0.594D+00 0.410D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.78D-02 DE=-6.68D-05 OVMax= 6.62D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.79D-05    CP:  8.42D-01 -1.87D-02  7.27D-01  1.03D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.55D+00
 E= -2747.57682141153     Delta-E=       -0.000011715550 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57682141153     IErMin=13 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-07 BMatP= 3.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04 0.627D-04-0.676D-03 0.453D-03-0.437D-02-0.213D-01
 Coeff-Com:  0.319D-02 0.115D+00 0.334D-01-0.133D+00-0.215D+00 0.169D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.222D-04 0.627D-04-0.676D-03 0.453D-03-0.437D-02-0.213D-01
 Coeff:      0.319D-02 0.115D+00 0.334D-01-0.133D+00-0.215D+00 0.169D+00
 Coeff:      0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.18D-05 MaxDP=1.19D-02 DE=-1.17D-05 OVMax= 2.38D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.88D-06    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.75D+00  1.69D+00
 E= -2747.57682266467     Delta-E=       -0.000001253146 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57682266467     IErMin=14 ErrMin= 5.45D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-07 BMatP= 6.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.893D-05 0.112D-04 0.157D-04 0.717D-03 0.177D-02-0.145D-02
 Coeff-Com: -0.317D-01-0.335D-01 0.636D-01 0.662D-01-0.120D+00-0.107D+00
 Coeff-Com:  0.429D+00 0.732D+00
 Coeff:      0.893D-05 0.112D-04 0.157D-04 0.717D-03 0.177D-02-0.145D-02
 Coeff:     -0.317D-01-0.335D-01 0.636D-01 0.662D-01-0.120D+00-0.107D+00
 Coeff:      0.429D+00 0.732D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.49D-03 DE=-1.25D-06 OVMax= 4.17D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.79D+00  1.84D+00  1.22D+00
 E= -2747.57682273617     Delta-E=       -0.000000071492 Rises=F Damp=F
 DIIS: error= 2.58D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57682273617     IErMin=15 ErrMin= 2.58D-06
 ErrMax= 2.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-06-0.296D-05 0.150D-03 0.120D-03 0.126D-02 0.277D-02
 Coeff-Com: -0.129D-01-0.310D-01 0.190D-01 0.486D-01-0.118D-01-0.716D-01
 Coeff-Com: -0.197D-01 0.293D+00 0.782D+00
 Coeff:      0.706D-06-0.296D-05 0.150D-03 0.120D-03 0.126D-02 0.277D-02
 Coeff:     -0.129D-01-0.310D-01 0.190D-01 0.486D-01-0.118D-01-0.716D-01
 Coeff:     -0.197D-01 0.293D+00 0.782D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=7.81D-04 DE=-7.15D-08 OVMax= 9.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.81D+00  1.91D+00  1.33D+00  1.40D+00
 E= -2747.57682275025     Delta-E=       -0.000000014084 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57682275025     IErMin=16 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.12D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-08-0.152D-05 0.560D-04-0.269D-04 0.154D-03 0.566D-03
 Coeff-Com: -0.331D-03-0.390D-02-0.582D-03 0.623D-02 0.870D-02-0.104D-01
 Coeff-Com: -0.669D-01-0.110D-02 0.269D+00 0.798D+00
 Coeff:     -0.520D-08-0.152D-05 0.560D-04-0.269D-04 0.154D-03 0.566D-03
 Coeff:     -0.331D-03-0.390D-02-0.582D-03 0.623D-02 0.870D-02-0.104D-01
 Coeff:     -0.669D-01-0.110D-02 0.269D+00 0.798D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.07D-04 DE=-1.41D-08 OVMax= 4.58D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.19D-07    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.81D+00  1.94D+00  1.37D+00  1.46D+00
                    CP:  1.26D+00
 E= -2747.57682275707     Delta-E=       -0.000000006821 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57682275707     IErMin=17 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-09 BMatP= 6.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-06 0.760D-06-0.504D-04-0.321D-04-0.428D-03-0.966D-03
 Coeff-Com:  0.490D-02 0.115D-01-0.721D-02-0.177D-01 0.528D-02 0.248D-01
 Coeff-Com: -0.593D-02-0.111D+00-0.223D+00 0.191D+00 0.113D+01
 Coeff:     -0.366D-06 0.760D-06-0.504D-04-0.321D-04-0.428D-03-0.966D-03
 Coeff:      0.490D-02 0.115D-01-0.721D-02-0.177D-01 0.528D-02 0.248D-01
 Coeff:     -0.593D-02-0.111D+00-0.223D+00 0.191D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.69D-04 DE=-6.82D-09 OVMax= 5.98D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.46D-07    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.81D+00  1.96D+00  1.38D+00  1.41D+00
                    CP:  1.54D+00  2.36D+00
 E= -2747.57682276473     Delta-E=       -0.000000007657 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57682276473     IErMin=18 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-09 BMatP= 3.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-06 0.154D-05-0.336D-04-0.246D-04-0.606D-04-0.103D-03
 Coeff-Com: -0.101D-02-0.377D-03 0.797D-03 0.666D-03-0.580D-02 0.267D-02
 Coeff-Com:  0.508D-01 0.366D-01-0.880D-01-0.606D+00-0.584D+00 0.219D+01
 Coeff:      0.462D-06 0.154D-05-0.336D-04-0.246D-04-0.606D-04-0.103D-03
 Coeff:     -0.101D-02-0.377D-03 0.797D-03 0.666D-03-0.580D-02 0.267D-02
 Coeff:      0.508D-01 0.366D-01-0.880D-01-0.606D+00-0.584D+00 0.219D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.57D-06 MaxDP=2.48D-04 DE=-7.66D-09 OVMax= 1.13D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.80D+00  1.95D+00  1.33D+00  1.31D+00
                    CP:  2.07D+00  3.00D+00  2.86D+00
 E= -2747.57682277621     Delta-E=       -0.000000011482 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57682277621     IErMin=19 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-09 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-06-0.156D-05 0.796D-04 0.121D-03 0.575D-03 0.663D-03
 Coeff-Com: -0.587D-02-0.117D-01 0.866D-02 0.200D-01-0.707D-02-0.283D-01
 Coeff-Com: -0.665D-02 0.111D+00 0.230D+00-0.102D+00-0.928D+00-0.216D+00
 Coeff-Com:  0.193D+01
 Coeff:     -0.120D-06-0.156D-05 0.796D-04 0.121D-03 0.575D-03 0.663D-03
 Coeff:     -0.587D-02-0.117D-01 0.866D-02 0.200D-01-0.707D-02-0.283D-01
 Coeff:     -0.665D-02 0.111D+00 0.230D+00-0.102D+00-0.928D+00-0.216D+00
 Coeff:      0.193D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=3.87D-04 DE=-1.15D-08 OVMax= 1.38D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  8.43D-01 -1.86D-02  7.26D-01  1.03D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.79D+00  1.96D+00  1.28D+00  1.10D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.57682278454     Delta-E=       -0.000000008330 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57682278454     IErMin=20 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-06-0.171D-05 0.555D-04 0.737D-04 0.309D-03 0.451D-03
 Coeff-Com: -0.192D-02-0.521D-02 0.333D-02 0.833D-02 0.211D-03-0.137D-01
 Coeff-Com: -0.289D-01 0.280D-01 0.136D+00 0.260D+00-0.698D-01-0.116D+01
 Coeff-Com:  0.678D+00 0.117D+01
 Coeff:     -0.370D-06-0.171D-05 0.555D-04 0.737D-04 0.309D-03 0.451D-03
 Coeff:     -0.192D-02-0.521D-02 0.333D-02 0.833D-02 0.211D-03-0.137D-01
 Coeff:     -0.289D-01 0.280D-01 0.136D+00 0.260D+00-0.698D-01-0.116D+01
 Coeff:      0.678D+00 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=2.83D-04 DE=-8.33D-09 OVMax= 8.51D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57682278711     Delta-E=       -0.000000002568 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57682278711     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.35D-11 BMatP= 4.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-06-0.166D-04-0.225D-04-0.109D-03-0.535D-04 0.150D-02
 Coeff-Com:  0.244D-02-0.217D-02-0.459D-02 0.243D-02 0.604D-02-0.211D-02
 Coeff-Com: -0.279D-01-0.411D-01 0.771D-01 0.242D+00-0.178D+00-0.420D+00
 Coeff-Com:  0.292D+00 0.105D+01
 Coeff:     -0.117D-06-0.166D-04-0.225D-04-0.109D-03-0.535D-04 0.150D-02
 Coeff:      0.244D-02-0.217D-02-0.459D-02 0.243D-02 0.604D-02-0.211D-02
 Coeff:     -0.279D-01-0.411D-01 0.771D-01 0.242D+00-0.178D+00-0.420D+00
 Coeff:      0.292D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.18D-07 MaxDP=8.16D-05 DE=-2.57D-09 OVMax= 3.18D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.10D-07    CP:  1.00D+00
 E= -2747.57682278739     Delta-E=       -0.000000000286 Rises=F Damp=F
 DIIS: error= 9.65D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57682278739     IErMin=20 ErrMin= 9.65D-08
 ErrMax= 9.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-11 BMatP= 9.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04-0.198D-04-0.713D-04-0.207D-04 0.713D-03 0.129D-02
 Coeff-Com: -0.121D-02-0.236D-02 0.919D-03 0.374D-02 0.270D-02-0.125D-01
 Coeff-Com: -0.286D-01-0.872D-02 0.766D-01 0.936D-01-0.193D+00-0.838D-01
 Coeff-Com:  0.270D+00 0.881D+00
 Coeff:     -0.135D-04-0.198D-04-0.713D-04-0.207D-04 0.713D-03 0.129D-02
 Coeff:     -0.121D-02-0.236D-02 0.919D-03 0.374D-02 0.270D-02-0.125D-01
 Coeff:     -0.286D-01-0.872D-02 0.766D-01 0.936D-01-0.193D+00-0.838D-01
 Coeff:      0.270D+00 0.881D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.39D-05 DE=-2.86D-10 OVMax= 4.94D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.61D-08    CP:  1.00D+00  1.16D+00
 E= -2747.57682278741     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 6.50D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57682278741     IErMin=20 ErrMin= 6.50D-08
 ErrMax= 6.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.72D-12 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.732D-06 0.419D-05-0.155D-04-0.208D-03-0.184D-03 0.264D-03
 Coeff-Com:  0.502D-03-0.515D-03-0.520D-03 0.138D-02 0.386D-02 0.194D-02
 Coeff-Com: -0.252D-01-0.409D-01 0.808D-01 0.621D-01-0.115D+00-0.253D+00
 Coeff-Com:  0.218D+00 0.107D+01
 Coeff:      0.732D-06 0.419D-05-0.155D-04-0.208D-03-0.184D-03 0.264D-03
 Coeff:      0.502D-03-0.515D-03-0.520D-03 0.138D-02 0.386D-02 0.194D-02
 Coeff:     -0.252D-01-0.409D-01 0.808D-01 0.621D-01-0.115D+00-0.253D+00
 Coeff:      0.218D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.92D-08 MaxDP=7.93D-06 DE=-1.27D-11 OVMax= 2.28D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.32D-08    CP:  1.00D+00  1.22D+00  1.79D+00
 E= -2747.57682278740     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 3.78D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57682278741     IErMin=20 ErrMin= 3.78D-08
 ErrMax= 3.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-12 BMatP= 6.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05-0.190D-04 0.602D-05 0.656D-04 0.194D-04-0.501D-04
 Coeff-Com: -0.101D-03-0.156D-04 0.278D-03 0.181D-03-0.132D-02-0.330D-02
 Coeff-Com:  0.195D-02 0.676D-02-0.405D-02 0.717D-02-0.611D-02-0.169D+00
 Coeff-Com: -0.746D-01 0.124D+01
 Coeff:     -0.112D-05-0.190D-04 0.602D-05 0.656D-04 0.194D-04-0.501D-04
 Coeff:     -0.101D-03-0.156D-04 0.278D-03 0.181D-03-0.132D-02-0.330D-02
 Coeff:      0.195D-02 0.676D-02-0.405D-02 0.717D-02-0.611D-02-0.169D+00
 Coeff:     -0.746D-01 0.124D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=2.34D-06 DE= 7.28D-12 OVMax= 1.65D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.22D+00  1.96D+00  1.20D+00
 E= -2747.57682278743     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 3.16D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57682278743     IErMin=20 ErrMin= 3.16D-08
 ErrMax= 3.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-12 BMatP= 2.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-05 0.687D-04 0.700D-04-0.100D-03-0.184D-03 0.172D-03
 Coeff-Com:  0.222D-03-0.246D-03-0.131D-02-0.133D-02 0.665D-02 0.147D-01
 Coeff-Com: -0.236D-01-0.268D-01 0.449D-01 0.103D+00-0.137D+00-0.463D+00
 Coeff-Com:  0.352D+00 0.113D+01
 Coeff:      0.247D-05 0.687D-04 0.700D-04-0.100D-03-0.184D-03 0.172D-03
 Coeff:      0.222D-03-0.246D-03-0.131D-02-0.133D-02 0.665D-02 0.147D-01
 Coeff:     -0.236D-01-0.268D-01 0.449D-01 0.103D+00-0.137D+00-0.463D+00
 Coeff:      0.352D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=2.52D-06 DE=-2.73D-11 OVMax= 1.58D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00  1.22D+00  1.94D+00  9.00D-01  1.60D+00
 E= -2747.57682278737     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57682278743     IErMin=20 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.63D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04 0.247D-04-0.300D-04-0.515D-04 0.725D-04 0.653D-04
 Coeff-Com: -0.251D-03-0.424D-03 0.405D-03 0.370D-02 0.367D-02-0.127D-01
 Coeff-Com: -0.354D-02 0.120D-01 0.297D-01 0.105D-01-0.109D+00-0.312D+00
 Coeff-Com:  0.323D+00 0.105D+01
 Coeff:      0.156D-04 0.247D-04-0.300D-04-0.515D-04 0.725D-04 0.653D-04
 Coeff:     -0.251D-03-0.424D-03 0.405D-03 0.370D-02 0.367D-02-0.127D-01
 Coeff:     -0.354D-02 0.120D-01 0.297D-01 0.105D-01-0.109D+00-0.312D+00
 Coeff:      0.323D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=2.01D-06 DE= 5.82D-11 OVMax= 1.27D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.61D-09    CP:  1.00D+00  1.21D+00  1.95D+00  7.52D-01  1.80D+00
                    CP:  1.57D+00
 E= -2747.57682278742     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57682278743     IErMin=20 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-13 BMatP= 7.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-05-0.301D-06 0.222D-04-0.193D-04-0.124D-04-0.978D-04
 Coeff-Com:  0.233D-03 0.296D-03-0.247D-02-0.457D-02 0.105D-01 0.138D-01
 Coeff-Com: -0.266D-01-0.630D-01 0.840D-01 0.319D+00-0.158D+00-0.916D+00
 Coeff-Com: -0.284D+00 0.203D+01
 Coeff:     -0.370D-05-0.301D-06 0.222D-04-0.193D-04-0.124D-04-0.978D-04
 Coeff:      0.233D-03 0.296D-03-0.247D-02-0.457D-02 0.105D-01 0.138D-01
 Coeff:     -0.266D-01-0.630D-01 0.840D-01 0.319D+00-0.158D+00-0.916D+00
 Coeff:     -0.284D+00 0.203D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=1.71D-06 DE=-4.82D-11 OVMax= 2.12D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.33D-09    CP:  1.00D+00  1.20D+00  2.04D+00  6.62D-01  2.06D+00
                    CP:  1.94D+00  3.00D+00
 E= -2747.57682278747     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57682278747     IErMin=20 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-13 BMatP= 5.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-05-0.984D-06-0.251D-04 0.202D-05 0.138D-03 0.959D-04
 Coeff-Com: -0.409D-03-0.138D-02 0.333D-04 0.342D-02-0.366D-03-0.986D-03
 Coeff-Com: -0.598D-02-0.279D-01 0.802D-02 0.269D+00-0.407D-01-0.741D+00
 Coeff-Com: -0.451D+00 0.199D+01
 Coeff:      0.212D-05-0.984D-06-0.251D-04 0.202D-05 0.138D-03 0.959D-04
 Coeff:     -0.409D-03-0.138D-02 0.333D-04 0.342D-02-0.366D-03-0.986D-03
 Coeff:     -0.598D-02-0.279D-01 0.802D-02 0.269D+00-0.407D-01-0.741D+00
 Coeff:     -0.451D+00 0.199D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=3.34D-06 DE=-5.09D-11 OVMax= 2.40D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.00D+00  1.19D+00  2.23D+00  6.67D-01  2.20D+00
                    CP:  2.31D+00  3.00D+00  2.13D+00
 E= -2747.57682278743     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 6.45D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57682278747     IErMin=20 ErrMin= 6.45D-09
 ErrMax= 6.45D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.59D-14 BMatP= 2.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-04 0.282D-04 0.252D-04-0.146D-05-0.363D-03-0.577D-03
 Coeff-Com:  0.211D-02 0.579D-02-0.890D-02-0.120D-01 0.209D-01 0.453D-01
 Coeff-Com: -0.779D-01-0.224D+00 0.274D+00 0.544D+00-0.234D+00-0.138D+01
 Coeff-Com:  0.977D+00 0.107D+01
 Coeff:     -0.181D-04 0.282D-04 0.252D-04-0.146D-05-0.363D-03-0.577D-03
 Coeff:      0.211D-02 0.579D-02-0.890D-02-0.120D-01 0.209D-01 0.453D-01
 Coeff:     -0.779D-01-0.224D+00 0.274D+00 0.544D+00-0.234D+00-0.138D+01
 Coeff:      0.977D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.57D-06 DE= 3.91D-11 OVMax= 1.49D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.47D-09    CP:  1.00D+00  1.18D+00  2.35D+00  7.48D-01  2.33D+00
                    CP:  2.52D+00  3.00D+00  2.64D+00  1.50D+00
 E= -2747.57682278732     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 1.87D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57682278747     IErMin=20 ErrMin= 1.87D-09
 ErrMax= 1.87D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-14 BMatP= 9.59D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-06-0.885D-05-0.287D-05 0.213D-05 0.425D-04 0.113D-03
 Coeff-Com:  0.195D-03-0.571D-03-0.124D-02 0.217D-02 0.633D-02-0.713D-02
 Coeff-Com: -0.355D-01 0.279D-02 0.112D+00 0.845D-01-0.238D+00-0.112D+00
 Coeff-Com:  0.239D+00 0.947D+00
 Coeff:      0.396D-06-0.885D-05-0.287D-05 0.213D-05 0.425D-04 0.113D-03
 Coeff:      0.195D-03-0.571D-03-0.124D-02 0.217D-02 0.633D-02-0.713D-02
 Coeff:     -0.355D-01 0.279D-02 0.112D+00 0.845D-01-0.238D+00-0.112D+00
 Coeff:      0.239D+00 0.947D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.45D-09 MaxDP=6.67D-07 DE= 1.04D-10 OVMax= 3.21D-07

 Error on total polarization charges =  0.01503
 SCF Done:  E(UBHandHLYP) =  -2747.57682279     A.U. after   30 cycles
            NFock= 30  Conv=0.45D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739160595932D+03 PE=-9.647815882388D+03 EE= 2.590502784286D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 14 21:12:55 2021, MaxMem=  4294967296 cpu:      4306.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11740067D+03


 **** Warning!!: The largest beta MO coefficient is  0.11465289D+03

 Leave Link  801 at Wed Jul 14 21:12:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 21:12:58 2021, MaxMem=  4294967296 cpu:        45.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 21:12:59 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 21:17:29 2021, MaxMem=  4294967296 cpu:      4296.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.49D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.35D+00 6.38D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-01 1.58D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-03 5.86D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-05 6.63D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-07 5.82D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-09 4.76D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-11 4.31D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-13 2.91D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-15 3.80D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.11D-15 5.50D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-16 2.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 21:35:25 2021, MaxMem=  4294967296 cpu:     17153.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Wed Jul 14 21:35:36 2021, MaxMem=  4294967296 cpu:       165.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 21:35:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 21:39:10 2021, MaxMem=  4294967296 cpu:      3424.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.03861089D-01 6.09056693D+00-4.30028976D+00
 Polarizability= 1.68479722D+02 5.67227819D-01 1.59206113D+02
                -3.16876491D+00-3.78361347D+00 1.40505193D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001723389    0.000122270   -0.001103922
      2        6          -0.002901378    0.000315567   -0.000622976
      3        1           0.000543525   -0.001637410    0.001103544
      4        1          -0.000433107    0.000089349    0.000650853
      5        1          -0.000211116    0.000808353   -0.001308379
      6        6           0.002702857    0.001159407    0.001243492
      7        8          -0.000379860    0.000603273   -0.000038867
      8        8          -0.001023805   -0.002686411   -0.000111100
      9        1           0.001034259    0.000544350    0.000562615
     10        7           0.001558941   -0.001639681   -0.005152039
     11        1           0.002177490    0.000138551    0.000258122
     12        1          -0.000096470    0.000938536   -0.000719449
     13        1          -0.000213626    0.000259069   -0.001445542
     14        1          -0.001759538    0.000153610    0.000314713
     15        6           0.005252525    0.006093367    0.000617604
     16        1           0.000145403    0.000487323    0.001700467
     17        1           0.000844736    0.000018748   -0.000831088
     18        6          -0.001537309   -0.000837034   -0.002352153
     19        1          -0.001848470   -0.001240239   -0.003425349
     20        8           0.002163802    0.002617139    0.000274361
     21        6           0.000826210   -0.000989581    0.000809256
     22        7          -0.005124558   -0.005296621   -0.001986460
     23        1           0.002645331    0.001132244    0.005672178
     24        8          -0.000980606    0.000304443   -0.001385934
     25        1          -0.001443324   -0.001329446   -0.000744811
     26        1           0.002516989    0.001612640    0.001204179
     27       29          -0.002726884   -0.002518050    0.006340322
     28       17          -0.000008625    0.000776233    0.000476364
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006340322 RMS     0.002082998
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 21:39:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.027874275 RMS     0.003799224
 Search for a local minimum.
 Step number  11 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37992D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01453  -0.00027   0.00038   0.00252   0.00294
     Eigenvalues ---    0.00415   0.00528   0.01008   0.01126   0.01493
     Eigenvalues ---    0.01692   0.02651   0.02835   0.03181   0.03594
     Eigenvalues ---    0.03863   0.03945   0.03982   0.04179   0.04453
     Eigenvalues ---    0.04626   0.04707   0.04913   0.05143   0.05276
     Eigenvalues ---    0.05500   0.05616   0.05758   0.06030   0.06387
     Eigenvalues ---    0.07131   0.07228   0.07694   0.08759   0.10628
     Eigenvalues ---    0.10875   0.12924   0.13115   0.13145   0.15144
     Eigenvalues ---    0.15751   0.16499   0.16554   0.16875   0.16904
     Eigenvalues ---    0.17155   0.18001   0.18947   0.20877   0.21078
     Eigenvalues ---    0.21204   0.22798   0.24392   0.26747   0.28457
     Eigenvalues ---    0.30456   0.31927   0.32202   0.32638   0.35359
     Eigenvalues ---    0.35686   0.35882   0.36448   0.36515   0.36735
     Eigenvalues ---    0.37035   0.37377   0.38908   0.41033   0.47289
     Eigenvalues ---    0.48003   0.50473   0.52006   0.55887   0.55958
     Eigenvalues ---    0.83588   0.85301   1.31082
 Eigenvalue     1 is  -1.45D-02 should be greater than     0.000000 Eigenvector:
                          D26       D27       R25       R30       D22
   1                    0.65289   0.53977  -0.18740   0.16382   0.12552
                          A49       D65       D69       D17       A52
   1                   -0.11710   0.11562   0.11363   0.10950   0.09498
 Eigenvalue     2 is  -2.65D-04 should be greater than     0.000000 Eigenvector:
                          D37       D39       D28       D38       D30
   1                    0.28622   0.28142   0.27740   0.27293   0.27260
                          D34       D31       D36       D29       D33
   1                    0.27014   0.26659   0.26534   0.26411   0.26179
 RFO step:  Lambda=-1.50544999D-02 EMin=-1.45284621D-02
 I=     1 Eig=   -1.45D-02 Dot1= -1.38D-03
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -2.65D-04 Dot1=  9.73D-04
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  2.35D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.56D-04.
 Quartic linear search produced a step of  0.22820.
 Iteration  1 RMS(Cart)=  0.20502360 RMS(Int)=  0.02441981
 Iteration  2 RMS(Cart)=  0.15361444 RMS(Int)=  0.00528016
 Iteration  3 RMS(Cart)=  0.00883308 RMS(Int)=  0.00022069
 Iteration  4 RMS(Cart)=  0.00002632 RMS(Int)=  0.00022034
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022034
 ITry= 1 IFail=0 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89245  -0.00170   0.00032   0.00148   0.00180   2.89426
    R2        2.04535   0.00116  -0.00019  -0.00009  -0.00029   2.04506
    R3        2.04729   0.00070  -0.00007  -0.00136  -0.00143   2.04586
    R4        2.04842   0.00152   0.00045   0.00238   0.00283   2.05125
    R5        2.85991  -0.00612  -0.00048  -0.00383  -0.00431   2.85560
    R6        2.77696   0.00092  -0.00109  -0.00093  -0.00203   2.77494
    R7        2.05449  -0.00008  -0.00013  -0.00244  -0.00258   2.05191
    R8        2.30552  -0.00571   0.00030  -0.00083  -0.00053   2.30500
    R9        2.45997   0.00125  -0.00002  -0.00012  -0.00014   2.45983
   R10        3.74285   0.00026  -0.00051   0.00066   0.00015   3.74300
   R11        1.81410   0.00075  -0.00010   0.00048   0.00039   1.81449
   R12        1.91124  -0.00076  -0.00005   0.00050   0.00046   1.91169
   R13        1.90748  -0.00036  -0.00009  -0.00054  -0.00063   1.90686
   R14        2.05903  -0.00049  -0.00001   0.00135   0.00134   2.06037
   R15        2.88529   0.00035  -0.00043   0.00022  -0.00021   2.88508
   R16        3.85091   0.00225  -0.00271   0.00564   0.00295   3.85386
   R17        2.87286   0.00083  -0.00014   0.00202   0.00183   2.87469
   R18        2.75942   0.00416  -0.00099  -0.00111  -0.00219   2.75723
   R19        2.04825   0.00036   0.00000  -0.00017  -0.00017   2.04808
   R20        2.04866   0.00005   0.00028   0.00012   0.00041   2.04907
   R21        2.05220   0.00066  -0.00017   0.00210   0.00193   2.05413
   R22        1.90743   0.00029  -0.00090  -0.00065  -0.00144   1.90600
   R23        3.00597   0.00231  -0.00217  -0.00389  -0.00609   2.99988
   R24        2.29713   0.00062  -0.00149  -0.00421  -0.00581   2.29132
   R25        4.08206   0.00318   0.02945   0.08763   0.11703   4.19909
   R26        2.46465   0.00203   0.00151   0.00546   0.00697   2.47161
   R27        1.90578   0.00047  -0.00018   0.00083   0.00069   1.90646
   R28        3.80766  -0.00013  -0.00445   0.00490   0.00059   3.80825
   R29        1.81374   0.00004  -0.00016  -0.00054  -0.00070   1.81304
   R30        4.40326  -0.00077  -0.03200  -0.08338  -0.11538   4.28788
    A1        1.95980  -0.00175   0.00040  -0.00573  -0.00534   1.95446
    A2        1.90630  -0.00018  -0.00045   0.00567   0.00522   1.91152
    A3        1.92460   0.00010  -0.00009  -0.00289  -0.00299   1.92162
    A4        1.88859   0.00048  -0.00024   0.00213   0.00190   1.89050
    A5        1.88497   0.00112   0.00074   0.00053   0.00125   1.88622
    A6        1.89830   0.00030  -0.00036   0.00046   0.00010   1.89840
    A7        1.91961   0.00372  -0.00097  -0.01944  -0.02040   1.89921
    A8        1.93699   0.00171  -0.00090   0.00095   0.00006   1.93705
    A9        1.92078  -0.00254  -0.00070   0.00633   0.00563   1.92640
   A10        1.87550  -0.00843   0.00058   0.00817   0.00870   1.88419
   A11        1.89283   0.00184   0.00083   0.00245   0.00326   1.89609
   A12        1.91711   0.00362   0.00123   0.00151   0.00270   1.91981
   A13        2.13608  -0.02529   0.00042   0.00313   0.00337   2.13945
   A14        2.08082   0.01317  -0.00015  -0.00753  -0.00785   2.07297
   A15        2.06512   0.01213  -0.00041   0.00304   0.00245   2.06757
   A16        2.06019  -0.02787   0.00255   0.00796   0.01051   2.07070
   A17        1.98736   0.00070  -0.00115  -0.00557  -0.00671   1.98064
   A18        1.91735   0.00147  -0.00016  -0.00760  -0.00783   1.90952
   A19        1.91870   0.00141  -0.00045  -0.00826  -0.00878   1.90991
   A20        1.84891  -0.00052  -0.00097  -0.00946  -0.01057   1.83834
   A21        1.89215   0.00117  -0.00203   0.00719   0.00511   1.89726
   A22        2.35473   0.00000   0.00068  -0.00250  -0.00208   2.35265
   A23        1.80303  -0.00087   0.00075  -0.00144  -0.00064   1.80239
   A24        1.87014  -0.00002   0.00036  -0.00053  -0.00021   1.86993
   A25        1.74002  -0.00180   0.00245  -0.01931  -0.01665   1.72337
   A26        2.02897   0.00089  -0.00027  -0.00932  -0.00953   2.01944
   A27        2.02016  -0.00162   0.00048  -0.00946  -0.00885   2.01131
   A28        1.64933   0.00090  -0.00166   0.02487   0.02305   1.67238
   A29        1.83178   0.00043   0.00084   0.01469   0.01537   1.84715
   A30        1.91798  -0.00045   0.00071  -0.00217  -0.00147   1.91651
   A31        1.93383  -0.00006  -0.00032   0.00245   0.00212   1.93595
   A32        1.97268  -0.00039  -0.00032  -0.00509  -0.00542   1.96726
   A33        1.87858   0.00012  -0.00123  -0.00503  -0.00626   1.87232
   A34        1.85793   0.00035   0.00076   0.00568   0.00644   1.86436
   A35        1.89909   0.00046   0.00040   0.00423   0.00463   1.90372
   A36        1.18188   0.00015   0.00122  -0.00490  -0.00362   1.17826
   A37        1.94843   0.00094  -0.00631  -0.00904  -0.01595   1.93249
   A38        2.09247  -0.00072   0.00080   0.00852   0.00893   2.10140
   A39        2.09951   0.00102  -0.00247  -0.01021  -0.01250   2.08701
   A40        2.09029  -0.00031   0.00168   0.00159   0.00348   2.09377
   A41        1.94457  -0.00091   0.00129  -0.00853  -0.00705   1.93752
   A42        1.90993   0.00047   0.00091   0.01904   0.01934   1.92926
   A43        1.82114   0.00052   0.00526  -0.00899  -0.00350   1.81765
   A44        2.04551  -0.00023  -0.00513  -0.00435  -0.00931   2.03620
   A45        1.97064   0.00275  -0.00046   0.00128   0.00083   1.97147
   A46        1.59048   0.00143   0.00039  -0.01645  -0.01585   1.57463
   A47        1.67866   0.00065  -0.00093  -0.01828  -0.01801   1.66065
   A48        1.34575   0.00001  -0.00390  -0.01234  -0.01623   1.32952
   A49        1.85413   0.00131   0.00956   0.07897   0.08832   1.94245
   A50        1.68173  -0.00031   0.00579  -0.01611  -0.00869   1.67304
   A51        2.93623   0.00144  -0.00351  -0.02879  -0.03207   2.90415
   A52        3.31141   0.00057   0.00275  -0.05713  -0.05494   3.25646
    D1       -0.90814  -0.00389  -0.00114   0.00688   0.00575  -0.90238
    D2       -2.98115   0.00312  -0.00067   0.00854   0.00785  -2.97331
    D3        1.17620  -0.00088  -0.00115   0.00172   0.00055   1.17674
    D4       -3.00319  -0.00325  -0.00079   0.00404   0.00327  -2.99992
    D5        1.20698   0.00376  -0.00032   0.00570   0.00537   1.21234
    D6       -0.91886  -0.00023  -0.00080  -0.00112  -0.00193  -0.92079
    D7        1.19486  -0.00357   0.00000   0.00171   0.00173   1.19660
    D8       -0.87815   0.00344   0.00046   0.00337   0.00383  -0.87433
    D9       -3.00399  -0.00056  -0.00002  -0.00345  -0.00347  -3.00746
   D10       -1.84239  -0.00076   0.00240   0.03924   0.04164  -1.80075
   D11        1.24621   0.00002  -0.00149   0.00878   0.00734   1.25355
   D12        0.26800  -0.00167   0.00110   0.03403   0.03508   0.30308
   D13       -2.92658  -0.00088  -0.00279   0.00357   0.00077  -2.92581
   D14        2.33950  -0.00103   0.00332   0.04166   0.04496   2.38446
   D15       -0.85509  -0.00024  -0.00057   0.01120   0.01065  -0.84443
   D16       -2.56112  -0.00026   0.00543  -0.03051  -0.02513  -2.58625
   D17       -0.53310   0.00078   0.00390  -0.05119  -0.04726  -0.58037
   D18        1.62265  -0.00052   0.00678  -0.01244  -0.00568   1.61698
   D19       -2.63252   0.00052   0.00525  -0.03312  -0.02781  -2.66033
   D20       -0.43314   0.00013   0.00479  -0.02088  -0.01614  -0.44929
   D21        1.59487   0.00117   0.00326  -0.04156  -0.03828   1.55659
   D22        0.00722  -0.00311  -0.00356  -0.06859  -0.07223  -0.06501
   D23       -3.08184  -0.00393   0.00028  -0.03808  -0.03772  -3.11956
   D24        0.16261  -0.00060   0.00623   0.00595   0.01215   0.17476
   D25       -3.02981  -0.00100   0.00252  -0.02324  -0.02068  -3.05050
   D26        2.08254  -0.00181  -0.07313  -0.34052  -0.41367   1.66888
   D27       -2.34253  -0.00028  -0.06350  -0.26389  -0.32738  -2.66991
   D28       -1.65272   0.00105   0.02027   0.07846   0.09876  -1.55396
   D29        0.42110   0.00089   0.01899   0.07238   0.09141   0.51251
   D30        2.55784   0.00116   0.01904   0.07606   0.09512   2.65296
   D31        0.86536   0.00048   0.02159   0.06505   0.08664   0.95199
   D32        2.93918   0.00032   0.02032   0.05898   0.07929   3.01847
   D33       -1.20727   0.00059   0.02036   0.06265   0.08300  -1.12427
   D34        2.61004   0.00078   0.02093   0.08086   0.10177   2.71181
   D35       -1.59933   0.00062   0.01965   0.07479   0.09442  -1.50491
   D36        0.53741   0.00090   0.01969   0.07846   0.09813   0.63554
   D37        0.44816   0.00083   0.01953   0.07688   0.09640   0.54456
   D38        2.52198   0.00067   0.01825   0.07081   0.08905   2.61104
   D39       -1.62447   0.00095   0.01829   0.07448   0.09277  -1.53170
   D40        0.61949  -0.00089   0.00556  -0.03342  -0.02783   0.59166
   D41       -1.62370  -0.00038   0.00497  -0.01616  -0.01141  -1.63511
   D42        2.60669  -0.00119   0.00519  -0.00894  -0.00379   2.60290
   D43        1.43776   0.00061  -0.00308   0.05992   0.05710   1.49486
   D44       -1.65781   0.00090  -0.00334   0.06240   0.05916  -1.59865
   D45       -2.77566   0.00194  -0.00522   0.06281   0.05787  -2.71779
   D46        0.41196   0.00223  -0.00548   0.06530   0.05993   0.47189
   D47       -0.97568   0.00055  -0.00338   0.05218   0.04908  -0.92660
   D48        2.21193   0.00084  -0.00363   0.05467   0.05115   2.26308
   D49       -0.51939   0.00081  -0.00407   0.05570   0.05192  -0.46747
   D50        2.66823   0.00110  -0.00432   0.05819   0.05399   2.72221
   D51        1.13972  -0.00091   0.00521  -0.02409  -0.01886   1.12086
   D52       -1.15055  -0.00024   0.01032  -0.02711  -0.01659  -1.16714
   D53       -0.97304  -0.00136   0.00725  -0.02680  -0.01953  -0.99257
   D54        3.01987  -0.00069   0.01235  -0.02982  -0.01726   3.00261
   D55        3.04865  -0.00170   0.00655  -0.01972  -0.01313   3.03552
   D56        0.75838  -0.00103   0.01165  -0.02275  -0.01086   0.74752
   D57        0.03181   0.00050  -0.00199  -0.04736  -0.04915  -0.01735
   D58        3.12762   0.00025  -0.00185  -0.05015  -0.05165   3.07597
   D59       -2.64624  -0.00008   0.00829  -0.03758  -0.02986  -2.67609
   D60        0.32554  -0.00065   0.00555   0.01955   0.02509   0.35063
   D61        1.94799  -0.00126   0.00867  -0.01795  -0.00966   1.93833
   D62       -0.20220   0.00222  -0.00563   0.05617   0.05062  -0.15158
   D63        2.98536   0.00252  -0.00587   0.05847   0.05253   3.03789
   D64       -0.60364   0.00148  -0.00808   0.00884   0.00057  -0.60307
   D65       -2.44063   0.00007  -0.01653  -0.07496  -0.09155  -2.53218
   D66        1.44752   0.00050  -0.00598   0.01947   0.01335   1.46088
   D67       -0.38947  -0.00091  -0.01443  -0.06433  -0.07877  -0.46824
   D68       -2.83886   0.00253  -0.00635   0.00687   0.00056  -2.83830
   D69        1.60733   0.00112  -0.01480  -0.07693  -0.09157   1.51577
         Item               Value     Threshold  Converged?
 Maximum Force            0.027874     0.000450     NO 
 RMS     Force            0.003799     0.000300     NO 
 Maximum Displacement     1.490339     0.001800     NO 
 RMS     Displacement     0.348705     0.001200     NO 
 Predicted change in Energy=-5.483474D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 21:39:10 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.993887    2.237550    1.251996
      2          6           0       -4.060495    1.138474    1.262131
      3          1           0       -1.999623    1.838565    1.404980
      4          1           0       -3.200144    2.949137    2.041410
      5          1           0       -3.004657    2.759064    0.300070
      6          6           0       -3.651005    0.052948    0.293923
      7          8           0       -4.158139   -0.069294   -0.808648
      8          8           0       -2.654465   -0.723385    0.607931
      9          1           0       -2.362101   -0.621960    1.516883
     10          7           0       -5.361425    1.664166    0.829088
     11          1           0       -4.146781    0.704554    2.253736
     12          1           0       -6.101201    1.163856    1.304281
     13          1           0       -5.452600    2.623287    1.129069
     14          1           0       -5.773683    4.116020   -0.684847
     15          6           0       -6.004317    3.952811   -1.737904
     16          1           0       -7.768179    5.115124   -2.143775
     17          1           0       -6.369862    6.087026   -1.758463
     18          6           0       -6.696976    5.198025   -2.286119
     19          1           0       -7.039953    2.538102   -2.779588
     20          8           0       -4.222065    2.495244   -2.329707
     21          6           0       -4.647939    3.630385   -2.346504
     22          7           0       -6.781385    2.720755   -1.821948
     23          1           0       -7.666775    2.818489   -1.348315
     24          8           0       -3.916672    4.595192   -2.841534
     25          1           0       -6.530977    5.335981   -3.351472
     26          1           0       -4.383244    5.432227   -2.888089
     27         29           0       -5.650071    1.134755   -1.306268
     28         17           0       -6.601326   -0.314184   -2.770598
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531575   0.000000
     3  H    1.082198   2.181222   0.000000
     4  H    1.082624   2.150809   1.754897   0.000000
     5  H    1.085474   2.160247   1.754491   1.762557   0.000000
     6  C    2.474306   1.511117   2.673936   3.412461   2.782241
     7  O    3.305036   2.399243   3.633080   4.260459   3.249521
     8  O    3.049124   2.423101   2.761828   3.979955   3.513526
     9  H    2.940427   2.459384   2.489597   3.705425   3.650319
    10  N    2.472420   1.468433   3.415228   2.791417   2.651984
    11  H    2.163961   1.085824   2.572286   2.445273   3.056513
    12  H    3.288001   2.041299   4.157922   3.485214   3.625150
    13  H    2.491822   2.039689   3.551756   2.451959   2.588069
    14  H    3.873923   3.948609   4.878289   3.926473   3.237113
    15  C    4.576496   4.549631   5.512289   4.811856   3.817897
    16  H    6.527293   6.415673   7.523679   6.563095   5.849320
    17  H    5.939574   6.240619   6.867007   5.859393   5.161153
    18  C    5.915703   6.001755   6.853853   6.001069   5.125439
    19  H    5.719672   5.212640   6.588239   6.176982   5.081017
    20  O    3.795184   3.842945   4.395266   4.511874   2.909882
    21  C    4.198223   4.424585   4.929283   4.670545   3.234800
    22  N    4.901812   4.406631   5.835801   5.272853   4.332217
    23  H    5.379126   4.758375   6.376323   5.608752   4.945306
    24  O    4.813210   5.367462   5.413589   5.202504   3.751375
    25  H    6.580517   6.708776   7.442374   6.773082   5.692908
    26  H    5.410784   5.980368   6.084940   5.644946   4.382997
    27  Cu   3.849180   3.020504   4.601303   4.527811   3.495272
    28  Cl   5.975468   4.982865   6.576128   6.735928   5.640025
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219751   0.000000
     8  O    1.301685   2.166926   0.000000
     9  H    1.900632   2.989864   0.960186   0.000000
    10  N    2.409971   2.671135   3.616205   3.833455   0.000000
    11  H    2.123970   3.158666   2.640963   2.342578   2.103768
    12  H    2.873743   3.124199   3.990810   4.149121   1.011625
    13  H    3.248054   3.560951   4.393331   4.498134   1.009066
    14  H    4.687463   4.488002   5.900901   6.239788   2.910935
    15  C    4.987517   4.522081   6.212186   6.692376   3.498665
    16  H    6.965566   6.457023   8.234691   8.691388   5.151649
    17  H    6.929254   6.610155   8.110838   8.473519   5.222457
    18  C    6.512017   6.031025   7.731786   8.193057   4.896567
    19  H    5.206480   4.357519   6.430015   7.094219   4.074772
    20  O    3.629649   2.982375   4.631054   5.288920   3.459309
    21  C    4.556730   4.036401   5.626538   6.183304   3.802560
    22  N    4.625299   3.961385   5.898973   6.469282   3.187579
    23  H    5.145053   4.576140   6.441662   6.941585   3.374638
    24  O    5.525726   5.093953   6.463685   6.973604   4.914437
    25  H    7.035167   6.427543   8.210976   8.750855   5.685698
    26  H    6.292695   5.885702   7.287139   7.755125   5.382614
    27  Cu   2.779782   1.980712   4.011296   4.676214   2.218860
    28  Cl   4.269716   3.142989   5.211489   6.037238   4.290567
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.220852   0.000000
    13  H    2.579065   1.606648   0.000000
    14  H    4.787503   3.574796   2.370999   0.000000
    15  C    5.471271   4.128262   3.208046   1.090303   0.000000
    16  H    7.204565   5.502765   4.720452   2.665463   2.151025
    17  H    7.071834   5.804324   4.601815   2.322272   2.165391
    18  C    6.877868   5.433271   4.454353   2.141793   1.526720
    19  H    6.088243   4.409965   4.219543   2.912251   2.039375
    20  O    4.921401   4.302280   3.673383   2.782085   2.377216
    21  C    5.474839   4.639393   3.706931   2.065006   1.521221
    22  N    5.255227   3.558074   3.237849   2.062820   1.459061
    23  H    5.462038   3.496440   3.328379   2.389053   2.049935
    24  O    6.414966   5.808099   4.691820   2.886070   2.447226
    25  H    7.651985   6.266367   5.347602   3.028645   2.189550
    26  H    6.988933   6.224655   5.017094   2.918904   2.477797
    27  Cu   3.888263   2.649402   2.861047   3.047850   2.872845
    28  Cl   5.683885   4.363412   5.015546   4.966091   4.430589
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.745952   0.000000
    18  C    1.083795   1.084319   0.000000
    19  H    2.752383   3.753209   2.726964   0.000000
    20  O    4.412852   4.223772   3.664984   2.853896   0.000000
    21  C    3.461423   3.057106   2.580638   2.665028   1.212516
    22  N    2.609662   3.391926   2.521794   1.008610   2.618930
    23  H    2.432606   3.540274   2.735357   1.587471   3.596337
    24  O    3.948583   3.068673   2.898617   3.740367   2.182891
    25  H    1.742979   1.768531   1.086997   2.900730   3.800640
    26  H    3.480279   2.377282   2.402202   3.930119   2.993934
    27  Cu   4.585972   5.024696   4.308861   2.464107   2.222062
    28  Cl   5.588545   6.484865   5.534285   2.885829   3.707850
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.377852   0.000000
    23  H    3.281604   1.008858   0.000000
    24  O    1.307921   3.572066   4.410176   0.000000
    25  H    2.732188   3.039992   3.411809   2.764670   0.000000
    26  H    1.900004   3.773569   4.470359   0.959419   2.199260
    27  Cu   2.883493   2.015240   2.627512   4.163693   4.754908
    28  Cl   4.422126   3.184841   3.601625   5.595925   5.680381
                   26         27         28
    26  H    0.000000
    27  Cu   4.751345   0.000000
    28  Cl   6.160758   2.269046   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.08D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.822351    2.627867   -0.216133
      2          6           0       -2.185553    1.284335   -0.855453
      3          1           0       -2.605924    2.991208    0.435903
      4          1           0       -1.656365    3.364557   -0.991897
      5          1           0       -0.914821    2.528390    0.371020
      6          6           0       -2.607987    0.324984    0.232972
      7          8           0       -1.879784   -0.562399    0.645362
      8          8           0       -3.754991    0.509336    0.820153
      9          1           0       -4.303028    1.170261    0.390280
     10          7           0       -1.029272    0.702036   -1.548447
     11          1           0       -3.011415    1.406982   -1.549660
     12          1           0       -1.349239    0.167718   -2.345636
     13          1           0       -0.461341    1.441795   -1.933708
     14          1           0        1.753811    1.420707   -1.088549
     15          6           0        2.311032    0.685104   -0.507901
     16          1           0        4.104938    0.285588   -1.625577
     17          1           0        4.021157    1.916108   -1.006922
     18          6           0        3.802017    0.880516   -0.771815
     19          1           0        2.285975   -1.348927   -0.362506
     20          8           0        0.845389    0.426257    1.345756
     21          6           0        1.853597    0.947408    0.919006
     22          7           0        1.783947   -0.629157   -0.859693
     23          1           0        1.958669   -0.840966   -1.830468
     24          8           0        2.524944    1.782596    1.668948
     25          1           0        4.420993    0.567591    0.065151
     26          1           0        3.350092    2.064606    1.268840
     27         29           0       -0.117107   -0.822976   -0.219676
     28         17           0        0.031229   -3.031004    0.281501
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6271199      0.4128941      0.3077452
 Leave Link  202 at Wed Jul 14 21:39:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.8072409378 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2138
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     151
 GePol: Fraction of low-weight points (<1% of avg)   =       7.06%
 GePol: Cavity surface area                          =    288.065 Ang**2
 GePol: Cavity volume                                =    304.035 Ang**3
 Leave Link  301 at Wed Jul 14 21:39:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 21:39:13 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 21:39:13 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998998    0.026795    0.033930    0.011555 Ang=   5.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03996930842    
 Leave Link  401 at Wed Jul 14 21:39:25 2021, MaxMem=  4294967296 cpu:       168.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13713132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2127.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.56D-15 for   1700    172.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2127.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.21D-10 for   1723   1702.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.25D-14 for    481.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.31D-14 for   1686    147.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    321.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.42D-16 for   1692    175.
 E= -2747.33645716120    
 DIIS: error= 3.97D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.33645716120     IErMin= 1 ErrMin= 3.97D-02
 ErrMax= 3.97D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D+00 BMatP= 4.66D+00
 IDIUse=3 WtCom= 6.03D-01 WtEn= 3.97D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.67D-02 MaxDP=9.61D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.12D-02    CP:  1.60D+00
 E= -2745.55612379162     Delta-E=        1.780333369585 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.17D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.33645716120     IErMin= 1 ErrMin= 3.97D-02
 ErrMax= 7.17D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D+01 BMatP= 4.66D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D+00 0.215D+00
 Coeff:      0.785D+00 0.215D+00
 Gap=    -0.048 Goal=   None    Shift=    0.000
 Gap=     0.529 Goal=   None    Shift=    0.000
 RMSDP=1.18D-01 MaxDP=1.67D+01 DE= 1.78D+00 OVMax= 4.24D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.69D-02    CP:  1.20D+00 -4.67D-01
 E= -2747.20698866455     Delta-E=       -1.650864872930 Rises=F Damp=F
 DIIS: error= 3.76D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.33645716120     IErMin= 3 ErrMin= 3.76D-02
 ErrMax= 3.76D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D+00 BMatP= 4.66D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D+00 0.265D+00 0.628D+00
 Coeff:      0.107D+00 0.265D+00 0.628D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=3.57D-02 MaxDP=4.68D+00 DE=-1.65D+00 OVMax= 1.72D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.33D-03    CP:  9.58D-01 -1.16D-01  4.26D-01
 E= -2747.56452796529     Delta-E=       -0.357539300743 Rises=F Damp=F
 DIIS: error= 2.69D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56452796529     IErMin= 4 ErrMin= 2.69D-03
 ErrMax= 2.69D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-02 BMatP= 3.48D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-02 0.181D-01 0.748D-01 0.905D+00
 Coeff:      0.226D-02 0.181D-01 0.748D-01 0.905D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.94D-03 MaxDP=2.76D-01 DE=-3.58D-01 OVMax= 4.64D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.28D-03    CP:  9.45D-01 -1.09D-01  3.91D-01  1.02D+00
 E= -2747.57256850279     Delta-E=       -0.008040537495 Rises=F Damp=F
 DIIS: error= 1.39D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57256850279     IErMin= 5 ErrMin= 1.39D-03
 ErrMax= 1.39D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-02 BMatP= 3.65D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-02-0.836D-02 0.199D-01 0.344D+00 0.646D+00
 Coeff:     -0.145D-02-0.836D-02 0.199D-01 0.344D+00 0.646D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.80D-03 MaxDP=2.01D-01 DE=-8.04D-03 OVMax= 1.48D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.94D-04    CP:  9.59D-01 -1.26D-01  4.14D-01  1.03D+00  9.59D-01
 E= -2747.57597631323     Delta-E=       -0.003407810442 Rises=F Damp=F
 DIIS: error= 1.48D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57597631323     IErMin= 5 ErrMin= 1.39D-03
 ErrMax= 1.48D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.13D-03 BMatP= 1.61D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-03-0.468D-02 0.201D-01-0.967D-02 0.153D+00 0.841D+00
 Coeff:     -0.398D-03-0.468D-02 0.201D-01-0.967D-02 0.153D+00 0.841D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.92D-03 MaxDP=2.16D-01 DE=-3.41D-03 OVMax= 8.69D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.10D-04    CP:  9.66D-01 -1.51D-01  4.45D-01  1.01D+00  9.42D-01
                    CP:  1.32D+00
 E= -2747.57679085124     Delta-E=       -0.000814538011 Rises=F Damp=F
 DIIS: error= 5.02D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57679085124     IErMin= 7 ErrMin= 5.02D-04
 ErrMax= 5.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.68D-04 BMatP= 4.13D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.551D-05-0.952D-03 0.800D-02-0.878D-01-0.101D+00 0.302D+00
 Coeff-Com:  0.880D+00
 Coeff:      0.551D-05-0.952D-03 0.800D-02-0.878D-01-0.101D+00 0.302D+00
 Coeff:      0.880D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.46D-04 MaxDP=1.30D-01 DE=-8.15D-04 OVMax= 8.40D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.07D-04    CP:  9.70D-01 -1.63D-01  4.59D-01  9.89D-01  9.33D-01
                    CP:  1.49D+00  1.50D+00
 E= -2747.57706770024     Delta-E=       -0.000276849000 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57706770024     IErMin= 8 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.99D-05 BMatP= 6.68D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-04 0.384D-03-0.120D-02-0.153D-01-0.491D-01-0.110D+00
 Coeff-Com:  0.307D+00 0.868D+00
 Coeff:      0.854D-04 0.384D-03-0.120D-02-0.153D-01-0.491D-01-0.110D+00
 Coeff:      0.307D+00 0.868D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.53D-04 MaxDP=3.97D-02 DE=-2.77D-04 OVMax= 4.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  9.70D-01 -1.66D-01  4.62D-01  9.81D-01  9.19D-01
                    CP:  1.50D+00  1.70D+00  1.34D+00
 E= -2747.57714525379     Delta-E=       -0.000077553548 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57714525379     IErMin= 9 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-05 BMatP= 9.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-04 0.303D-03-0.128D-02 0.501D-02-0.558D-02-0.864D-01
 Coeff-Com:  0.882D-02 0.343D+00 0.736D+00
 Coeff:      0.453D-04 0.303D-03-0.128D-02 0.501D-02-0.558D-02-0.864D-01
 Coeff:      0.882D-02 0.343D+00 0.736D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.67D-02 DE=-7.76D-05 OVMax= 2.69D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.49D-05    CP:  9.70D-01 -1.66D-01  4.64D-01  9.77D-01  9.08D-01
                    CP:  1.49D+00  1.75D+00  1.53D+00  1.45D+00
 E= -2747.57717815745     Delta-E=       -0.000032903667 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57717815745     IErMin=10 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-05 BMatP= 3.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-04-0.843D-04 0.547D-03 0.420D-02 0.169D-01 0.368D-01
 Coeff-Com: -0.129D+00-0.330D+00 0.113D+00 0.129D+01
 Coeff:     -0.251D-04-0.843D-04 0.547D-03 0.420D-02 0.169D-01 0.368D-01
 Coeff:     -0.129D+00-0.330D+00 0.113D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=2.88D-02 DE=-3.29D-05 OVMax= 4.98D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.52D-05    CP:  9.71D-01 -1.67D-01  4.66D-01  9.73D-01  8.97D-01
                    CP:  1.48D+00  1.82D+00  1.73D+00  1.93D+00  2.23D+00
 E= -2747.57722234595     Delta-E=       -0.000044188493 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57722234595     IErMin=11 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-05 BMatP= 1.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-04-0.179D-03 0.530D-03-0.339D-02 0.100D-02 0.562D-01
 Coeff-Com:  0.187D-02-0.180D+00-0.471D+00-0.616D-01 0.166D+01
 Coeff:     -0.372D-04-0.179D-03 0.530D-03-0.339D-02 0.100D-02 0.562D-01
 Coeff:      0.187D-02-0.180D+00-0.471D+00-0.616D-01 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=2.04D-02 DE=-4.42D-05 OVMax= 7.27D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.54D-05    CP:  9.72D-01 -1.67D-01  4.68D-01  9.72D-01  8.92D-01
                    CP:  1.48D+00  1.84D+00  1.76D+00  2.31D+00  3.00D+00
                    CP:  2.25D+00
 E= -2747.57726882508     Delta-E=       -0.000046479132 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57726882508     IErMin=12 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-06 0.107D-03-0.825D-03-0.521D-02-0.200D-01-0.203D-01
 Coeff-Com:  0.148D+00 0.324D+00-0.226D+00-0.140D+01 0.224D+00 0.198D+01
 Coeff:      0.498D-06 0.107D-03-0.825D-03-0.521D-02-0.200D-01-0.203D-01
 Coeff:      0.148D+00 0.324D+00-0.226D+00-0.140D+01 0.224D+00 0.198D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.57D-04 MaxDP=3.24D-02 DE=-4.65D-05 OVMax= 1.26D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.08D-05    CP:  9.74D-01 -1.68D-01  4.71D-01  9.74D-01  8.96D-01
                    CP:  1.53D+00  1.84D+00  1.61D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.57731211257     Delta-E=       -0.000043287492 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57731211257     IErMin=13 ErrMin= 3.59D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-06 BMatP= 6.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-05 0.685D-04-0.496D-03 0.209D-03-0.360D-02-0.177D-01
 Coeff-Com:  0.290D-01 0.107D+00 0.113D+00-0.247D+00-0.516D+00 0.370D+00
 Coeff-Com:  0.117D+01
 Coeff:      0.606D-05 0.685D-04-0.496D-03 0.209D-03-0.360D-02-0.177D-01
 Coeff:      0.290D-01 0.107D+00 0.113D+00-0.247D+00-0.516D+00 0.370D+00
 Coeff:      0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.75D-02 DE=-4.33D-05 OVMax= 5.52D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.59D-05    CP:  9.75D-01 -1.69D-01  4.71D-01  9.76D-01  9.03D-01
                    CP:  1.56D+00  1.85D+00  1.51D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00
 E= -2747.57731870561     Delta-E=       -0.000006593039 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57731870561     IErMin=14 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-07 BMatP= 1.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05-0.862D-05 0.168D-03 0.910D-03 0.376D-02 0.460D-02
 Coeff-Com: -0.287D-01-0.663D-01 0.481D-01 0.279D+00-0.638D-01-0.402D+00
 Coeff-Com:  0.659D-01 0.116D+01
 Coeff:      0.105D-05-0.862D-05 0.168D-03 0.910D-03 0.376D-02 0.460D-02
 Coeff:     -0.287D-01-0.663D-01 0.481D-01 0.279D+00-0.638D-01-0.402D+00
 Coeff:      0.659D-01 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.55D-05 MaxDP=6.50D-03 DE=-6.59D-06 OVMax= 1.49D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.01D-06    CP:  9.75D-01 -1.69D-01  4.71D-01  9.77D-01  9.08D-01
                    CP:  1.57D+00  1.84D+00  1.47D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.01D+00  1.40D+00
 E= -2747.57731926332     Delta-E=       -0.000000557714 Rises=F Damp=F
 DIIS: error= 9.83D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57731926332     IErMin=15 ErrMin= 9.83D-06
 ErrMax= 9.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.99D-08 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-06-0.844D-05 0.857D-04-0.369D-04 0.584D-03 0.188D-02
 Coeff-Com: -0.632D-02-0.178D-01-0.816D-02 0.550D-01 0.476D-01-0.763D-01
 Coeff-Com: -0.121D+00 0.981D-01 0.103D+01
 Coeff:     -0.354D-06-0.844D-05 0.857D-04-0.369D-04 0.584D-03 0.188D-02
 Coeff:     -0.632D-02-0.178D-01-0.816D-02 0.550D-01 0.476D-01-0.763D-01
 Coeff:     -0.121D+00 0.981D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.94D-03 DE=-5.58D-07 OVMax= 2.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  9.75D-01 -1.69D-01  4.72D-01  9.78D-01  9.09D-01
                    CP:  1.58D+00  1.85D+00  1.47D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.49D+00  1.31D+00
 E= -2747.57731934315     Delta-E=       -0.000000079822 Rises=F Damp=F
 DIIS: error= 8.40D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57731934315     IErMin=16 ErrMin= 8.40D-06
 ErrMax= 8.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-08 BMatP= 4.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-06 0.267D-06-0.436D-05-0.168D-03-0.480D-03-0.118D-03
 Coeff-Com:  0.328D-02 0.688D-02-0.916D-02-0.324D-01 0.160D-01 0.498D-01
 Coeff-Com: -0.277D-01-0.176D+00 0.204D+00 0.966D+00
 Coeff:     -0.203D-06 0.267D-06-0.436D-05-0.168D-03-0.480D-03-0.118D-03
 Coeff:      0.328D-02 0.688D-02-0.916D-02-0.324D-01 0.160D-01 0.498D-01
 Coeff:     -0.277D-01-0.176D+00 0.204D+00 0.966D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.10D-06 MaxDP=8.01D-04 DE=-7.98D-08 OVMax= 1.03D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  9.75D-01 -1.69D-01  4.72D-01  9.78D-01  9.09D-01
                    CP:  1.58D+00  1.85D+00  1.46D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.51D+00  1.43D+00
                    CP:  1.70D+00
 E= -2747.57731939075     Delta-E=       -0.000000047602 Rises=F Damp=F
 DIIS: error= 7.41D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57731939075     IErMin=17 ErrMin= 7.41D-06
 ErrMax= 7.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-08 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.948D-07 0.317D-05-0.592D-04 0.658D-04-0.284D-03-0.983D-03
 Coeff-Com:  0.378D-02 0.109D-01 0.450D-02-0.321D-01-0.273D-01 0.445D-01
 Coeff-Com:  0.695D-01-0.697D-01-0.676D+00 0.103D+00 0.157D+01
 Coeff:     -0.948D-07 0.317D-05-0.592D-04 0.658D-04-0.284D-03-0.983D-03
 Coeff:      0.378D-02 0.109D-01 0.450D-02-0.321D-01-0.273D-01 0.445D-01
 Coeff:      0.695D-01-0.697D-01-0.676D+00 0.103D+00 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.50D-06 MaxDP=1.38D-03 DE=-4.76D-08 OVMax= 1.94D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.84D-07    CP:  9.75D-01 -1.69D-01  4.72D-01  9.78D-01  9.10D-01
                    CP:  1.58D+00  1.85D+00  1.46D+00  2.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00  1.56D+00  1.59D+00
                    CP:  3.00D+00  2.77D+00
 E= -2747.57731946111     Delta-E=       -0.000000070358 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57731946111     IErMin=18 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-08 BMatP= 1.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-07 0.955D-07 0.137D-05 0.100D-03 0.314D-03 0.129D-03
 Coeff-Com: -0.223D-02-0.484D-02 0.556D-02 0.206D-01-0.948D-02-0.305D-01
 Coeff-Com:  0.199D-01 0.114D+00-0.216D+00-0.659D+00 0.140D+00 0.162D+01
 Coeff:      0.262D-07 0.955D-07 0.137D-05 0.100D-03 0.314D-03 0.129D-03
 Coeff:     -0.223D-02-0.484D-02 0.556D-02 0.206D-01-0.948D-02-0.305D-01
 Coeff:      0.199D-01 0.114D+00-0.216D+00-0.659D+00 0.140D+00 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.55D-03 DE=-7.04D-08 OVMax= 2.42D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.14D-06    CP:  9.75D-01 -1.69D-01  4.72D-01  9.78D-01  9.10D-01
                    CP:  1.58D+00  1.85D+00  1.45D+00  2.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.61D+00  1.74D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00
 E= -2747.57731952093     Delta-E=       -0.000000059824 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57731952093     IErMin=19 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.00D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-06-0.182D-05 0.388D-04-0.261D-04 0.256D-03 0.574D-03
 Coeff-Com: -0.338D-02-0.888D-02-0.524D-03 0.291D-01 0.136D-01-0.419D-01
 Coeff-Com: -0.372D-01 0.102D+00 0.385D+00-0.420D+00-0.112D+01 0.886D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.119D-06-0.182D-05 0.388D-04-0.261D-04 0.256D-03 0.574D-03
 Coeff:     -0.338D-02-0.888D-02-0.524D-03 0.291D-01 0.136D-01-0.419D-01
 Coeff:     -0.372D-01 0.102D+00 0.385D+00-0.420D+00-0.112D+01 0.886D+00
 Coeff:      0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.94D-06 MaxDP=1.32D-03 DE=-5.98D-08 OVMax= 2.33D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  9.75D-01 -1.69D-01  4.72D-01  9.78D-01  9.11D-01
                    CP:  1.59D+00  1.85D+00  1.45D+00  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.65D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2747.57731955303     Delta-E=       -0.000000032097 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731955303     IErMin=20 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-09 BMatP= 6.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-06-0.958D-06 0.150D-04-0.524D-04-0.224D-04 0.191D-03
 Coeff-Com: -0.436D-03-0.156D-02-0.221D-02 0.322D-02 0.745D-02-0.337D-02
 Coeff-Com: -0.198D-01-0.102D-01 0.258D+00 0.996D-01-0.535D+00-0.331D+00
 Coeff-Com:  0.534D+00 0.100D+01
 Coeff:      0.143D-06-0.958D-06 0.150D-04-0.524D-04-0.224D-04 0.191D-03
 Coeff:     -0.436D-03-0.156D-02-0.221D-02 0.322D-02 0.745D-02-0.337D-02
 Coeff:     -0.198D-01-0.102D-01 0.258D+00 0.996D-01-0.535D+00-0.331D+00
 Coeff:      0.534D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.35D-06 MaxDP=6.99D-04 DE=-3.21D-08 OVMax= 1.22D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57731955998     Delta-E=       -0.000000006952 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731955998     IErMin=20 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-07-0.567D-05-0.445D-05-0.634D-04-0.812D-04 0.841D-03
 Coeff-Com:  0.196D-02-0.355D-03-0.687D-02-0.190D-02 0.102D-01 0.486D-02
 Coeff-Com: -0.321D-01-0.313D-01 0.147D+00 0.170D+00-0.365D+00-0.196D+00
 Coeff-Com:  0.293D+00 0.101D+01
 Coeff:     -0.302D-07-0.567D-05-0.445D-05-0.634D-04-0.812D-04 0.841D-03
 Coeff:      0.196D-02-0.355D-03-0.687D-02-0.190D-02 0.102D-01 0.486D-02
 Coeff:     -0.321D-01-0.313D-01 0.147D+00 0.170D+00-0.365D+00-0.196D+00
 Coeff:      0.293D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=3.39D-04 DE=-6.95D-09 OVMax= 4.57D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.00D+00
 E= -2747.57731956105     Delta-E=       -0.000000001071 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956105     IErMin=20 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-11 BMatP= 4.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.740D-07 0.107D-04 0.309D-04 0.740D-04-0.115D-03-0.401D-03
 Coeff-Com:  0.205D-03 0.134D-02-0.944D-04-0.207D-02 0.136D-02 0.604D-02
 Coeff-Com: -0.463D-01-0.239D-01 0.105D+00 0.786D-01-0.122D+00-0.240D+00
 Coeff-Com:  0.365D-01 0.121D+01
 Coeff:     -0.740D-07 0.107D-04 0.309D-04 0.740D-04-0.115D-03-0.401D-03
 Coeff:      0.205D-03 0.134D-02-0.944D-04-0.207D-02 0.136D-02 0.604D-02
 Coeff:     -0.463D-01-0.239D-01 0.105D+00 0.786D-01-0.122D+00-0.240D+00
 Coeff:      0.365D-01 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.12D-07 MaxDP=1.51D-04 DE=-1.07D-09 OVMax= 1.53D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.38D+00
 E= -2747.57731956125     Delta-E=       -0.000000000205 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956125     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-11 BMatP= 9.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05 0.314D-05 0.140D-04-0.139D-03-0.288D-03-0.272D-04
 Coeff-Com:  0.105D-02 0.193D-03-0.140D-02-0.487D-03 0.559D-02 0.427D-02
 Coeff-Com: -0.288D-01-0.350D-01 0.794D-01 0.397D-01-0.640D-01-0.224D+00
 Coeff-Com: -0.196D-01 0.124D+01
 Coeff:     -0.125D-05 0.314D-05 0.140D-04-0.139D-03-0.288D-03-0.272D-04
 Coeff:      0.105D-02 0.193D-03-0.140D-02-0.487D-03 0.559D-02 0.427D-02
 Coeff:     -0.288D-01-0.350D-01 0.794D-01 0.397D-01-0.640D-01-0.224D+00
 Coeff:     -0.196D-01 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=4.30D-05 DE=-2.05D-10 OVMax= 6.05D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.97D-08    CP:  1.00D+00  1.49D+00  1.16D+00
 E= -2747.57731956140     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956140     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-11 BMatP= 2.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05-0.161D-04-0.400D-04-0.244D-04-0.901D-05 0.163D-03
 Coeff-Com: -0.893D-05-0.132D-03-0.313D-03 0.479D-03 0.119D-01-0.301D-02
 Coeff-Com: -0.341D-01 0.340D-02 0.395D-01 0.424D-01-0.696D-01-0.310D+00
 Coeff-Com:  0.324D+00 0.995D+00
 Coeff:     -0.179D-05-0.161D-04-0.400D-04-0.244D-04-0.901D-05 0.163D-03
 Coeff:     -0.893D-05-0.132D-03-0.313D-03 0.479D-03 0.119D-01-0.301D-02
 Coeff:     -0.341D-01 0.340D-02 0.395D-01 0.424D-01-0.696D-01-0.310D+00
 Coeff:      0.324D+00 0.995D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=1.69D-05 DE=-1.46D-10 OVMax= 2.88D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.47D-08    CP:  1.00D+00  1.52D+00  1.24D+00  9.04D-01
 E= -2747.57731956142     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956142     IErMin=20 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-05 0.348D-04 0.788D-04 0.356D-04-0.274D-03-0.114D-03
 Coeff-Com:  0.366D-03 0.280D-03-0.162D-02-0.132D-02 0.836D-02 0.983D-02
 Coeff-Com: -0.245D-01-0.102D-01 0.247D-01 0.652D-01-0.326D-01-0.378D+00
 Coeff-Com:  0.169D+00 0.117D+01
 Coeff:     -0.642D-05 0.348D-04 0.788D-04 0.356D-04-0.274D-03-0.114D-03
 Coeff:      0.366D-03 0.280D-03-0.162D-02-0.132D-02 0.836D-02 0.983D-02
 Coeff:     -0.245D-01-0.102D-01 0.247D-01 0.652D-01-0.326D-01-0.378D+00
 Coeff:      0.169D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.31D-05 DE=-1.73D-11 OVMax= 2.46D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  1.54D+00  1.28D+00  5.69D-01  1.97D+00
 E= -2747.57731956146     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956146     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-12 BMatP= 7.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-04 0.722D-04-0.352D-05-0.246D-03 0.290D-04 0.242D-03
 Coeff-Com: -0.220D-05-0.837D-03-0.404D-02 0.407D-02 0.152D-01-0.772D-02
 Coeff-Com: -0.202D-01-0.134D-01 0.521D-01 0.151D+00-0.269D+00-0.499D+00
 Coeff-Com:  0.235D+00 0.136D+01
 Coeff:      0.446D-04 0.722D-04-0.352D-05-0.246D-03 0.290D-04 0.242D-03
 Coeff:     -0.220D-05-0.837D-03-0.404D-02 0.407D-02 0.152D-01-0.772D-02
 Coeff:     -0.202D-01-0.134D-01 0.521D-01 0.151D+00-0.269D+00-0.499D+00
 Coeff:      0.235D+00 0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.35D-08 MaxDP=9.61D-06 DE=-3.73D-11 OVMax= 3.27D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.57D+00  1.29D+00  4.51D-01  2.52D+00
                    CP:  1.83D+00
 E= -2747.57731956144     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 7.56D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57731956146     IErMin=20 ErrMin= 7.56D-08
 ErrMax= 7.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-12 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04-0.653D-04 0.425D-04 0.107D-03-0.563D-04-0.105D-03
 Coeff-Com:  0.101D-02-0.106D-02-0.670D-02-0.219D-02 0.211D-01 0.820D-03
 Coeff-Com: -0.298D-01-0.401D-01 0.827D-01 0.254D+00-0.257D+00-0.101D+01
 Coeff-Com:  0.151D+00 0.184D+01
 Coeff:     -0.266D-04-0.653D-04 0.425D-04 0.107D-03-0.563D-04-0.105D-03
 Coeff:      0.101D-02-0.106D-02-0.670D-02-0.219D-02 0.211D-01 0.820D-03
 Coeff:     -0.298D-01-0.401D-01 0.827D-01 0.254D+00-0.257D+00-0.101D+01
 Coeff:      0.151D+00 0.184D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.75D-05 DE= 1.46D-11 OVMax= 4.83D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.61D+00  1.35D+00  2.37D-01  3.00D+00
                    CP:  3.00D+00  2.10D+00
 E= -2747.57731956146     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.45D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57731956146     IErMin=20 ErrMin= 3.45D-08
 ErrMax= 3.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.47D-13 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-04-0.793D-04 0.446D-05 0.175D-03 0.192D-03-0.155D-03
 Coeff-Com: -0.114D-02-0.750D-03-0.257D-03 0.356D-02 0.247D-02-0.141D-02
 Coeff-Com: -0.182D-01-0.371D-01 0.129D+00 0.183D+00-0.233D+00-0.676D+00
 Coeff-Com:  0.263D+00 0.139D+01
 Coeff:     -0.452D-04-0.793D-04 0.446D-05 0.175D-03 0.192D-03-0.155D-03
 Coeff:     -0.114D-02-0.750D-03-0.257D-03 0.356D-02 0.247D-02-0.141D-02
 Coeff:     -0.182D-01-0.371D-01 0.129D+00 0.183D+00-0.233D+00-0.676D+00
 Coeff:      0.263D+00 0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.44D-05 DE=-1.46D-11 OVMax= 3.21D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.00D+00  1.64D+00  1.49D+00  4.51D-02  3.00D+00
                    CP:  3.00D+00  2.56D+00  2.42D+00
 E= -2747.57731956147     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956147     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-13 BMatP= 9.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-05-0.205D-04-0.616D-05 0.563D-04-0.146D-03 0.415D-04
 Coeff-Com:  0.138D-02-0.160D-03-0.379D-02 0.609D-03 0.736D-02 0.502D-02
 Coeff-Com: -0.314D-01-0.274D-01 0.112D+00 0.152D+00-0.230D+00-0.323D+00
 Coeff-Com:  0.412D+00 0.925D+00
 Coeff:      0.907D-05-0.205D-04-0.616D-05 0.563D-04-0.146D-03 0.415D-04
 Coeff:      0.138D-02-0.160D-03-0.379D-02 0.609D-03 0.736D-02 0.502D-02
 Coeff:     -0.314D-01-0.274D-01 0.112D+00 0.152D+00-0.230D+00-0.323D+00
 Coeff:      0.412D+00 0.925D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=5.95D-06 DE=-1.09D-11 OVMax= 9.27D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.04D-09    CP:  1.00D+00  1.65D+00  1.55D+00  5.55D-02  3.00D+00
                    CP:  3.00D+00  2.78D+00  2.72D+00  1.19D+00
 E= -2747.57731956145     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57731956147     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.15D-14 BMatP= 2.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-04-0.727D-05-0.727D-04-0.159D-03 0.793D-03 0.123D-02
 Coeff-Com: -0.112D-02-0.317D-02 0.769D-03 0.556D-02 0.473D-02-0.160D-01
 Coeff-Com: -0.323D-01 0.356D-01 0.128D+00 0.714D-02-0.237D+00-0.762D-01
 Coeff-Com:  0.438D+00 0.745D+00
 Coeff:      0.205D-04-0.727D-05-0.727D-04-0.159D-03 0.793D-03 0.123D-02
 Coeff:     -0.112D-02-0.317D-02 0.769D-03 0.556D-02 0.473D-02-0.160D-01
 Coeff:     -0.323D-01 0.356D-01 0.128D+00 0.714D-02-0.237D+00-0.762D-01
 Coeff:      0.438D+00 0.745D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=2.20D-06 DE= 1.82D-11 OVMax= 3.11D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.96D-09    CP:  1.00D+00  1.66D+00  1.57D+00  7.66D-02  3.00D+00
                    CP:  3.00D+00  2.85D+00  2.80D+00  1.23D+00  1.41D+00
 E= -2747.57731956139     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 8.37D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57731956147     IErMin=20 ErrMin= 8.37D-09
 ErrMax= 8.37D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-14 BMatP= 8.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-05 0.285D-05 0.730D-04-0.572D-04-0.646D-03 0.549D-04
 Coeff-Com:  0.157D-02-0.191D-03-0.256D-02-0.186D-02 0.996D-02 0.889D-02
 Coeff-Com: -0.295D-01-0.526D-01 0.392D-01 0.122D+00-0.681D-01-0.295D+00
 Coeff-Com: -0.141D+00 0.141D+01
 Coeff:     -0.298D-05 0.285D-05 0.730D-04-0.572D-04-0.646D-03 0.549D-04
 Coeff:      0.157D-02-0.191D-03-0.256D-02-0.186D-02 0.996D-02 0.889D-02
 Coeff:     -0.295D-01-0.526D-01 0.392D-01 0.122D+00-0.681D-01-0.295D+00
 Coeff:     -0.141D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.30D-09 MaxDP=1.21D-06 DE= 5.55D-11 OVMax= 1.63D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.73D-09    CP:  1.00D+00  1.66D+00  1.58D+00  7.80D-02  3.00D+00
                    CP:  3.00D+00  2.87D+00  2.81D+00  1.23D+00  1.54D+00
                    CP:  1.25D+00
 E= -2747.57731956148     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 6.81D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57731956148     IErMin=20 ErrMin= 6.81D-09
 ErrMax= 6.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-14 BMatP= 2.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.94D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.94D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.15D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.16D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.44D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.191D-03-0.632D-04-0.585D-03-0.671D-03 0.293D-02 0.577D-02
 Coeff-Com: -0.106D-01-0.230D-01 0.176D-01 0.409D-01-0.220D-01-0.911D-01
 Coeff-Com: -0.130D+00 0.145D+00 0.107D+01
 Coeff:      0.191D-03-0.632D-04-0.585D-03-0.671D-03 0.293D-02 0.577D-02
 Coeff:     -0.106D-01-0.230D-01 0.176D-01 0.409D-01-0.220D-01-0.911D-01
 Coeff:     -0.130D+00 0.145D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.58D-09 MaxDP=2.02D-07 DE=-8.37D-11 OVMax= 1.13D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.57731956     A.U. after   32 cycles
            NFock= 32  Conv=0.16D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739167978776D+03 PE=-9.670354559408D+03 EE= 2.601802020133D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 14 21:44:24 2021, MaxMem=  4294967296 cpu:      4740.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12540714D+03


 **** Warning!!: The largest beta MO coefficient is  0.12691200D+03

 Leave Link  801 at Wed Jul 14 21:44:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 21:44:26 2021, MaxMem=  4294967296 cpu:        28.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 21:44:26 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 21:49:03 2021, MaxMem=  4294967296 cpu:      4402.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.94D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.81D+00 6.59D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-01 2.15D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.05D-03 9.81D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.14D-05 7.01D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.17D-07 5.24D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.23D-09 6.67D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.40D-11 5.41D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.90D-13 3.32D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D-14 5.59D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.51D-15 3.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 22:06:57 2021, MaxMem=  4294967296 cpu:     17191.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Jul 14 22:07:07 2021, MaxMem=  4294967296 cpu:       157.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 22:07:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 22:10:51 2021, MaxMem=  4294967296 cpu:      3577.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.59296304D-01 5.82234082D+00-4.53050880D+00
 Polarizability= 1.65322889D+02 2.43296691D-01 1.64788987D+02
                -4.71770169D+00-4.78854287D+00 1.35721234D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002038400    0.000460192   -0.001427741
      2        6          -0.002100573    0.000333480   -0.000799979
      3        1           0.000719291   -0.001012146    0.001415498
      4        1          -0.000563284    0.000462388    0.001091322
      5        1           0.000682538   -0.000579579    0.000313827
      6        6           0.004532058    0.002979911   -0.000904561
      7        8          -0.002055152   -0.002382403    0.001704886
      8        8          -0.001728488   -0.002961444    0.000896079
      9        1           0.000947579    0.000348791   -0.000323837
     10        7           0.000465836   -0.005414976   -0.005954725
     11        1           0.002450043   -0.000292204    0.001195240
     12        1          -0.000468657    0.000822178   -0.001353841
     13        1          -0.000605295    0.000136757   -0.001371865
     14        1          -0.002998490    0.001089016   -0.001239624
     15        6           0.004407803    0.006192029    0.002429255
     16        1          -0.000212761    0.000290982    0.001748213
     17        1           0.001179137    0.000443158   -0.000377940
     18        6          -0.000442522   -0.000809992   -0.002892481
     19        1          -0.000277533   -0.000572442   -0.004501050
     20        8           0.002935195    0.002377416    0.000525286
     21        6          -0.000254855    0.001290555   -0.001487079
     22        7          -0.004740469   -0.004727627   -0.002670177
     23        1           0.001081312    0.000198208    0.006371610
     24        8          -0.000755567   -0.000530689   -0.000633275
     25        1          -0.000869588   -0.001313300   -0.000287054
     26        1           0.001489108    0.001229995    0.000933221
     27       29           0.000167721    0.002006429    0.007657889
     28       17          -0.000945989   -0.000064683   -0.000057097
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007657889 RMS     0.002305325
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 22:10:51 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.026217025 RMS     0.004032466
 Search for a local minimum.
 Step number  12 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40325D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01741   0.00045   0.00115   0.00199   0.00308
     Eigenvalues ---    0.00336   0.00412   0.00803   0.01253   0.01364
     Eigenvalues ---    0.01609   0.02268   0.02511   0.03131   0.03510
     Eigenvalues ---    0.03879   0.03937   0.04109   0.04271   0.04395
     Eigenvalues ---    0.04597   0.04738   0.05018   0.05101   0.05304
     Eigenvalues ---    0.05595   0.05741   0.05779   0.05970   0.06960
     Eigenvalues ---    0.07085   0.07847   0.08868   0.09941   0.10401
     Eigenvalues ---    0.11418   0.13015   0.13094   0.13554   0.14821
     Eigenvalues ---    0.15777   0.16036   0.16529   0.16696   0.16965
     Eigenvalues ---    0.17568   0.18075   0.18900   0.20520   0.21147
     Eigenvalues ---    0.21468   0.22933   0.24193   0.27356   0.28509
     Eigenvalues ---    0.30788   0.31098   0.32719   0.34041   0.35421
     Eigenvalues ---    0.35862   0.35978   0.36471   0.36505   0.36831
     Eigenvalues ---    0.37018   0.37391   0.38839   0.42834   0.47221
     Eigenvalues ---    0.48134   0.50059   0.51680   0.55749   0.55949
     Eigenvalues ---    0.84454   0.84919   1.22992
 Eigenvalue     1 is  -1.74D-02 should be greater than     0.000000 Eigenvector:
                          D26       D27       D22       D10       D65
   1                   -0.65252  -0.50984  -0.19138   0.14706  -0.14262
                          A49       D69       D67       A51       D23
   1                    0.13386  -0.12884  -0.12314   0.11820  -0.11591
 RFO step:  Lambda=-1.74285753D-02 EMin=-1.74122406D-02
 I=     1 Eig=   -1.74D-02 Dot1= -2.57D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.57D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.23D-03.
 Quartic linear search produced a step of -0.36321.
 Iteration  1 RMS(Cart)=  0.24412743 RMS(Int)=  0.04199319
 Iteration  2 RMS(Cart)=  0.20249459 RMS(Int)=  0.01716650
 Iteration  3 RMS(Cart)=  0.10147710 RMS(Int)=  0.00214829
 Iteration  4 RMS(Cart)=  0.00418003 RMS(Int)=  0.00045017
 Iteration  5 RMS(Cart)=  0.00000541 RMS(Int)=  0.00045017
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045017
 ITry= 1 IFail=0 DXMaxC= 1.94D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89426  -0.00130  -0.00066  -0.00160  -0.00226   2.89200
    R2        2.04506   0.00122   0.00010   0.00065   0.00076   2.04581
    R3        2.04586   0.00122   0.00052   0.00179   0.00231   2.04817
    R4        2.05125  -0.00056  -0.00103  -0.00220  -0.00323   2.04802
    R5        2.85560  -0.00762   0.00157   0.00967   0.01124   2.86684
    R6        2.77494   0.00150   0.00074  -0.00480  -0.00406   2.77087
    R7        2.05191   0.00101   0.00094   0.00210   0.00304   2.05494
    R8        2.30500  -0.00600   0.00019   0.00174   0.00193   2.30693
    R9        2.45983   0.00111   0.00005  -0.00034  -0.00029   2.45954
   R10        3.74300   0.00310  -0.00006  -0.01109  -0.01115   3.73185
   R11        1.81449   0.00003  -0.00014  -0.00035  -0.00049   1.81400
   R12        1.91169  -0.00070  -0.00017  -0.00116  -0.00133   1.91037
   R13        1.90686  -0.00023   0.00023   0.00149   0.00171   1.90857
   R14        2.06037  -0.00167  -0.00049   0.00191   0.00143   2.06180
   R15        2.88508  -0.00033   0.00008   0.00014   0.00022   2.88530
   R16        3.85386   0.00168  -0.00107  -0.00488  -0.00591   3.84795
   R17        2.87469   0.00075  -0.00067  -0.00061  -0.00137   2.87332
   R18        2.75723   0.00472   0.00080   0.01169   0.01237   2.76959
   R19        2.04808   0.00044   0.00006   0.00010   0.00017   2.04824
   R20        2.04907   0.00052  -0.00015   0.00101   0.00086   2.04993
   R21        2.05413  -0.00002  -0.00070   0.00137   0.00067   2.05479
   R22        1.90600   0.00050   0.00052   0.00077   0.00144   1.90744
   R23        2.99988   0.00273   0.00221   0.00368   0.00586   3.00574
   R24        2.29132   0.00230   0.00211   0.00151   0.00350   2.29482
   R25        4.19909   0.00488  -0.04251  -0.03439  -0.07690   4.12219
   R26        2.47161   0.00081  -0.00253  -0.00166  -0.00419   2.46742
   R27        1.90646   0.00037  -0.00025  -0.00043  -0.00066   1.90580
   R28        3.80825   0.00144  -0.00022  -0.00351  -0.00359   3.80466
   R29        1.81304   0.00032   0.00025  -0.00124  -0.00098   1.81206
   R30        4.28788   0.00048   0.04191   0.03650   0.07841   4.36628
    A1        1.95446  -0.00115   0.00194  -0.00637  -0.00450   1.94996
    A2        1.91152  -0.00071  -0.00190  -0.00676  -0.00868   1.90284
    A3        1.92162   0.00091   0.00108   0.02477   0.02584   1.94746
    A4        1.89050   0.00031  -0.00069  -0.00330  -0.00406   1.88643
    A5        1.88622   0.00035  -0.00045  -0.00296  -0.00346   1.88276
    A6        1.89840   0.00033  -0.00004  -0.00581  -0.00581   1.89259
    A7        1.89921   0.00693   0.00741   0.04102   0.04844   1.94766
    A8        1.93705   0.00390  -0.00002   0.01883   0.01860   1.95565
    A9        1.92640  -0.00464  -0.00204  -0.02298  -0.02460   1.90180
   A10        1.88419  -0.01301  -0.00316  -0.01261  -0.01680   1.86740
   A11        1.89609   0.00228  -0.00118  -0.02560  -0.02657   1.86952
   A12        1.91981   0.00439  -0.00098   0.00111  -0.00004   1.91977
   A13        2.13945  -0.02622  -0.00122   0.00932   0.00768   2.14713
   A14        2.07297   0.01456   0.00285  -0.00433  -0.00190   2.07107
   A15        2.06757   0.01187  -0.00089  -0.00163  -0.00294   2.06463
   A16        2.07070  -0.02403  -0.00382   0.00543   0.00161   2.07232
   A17        1.98064   0.00085   0.00244  -0.00636  -0.00392   1.97673
   A18        1.90952   0.00233   0.00284   0.00033   0.00295   1.91247
   A19        1.90991   0.00180   0.00319   0.03091   0.03388   1.94379
   A20        1.83834  -0.00081   0.00384   0.01116   0.01455   1.85289
   A21        1.89726   0.00028  -0.00185  -0.00521  -0.00720   1.89006
   A22        2.35265   0.00031   0.00075   0.01749   0.01801   2.37066
   A23        1.80239  -0.00005   0.00023  -0.00004   0.00039   1.80278
   A24        1.86993  -0.00001   0.00007   0.01394   0.01399   1.88392
   A25        1.72337  -0.00109   0.00605   0.00366   0.00987   1.73324
   A26        2.01944   0.00075   0.00346   0.00645   0.00988   2.02932
   A27        2.01131  -0.00064   0.00321  -0.00003   0.00330   2.01461
   A28        1.67238   0.00002  -0.00837  -0.02214  -0.03049   1.64189
   A29        1.84715  -0.00032  -0.00558  -0.01408  -0.01972   1.82743
   A30        1.91651  -0.00054   0.00053   0.00037   0.00089   1.91741
   A31        1.93595  -0.00008  -0.00077  -0.00940  -0.01015   1.92580
   A32        1.96726  -0.00066   0.00197   0.00897   0.01094   1.97820
   A33        1.87232   0.00022   0.00227   0.00354   0.00581   1.87813
   A34        1.86436   0.00062  -0.00234  -0.00139  -0.00375   1.86061
   A35        1.90372   0.00051  -0.00168  -0.00199  -0.00364   1.90008
   A36        1.17826   0.00030   0.00132   0.00770   0.00902   1.18727
   A37        1.93249   0.00184   0.00579   0.01893   0.02440   1.95689
   A38        2.10140  -0.00104  -0.00324  -0.01246  -0.01594   2.08546
   A39        2.08701   0.00158   0.00454   0.01381   0.01846   2.10547
   A40        2.09377  -0.00053  -0.00126  -0.00137  -0.00249   2.09128
   A41        1.93752  -0.00110   0.00256   0.00727   0.00992   1.94744
   A42        1.92926   0.00209  -0.00702   0.00205  -0.00548   1.92378
   A43        1.81765   0.00011   0.00127   0.00322   0.00489   1.82254
   A44        2.03620  -0.00077   0.00338  -0.00453  -0.00104   2.03516
   A45        1.97147   0.00247  -0.00030   0.00253   0.00223   1.97369
   A46        1.57463   0.00521   0.00576  -0.06691  -0.06148   1.51316
   A47        1.66065  -0.00190   0.00654   0.04243   0.04562   1.70627
   A48        1.32952  -0.00119   0.00589  -0.00401   0.00183   1.33135
   A49        1.94245  -0.00005  -0.03208  -0.08032  -0.11201   1.83044
   A50        1.67304  -0.00155   0.00316   0.02794   0.03027   1.70331
   A51        2.90415   0.00403   0.01165  -0.07092  -0.05964   2.84451
   A52        3.25646  -0.00215   0.01996   0.06437   0.08605   3.34251
    D1       -0.90238  -0.00529  -0.00209   0.00259   0.00087  -0.90152
    D2       -2.97331   0.00402  -0.00285  -0.01877  -0.02197  -2.99527
    D3        1.17674  -0.00101  -0.00020  -0.01720  -0.01739   1.15935
    D4       -2.99992  -0.00446  -0.00119   0.01539   0.01454  -2.98538
    D5        1.21234   0.00485  -0.00195  -0.00596  -0.00830   1.20405
    D6       -0.92079  -0.00018   0.00070  -0.00439  -0.00372  -0.92451
    D7        1.19660  -0.00498  -0.00063   0.01151   0.01126   1.20785
    D8       -0.87433   0.00433  -0.00139  -0.00985  -0.01158  -0.88590
    D9       -3.00746  -0.00070   0.00126  -0.00828  -0.00700  -3.01446
   D10       -1.80075  -0.00336  -0.01512  -0.08824  -0.10343  -1.90418
   D11        1.25355   0.00026  -0.00266  -0.04269  -0.04535   1.20819
   D12        0.30308  -0.00230  -0.01274  -0.04928  -0.06228   0.24080
   D13       -2.92581   0.00132  -0.00028  -0.00374  -0.00420  -2.93001
   D14        2.38446  -0.00318  -0.01633  -0.06947  -0.08558   2.29888
   D15       -0.84443   0.00044  -0.00387  -0.02392  -0.02750  -0.87193
   D16       -2.58625   0.00046   0.00913   0.00050   0.00935  -2.57690
   D17       -0.58037   0.00177   0.01717   0.03110   0.04823  -0.53213
   D18        1.61698  -0.00222   0.00206  -0.05277  -0.05070   1.56628
   D19       -2.66033  -0.00090   0.01010  -0.02216  -0.01181  -2.67214
   D20       -0.44929   0.00022   0.00586  -0.01513  -0.00936  -0.45865
   D21        1.55659   0.00154   0.01390   0.01547   0.02952   1.58612
   D22       -0.06501   0.00301   0.02623   0.11483   0.14111   0.07610
   D23       -3.11956  -0.00073   0.01370   0.06954   0.08319  -3.03637
   D24        0.17476  -0.00157  -0.00441  -0.02177  -0.02603   0.14873
   D25       -3.05050  -0.00005   0.00751   0.02245   0.02981  -3.02069
   D26        1.66888   0.00412   0.15025   0.39151   0.54288   2.21176
   D27       -2.66991   0.00451   0.11891   0.30590   0.42369  -2.24622
   D28       -1.55396   0.00099  -0.03587  -0.00227  -0.03807  -1.59203
   D29        0.51251   0.00087  -0.03320  -0.00346  -0.03658   0.47593
   D30        2.65296   0.00100  -0.03455  -0.00654  -0.04103   2.61193
   D31        0.95199   0.00074  -0.03147   0.01917  -0.01235   0.93964
   D32        3.01847   0.00063  -0.02880   0.01799  -0.01087   3.00760
   D33       -1.12427   0.00076  -0.03015   0.01490  -0.01531  -1.13958
   D34        2.71181   0.00039  -0.03696  -0.00250  -0.03949   2.67232
   D35       -1.50491   0.00028  -0.03429  -0.00368  -0.03800  -1.54291
   D36        0.63554   0.00040  -0.03564  -0.00677  -0.04245   0.59309
   D37        0.54456   0.00076  -0.03502   0.01184  -0.02316   0.52141
   D38        2.61104   0.00064  -0.03235   0.01065  -0.02167   2.58937
   D39       -1.53170   0.00077  -0.03369   0.00757  -0.02612  -1.55781
   D40        0.59166  -0.00150   0.01011   0.02053   0.03098   0.62264
   D41       -1.63511  -0.00080   0.00414   0.00762   0.01163  -1.62348
   D42        2.60290  -0.00137   0.00137   0.00525   0.00651   2.60941
   D43        1.49486   0.00097  -0.02074  -0.02463  -0.04507   1.44979
   D44       -1.59865   0.00081  -0.02149  -0.02421  -0.04556  -1.64420
   D45       -2.71779   0.00169  -0.02102  -0.02763  -0.04841  -2.76621
   D46        0.47189   0.00153  -0.02177  -0.02722  -0.04890   0.42299
   D47       -0.92660   0.00064  -0.01783  -0.03355  -0.05112  -0.97772
   D48        2.26308   0.00047  -0.01858  -0.03314  -0.05161   2.21147
   D49       -0.46747   0.00113  -0.01886  -0.03476  -0.05333  -0.52080
   D50        2.72221   0.00096  -0.01961  -0.03435  -0.05382   2.66840
   D51        1.12086  -0.00101   0.00685   0.01919   0.02599   1.14686
   D52       -1.16714  -0.00081   0.00603   0.01758   0.02375  -1.14340
   D53       -0.99257  -0.00096   0.00709   0.01561   0.02268  -0.96989
   D54        3.00261  -0.00075   0.00627   0.01399   0.02043   3.02304
   D55        3.03552  -0.00121   0.00477   0.01884   0.02353   3.05905
   D56        0.74752  -0.00100   0.00395   0.01722   0.02128   0.76880
   D57       -0.01735   0.00071   0.01785   0.03511   0.05321   0.03586
   D58        3.07597   0.00094   0.01876   0.03511   0.05428   3.13025
   D59       -2.67609  -0.00320   0.01084   0.04786   0.06020  -2.61589
   D60        0.35063  -0.00105  -0.00911  -0.01651  -0.02584   0.32479
   D61        1.93833  -0.00320   0.00351   0.03190   0.03319   1.97153
   D62       -0.15158   0.00143  -0.01839  -0.02520  -0.04351  -0.19509
   D63        3.03789   0.00128  -0.01908  -0.02447  -0.04362   2.99426
   D64       -0.60307   0.00147  -0.00021  -0.00349  -0.00367  -0.60674
   D65       -2.53218   0.00119   0.03325   0.08557   0.11838  -2.41380
   D66        1.46088  -0.00008  -0.00485  -0.01518  -0.01990   1.44097
   D67       -0.46824  -0.00036   0.02861   0.07388   0.10215  -0.36609
   D68       -2.83830   0.00175  -0.00020  -0.01176  -0.01172  -2.85002
   D69        1.51577   0.00147   0.03326   0.07730   0.11034   1.62610
         Item               Value     Threshold  Converged?
 Maximum Force            0.026217     0.000450     NO 
 RMS     Force            0.004032     0.000300     NO 
 Maximum Displacement     1.940395     0.001800     NO 
 RMS     Displacement     0.513956     0.001200     NO 
 Predicted change in Energy=-9.149056D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 22:10:53 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.269819    2.092506    1.906324
      2          6           0       -4.058244    0.880336    1.405228
      3          1           0       -2.222241    1.858691    2.047500
      4          1           0       -3.675666    2.408094    2.860482
      5          1           0       -3.334725    2.924062    1.214334
      6          6           0       -3.406684    0.255778    0.185850
      7          8           0       -3.885512    0.328169   -0.934762
      8          8           0       -2.268953   -0.359185    0.332054
      9          1           0       -2.011188   -0.466174    1.250515
     10          7           0       -5.429221    1.234475    1.024450
     11          1           0       -4.072876    0.121676    2.184153
     12          1           0       -6.045050    0.455168    1.212595
     13          1           0       -5.776413    2.006528    1.575302
     14          1           0       -5.274989    4.441616   -1.093654
     15          6           0       -5.842613    4.154335   -1.980039
     16          1           0       -7.585475    5.415420   -2.030082
     17          1           0       -6.078325    6.288705   -2.199769
     18          6           0       -6.600851    5.380896   -2.481883
     19          1           0       -7.207285    2.713794   -2.437013
     20          8           0       -4.419868    2.440715   -2.782338
     21          6           0       -4.778373    3.593890   -2.910203
     22          7           0       -6.674848    3.000223   -1.628741
     23          1           0       -7.376955    3.243069   -0.946714
     24          8           0       -4.211051    4.354598   -3.807046
     25          1           0       -6.752765    5.382777   -3.558567
     26          1           0       -4.650121    5.200217   -3.914902
     27         29           0       -5.515662    1.410187   -1.202585
     28         17           0       -6.774176   -0.187658   -2.298768
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530381   0.000000
     3  H    1.082598   2.177292   0.000000
     4  H    1.083847   2.144335   1.753632   0.000000
     5  H    1.083766   2.176404   1.751229   1.758485   0.000000
     6  C    2.520384   1.517064   2.727266   3.443613   2.860541
     7  O    3.400549   2.410451   3.742039   4.332897   3.414768
     8  O    3.080722   2.426865   2.804267   4.003701   3.562864
     9  H    2.925933   2.455089   2.466724   3.691056   3.639610
    10  N    2.485345   1.466283   3.423595   2.797026   2.697717
    11  H    2.146220   1.087430   2.541800   2.417210   3.055942
    12  H    3.296065   2.040901   4.157020   3.484743   3.666238
    13  H    2.529818   2.061392   3.588449   2.495211   2.633250
    14  H    4.305681   4.517476   5.085039   4.725276   3.375559
    15  C    5.096492   5.036177   5.882019   5.583517   4.243476
    16  H    6.720264   6.694005   7.618482   6.946095   5.899320
    17  H    6.508133   6.806408   7.248013   6.814547   5.523066
    18  C    6.416046   6.467575   7.217580   6.777546   5.510502
    19  H    5.895271   5.295361   6.759639   6.374107   5.326656
    20  O    4.840188   4.483443   5.338132   5.691776   4.169478
    21  C    5.265817   5.148292   5.841536   5.993570   4.420927
    22  N    4.991479   4.532715   5.885878   5.431283   4.386946
    23  H    5.131490   4.704039   6.119877   5.375078   4.594727
    24  O    6.216557   6.265912   6.667880   6.966452   5.294208
    25  H    7.267863   7.222996   8.023267   7.715015   6.364657
    26  H    6.741645   6.878624   7.253319   7.392655   5.763697
    27  Cu   3.895470   3.034056   4.648745   4.570549   3.590237
    28  Cl   5.929795   4.715558   6.617983   6.554125   5.818462
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220773   0.000000
     8  O    1.301533   2.165765   0.000000
     9  H    1.897929   2.986553   0.959926   0.000000
    10  N    2.398281   2.653854   3.606447   3.824430   0.000000
    11  H    2.110689   3.131353   2.629759   2.338333   2.103071
    12  H    2.838122   3.048094   3.961998   4.137916   1.010922
    13  H    3.257501   3.562698   4.409595   4.516265   1.009973
    14  H    4.759089   4.344691   5.840941   6.343022   3.846544
    15  C    5.081690   4.422940   6.203925   6.816553   4.209920
    16  H    6.999611   6.385106   8.197021   8.742319   5.608912
    17  H    7.016056   6.475853   8.069442   8.606652   6.030105
    18  C    6.601995   5.941103   7.722184   8.317694   5.555169
    19  H    5.231235   4.356850   6.441898   7.121059   4.163126
    20  O    3.822385   2.856908   4.708005   5.524096   4.118913
    21  C    4.755004   3.919758   5.695281   6.438401   4.633782
    22  N    4.637415   3.924523   5.877266   6.485040   3.421823
    23  H    5.096043   4.548292   6.379903   6.883150   3.422514
    24  O    5.778456   4.956625   6.566860   7.325173   5.878985
    25  H    7.176561   6.376093   8.259033   8.934206   6.321726
    26  H    6.542918   5.762180   7.390098   8.108852   6.382108
    27  Cu   2.776364   1.974812   4.003363   4.671163   2.235628
    28  Cl   4.208320   3.235888   5.219931   5.946514   3.856831
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.223649   0.000000
    13  H    2.612547   1.615686   0.000000
    14  H    5.554365   4.669427   3.647520   0.000000
    15  C    6.060924   4.890576   4.154263   1.091057   0.000000
    16  H    7.623769   6.123069   5.281292   2.676479   2.151838
    17  H    7.827697   6.758365   5.716586   2.297951   2.158559
    18  C    7.471409   6.182305   5.341050   2.137133   1.526835
    19  H    6.156198   4.446552   4.318135   2.919546   2.036249
    20  O    5.492210   4.747958   4.584512   2.754359   2.367358
    21  C    6.205357   5.334184   4.861641   2.065216   1.520497
    22  N    5.440079   3.866154   3.472824   2.079312   1.465606
    23  H    5.519272   3.769481   3.232853   2.424121   2.062127
    24  O    7.336974   6.615581   6.077291   2.915825   2.457653
    25  H    8.236493   6.895374   6.221650   3.024137   2.197543
    26  H    7.957591   7.124082   6.450622   2.987537   2.501920
    27  Cu   3.900242   2.650549   2.853116   3.042918   2.870833
    28  Cl   5.243023   3.643422   4.562718   5.012987   4.452224
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.750120   0.000000
    18  C    1.083882   1.084776   0.000000
    19  H    2.758152   3.756437   2.735545   0.000000
    20  O    4.408608   4.230472   3.673095   2.821970   0.000000
    21  C    3.460116   3.075162   2.588103   2.626421   1.214368
    22  N    2.612182   3.390579   2.530007   1.009372   2.593987
    23  H    2.436447   3.540125   2.743973   1.590569   3.571785
    24  O    3.958495   3.132223   2.918987   3.680576   2.180959
    25  H    1.740901   1.766892   1.087349   2.930518   3.834145
    26  H    3.495019   2.483194   2.427248   3.860769   2.991751
    27  Cu   4.583750   5.011078   4.310542   2.466737   2.181369
    28  Cl   5.667882   6.514391   5.574259   2.936855   3.561593
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.364572   0.000000
    23  H    3.275819   1.008508   0.000000
    24  O    1.305702   3.556633   4.409075   0.000000
    25  H    2.742028   3.067060   3.433618   2.753035   0.000000
    26  H    1.898988   3.763778   4.480646   0.958899   2.140424
    27  Cu   2.868469   2.013339   2.624755   4.141833   4.781479
    28  Cl   4.319396   3.259047   3.736480   5.429236   5.711155
                   26         27         28
    26  H    0.000000
    27  Cu   4.740269   0.000000
    28  Cl   6.012711   2.310537   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.96D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.501813    2.375479   -0.818759
      2          6           0       -2.667772    0.855109   -0.764004
      3          1           0       -3.154377    2.875440   -0.114331
      4          1           0       -2.752498    2.722616   -1.814439
      5          1           0       -1.483459    2.673522   -0.598134
      6          6           0       -2.544501    0.330767    0.654218
      7          8           0       -1.587062   -0.319705    1.042139
      8          8           0       -3.485820    0.612146    1.507876
      9          1           0       -4.249423    1.032085    1.105359
     10          7           0       -1.655571    0.161604   -1.566805
     11          1           0       -3.663396    0.595385   -1.115827
     12          1           0       -2.049311   -0.687823   -1.948127
     13          1           0       -1.368815    0.718835   -2.358833
     14          1           0        1.758943    1.755582   -0.794644
     15          6           0        2.363426    0.883159   -0.541893
     16          1           0        3.902730    0.746353   -2.039302
     17          1           0        3.999320    2.193011   -1.059111
     18          6           0        3.788439    1.129281   -1.031778
     19          1           0        2.243266   -1.122455   -0.872626
     20          8           0        1.201706    0.187022    1.399803
     21          6           0        2.181450    0.755675    0.962283
     22          7           0        1.702351   -0.300667   -1.098253
     23          1           0        1.694894   -0.281854   -2.106558
     24          8           0        3.039397    1.296747    1.784492
     25          1           0        4.543931    0.636542   -0.424515
     26          1           0        3.835521    1.605083    1.347913
     27         29           0       -0.068680   -0.600729   -0.188887
     28         17           0        0.079165   -2.897308    0.017142
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6611719      0.3557744      0.3053988
 Leave Link  202 at Wed Jul 14 22:10:53 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.2207904907 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2217
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.60D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    302.898 Ang**2
 GePol: Cavity volume                                =    307.603 Ang**3
 Leave Link  301 at Wed Jul 14 22:10:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.21D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.89D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 22:10:55 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 22:10:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998558   -0.005193   -0.050412   -0.017693 Ang=  -6.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03726459977    
 Leave Link  401 at Wed Jul 14 22:11:05 2021, MaxMem=  4294967296 cpu:       135.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14745267.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2215.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   2183     51.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2215.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.74D-09 for   1364   1331.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.22D-15 for    843.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.64D-15 for   2183     51.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for     61.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.51D-16 for   2164   1294.
 E= -2747.00540811069    
 DIIS: error= 1.54D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.00540811069     IErMin= 1 ErrMin= 1.54D-01
 ErrMax= 1.54D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D+01 BMatP= 3.15D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.37D-01 MaxDP=1.97D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.25D-01    CP:  1.83D+00
 E= -2746.13400568869     Delta-E=        0.871402421991 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.10D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.00540811069     IErMin= 2 ErrMin= 6.10D-02
 ErrMax= 6.10D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D+01 BMatP= 3.15D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D+00 0.718D+00
 Coeff:      0.282D+00 0.718D+00
 Gap=     0.963 Goal=   None    Shift=    0.000
 Gap=     0.364 Goal=   None    Shift=    0.000
 RMSDP=1.94D-01 MaxDP=2.61D+01 DE= 8.71D-01 OVMax= 5.90D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.45D-02    CP:  2.15D+00  3.56D-01
 E= -2745.46573127085     Delta-E=        0.668274417849 Rises=F Damp=F
 DIIS: error= 9.62D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.00540811069     IErMin= 2 ErrMin= 6.10D-02
 ErrMax= 9.62D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D+01 BMatP= 1.24D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-01 0.535D+00 0.422D+00
 Coeff:      0.432D-01 0.535D+00 0.422D+00
 Gap=     0.367 Goal=   None    Shift=    0.000
 Gap=     0.068 Goal=   None    Shift=    0.000
 RMSDP=1.21D-01 MaxDP=2.18D+01 DE= 6.68D-01 OVMax= 5.58D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.22D-02    CP:  8.97D-01  2.32D-01  5.52D-03
 E= -2747.54388121690     Delta-E=       -2.078149946057 Rises=F Damp=F
 DIIS: error= 7.65D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54388121690     IErMin= 4 ErrMin= 7.65D-03
 ErrMax= 7.65D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-01 BMatP= 1.24D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-02 0.282D-01 0.712D-01 0.898D+00
 Coeff:      0.262D-02 0.282D-01 0.712D-01 0.898D+00
 Gap=     0.358 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=3.71D-03 MaxDP=3.35D-01 DE=-2.08D+00 OVMax= 4.76D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.07D-03    CP:  9.13D-01  2.18D-01  9.90D-03  9.83D-01
 E= -2747.56014783761     Delta-E=       -0.016266620704 Rises=F Damp=F
 DIIS: error= 3.20D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56014783761     IErMin= 5 ErrMin= 3.20D-03
 ErrMax= 3.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.62D-02 BMatP= 1.58D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.952D-04-0.253D-01 0.146D-01 0.423D+00 0.588D+00
 Coeff:     -0.952D-04-0.253D-01 0.146D-01 0.423D+00 0.588D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=1.78D-03 MaxDP=3.14D-01 DE=-1.63D-02 OVMax= 2.35D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.28D-03    CP:  9.17D-01  2.27D-01  4.10D-03  9.93D-01  1.02D+00
 E= -2747.57266859222     Delta-E=       -0.012520754613 Rises=F Damp=F
 DIIS: error= 1.94D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57266859222     IErMin= 6 ErrMin= 1.94D-03
 ErrMax= 1.94D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-03 BMatP= 6.62D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-04-0.145D-01 0.871D-02 0.991D-01 0.222D+00 0.685D+00
 Coeff:     -0.595D-04-0.145D-01 0.871D-02 0.991D-01 0.222D+00 0.685D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.27D-03 MaxDP=2.24D-01 DE=-1.25D-02 OVMax= 1.10D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.86D-04    CP:  9.12D-01  2.18D-01  8.51D-03  9.91D-01  1.07D+00
                    CP:  1.14D+00
 E= -2747.57388858627     Delta-E=       -0.001219994046 Rises=F Damp=F
 DIIS: error= 1.05D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57388858627     IErMin= 7 ErrMin= 1.05D-03
 ErrMax= 1.05D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-03 BMatP= 6.93D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04-0.157D-02 0.399D-02-0.832D-01-0.699D-01 0.239D+00
 Coeff-Com:  0.912D+00
 Coeff:      0.276D-04-0.157D-02 0.399D-02-0.832D-01-0.699D-01 0.239D+00
 Coeff:      0.912D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=2.06D-01 DE=-1.22D-03 OVMax= 1.29D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.57D-04    CP:  9.09D-01  2.12D-01  1.47D-02  9.93D-01  1.10D+00
                    CP:  1.31D+00  1.69D+00
 E= -2747.57436818067     Delta-E=       -0.000479594410 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57436818067     IErMin= 8 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-04 BMatP= 1.81D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-05 0.984D-03 0.105D-02-0.334D-01-0.430D-01-0.564D-01
 Coeff-Com:  0.254D+00 0.876D+00
 Coeff:      0.272D-05 0.984D-03 0.105D-02-0.334D-01-0.430D-01-0.564D-01
 Coeff:      0.254D+00 0.876D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.70D-04 MaxDP=6.26D-02 DE=-4.80D-04 OVMax= 5.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.21D-05    CP:  9.07D-01  2.10D-01  1.60D-02  9.92D-01  1.11D+00
                    CP:  1.34D+00  1.92D+00  1.19D+00
 E= -2747.57443020139     Delta-E=       -0.000062020714 Rises=F Damp=F
 DIIS: error= 8.55D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57443020139     IErMin= 9 ErrMin= 8.55D-05
 ErrMax= 8.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-05 BMatP= 1.60D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-05 0.526D-03 0.205D-03 0.187D-02-0.145D-02-0.642D-01
 Coeff-Com: -0.489D-01 0.375D+00 0.737D+00
 Coeff:      0.464D-05 0.526D-03 0.205D-03 0.187D-02-0.145D-02-0.642D-01
 Coeff:     -0.489D-01 0.375D+00 0.737D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.18D-02 DE=-6.20D-05 OVMax= 1.75D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.82D-05    CP:  9.06D-01  2.09D-01  1.63D-02  9.93D-01  1.11D+00
                    CP:  1.34D+00  1.97D+00  1.25D+00  1.17D+00
 E= -2747.57444440959     Delta-E=       -0.000014208197 Rises=F Damp=F
 DIIS: error= 7.28D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57444440959     IErMin=10 ErrMin= 7.28D-05
 ErrMax= 7.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-06 BMatP= 3.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-06-0.139D-03 0.975D-04 0.526D-02 0.750D-02-0.105D-02
 Coeff-Com: -0.459D-01-0.940D-01 0.884D-01 0.104D+01
 Coeff:      0.468D-06-0.139D-03 0.975D-04 0.526D-02 0.750D-02-0.105D-02
 Coeff:     -0.459D-01-0.940D-01 0.884D-01 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.89D-05 MaxDP=1.43D-02 DE=-1.42D-05 OVMax= 1.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  9.05D-01  2.09D-01  1.66D-02  9.93D-01  1.10D+00
                    CP:  1.32D+00  1.98D+00  1.29D+00  1.31D+00  1.32D+00
 E= -2747.57445160872     Delta-E=       -0.000007199139 Rises=F Damp=F
 DIIS: error= 6.27D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57445160872     IErMin=11 ErrMin= 6.27D-05
 ErrMax= 6.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-06 BMatP= 6.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-06-0.174D-03 0.347D-04 0.122D-02 0.270D-02 0.113D-01
 Coeff-Com: -0.710D-02-0.104D+00-0.118D+00 0.306D+00 0.907D+00
 Coeff:     -0.789D-06-0.174D-03 0.347D-04 0.122D-02 0.270D-02 0.113D-01
 Coeff:     -0.710D-02-0.104D+00-0.118D+00 0.306D+00 0.907D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.48D-05 MaxDP=5.24D-03 DE=-7.20D-06 OVMax= 1.32D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  9.05D-01  2.09D-01  1.68D-02  9.94D-01  1.10D+00
                    CP:  1.31D+00  1.98D+00  1.30D+00  1.35D+00  1.54D+00
                    CP:  1.85D+00
 E= -2747.57445661622     Delta-E=       -0.000005007500 Rises=F Damp=F
 DIIS: error= 5.70D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57445661622     IErMin=12 ErrMin= 5.70D-05
 ErrMax= 5.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-06 BMatP= 3.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.755D-07 0.419D-04-0.691D-04-0.233D-02-0.354D-02 0.271D-02
 Coeff-Com:  0.232D-01 0.378D-01-0.620D-01-0.535D+00 0.596D-01 0.148D+01
 Coeff:      0.755D-07 0.419D-04-0.691D-04-0.233D-02-0.354D-02 0.271D-02
 Coeff:      0.232D-01 0.378D-01-0.620D-01-0.535D+00 0.596D-01 0.148D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=6.22D-03 DE=-5.01D-06 OVMax= 2.16D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.05D-01  2.09D-01  1.69D-02  9.94D-01  1.10D+00
                    CP:  1.30D+00  1.97D+00  1.30D+00  1.33D+00  1.80D+00
                    CP:  3.00D+00  2.64D+00
 E= -2747.57446366656     Delta-E=       -0.000007050340 Rises=F Damp=F
 DIIS: error= 4.88D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57446366656     IErMin=13 ErrMin= 4.88D-05
 ErrMax= 4.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-06 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-05 0.185D-03-0.133D-03-0.168D-02-0.388D-02-0.700D-02
 Coeff-Com:  0.197D-01 0.109D+00 0.761D-01-0.529D+00-0.835D+00 0.726D+00
 Coeff-Com:  0.145D+01
 Coeff:      0.126D-05 0.185D-03-0.133D-03-0.168D-02-0.388D-02-0.700D-02
 Coeff:      0.197D-01 0.109D+00 0.761D-01-0.529D+00-0.835D+00 0.726D+00
 Coeff:      0.145D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.23D-05 MaxDP=9.48D-03 DE=-7.05D-06 OVMax= 3.12D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.03D-05    CP:  9.05D-01  2.09D-01  1.69D-02  9.95D-01  1.10D+00
                    CP:  1.30D+00  1.96D+00  1.31D+00  1.26D+00  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.57447166901     Delta-E=       -0.000008002443 Rises=F Damp=F
 DIIS: error= 3.42D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57447166901     IErMin=14 ErrMin= 3.42D-05
 ErrMax= 3.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.56D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-06 0.736D-04-0.397D-04 0.141D-02 0.135D-02-0.418D-02
 Coeff-Com: -0.108D-01 0.906D-03 0.834D-01 0.282D+00-0.427D+00-0.119D+01
 Coeff-Com:  0.651D+00 0.161D+01
 Coeff:      0.501D-06 0.736D-04-0.397D-04 0.141D-02 0.135D-02-0.418D-02
 Coeff:     -0.108D-01 0.906D-03 0.834D-01 0.282D+00-0.427D+00-0.119D+01
 Coeff:      0.651D+00 0.161D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=9.65D-05 MaxDP=1.31D-02 DE=-8.00D-06 OVMax= 4.33D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  9.04D-01  2.10D-01  1.69D-02  9.96D-01  1.10D+00
                    CP:  1.29D+00  1.96D+00  1.32D+00  1.17D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2747.57447807027     Delta-E=       -0.000006401264 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57447807027     IErMin=15 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-07 BMatP= 8.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-06-0.422D-04 0.600D-04 0.940D-03 0.179D-02 0.696D-03
 Coeff-Com: -0.116D-01-0.430D-01-0.512D-03 0.299D+00 0.172D+00-0.747D+00
 Coeff-Com: -0.324D+00 0.631D+00 0.102D+01
 Coeff:      0.170D-06-0.422D-04 0.600D-04 0.940D-03 0.179D-02 0.696D-03
 Coeff:     -0.116D-01-0.430D-01-0.512D-03 0.299D+00 0.172D+00-0.747D+00
 Coeff:     -0.324D+00 0.631D+00 0.102D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.33D-05 MaxDP=5.98D-03 DE=-6.40D-06 OVMax= 2.13D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.96D-05    CP:  9.04D-01  2.10D-01  1.69D-02  9.96D-01  1.10D+00
                    CP:  1.29D+00  1.96D+00  1.32D+00  1.15D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.57447919803     Delta-E=       -0.000001127763 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57447919803     IErMin=16 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.81D-08 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-07-0.230D-04 0.374D-04 0.350D-05 0.279D-03 0.448D-04
 Coeff-Com: -0.251D-02-0.876D-02-0.948D-02 0.329D-01 0.100D+00-0.198D-01
 Coeff-Com: -0.175D+00-0.872D-01 0.281D+00 0.888D+00
 Coeff:      0.859D-07-0.230D-04 0.374D-04 0.350D-05 0.279D-03 0.448D-04
 Coeff:     -0.251D-02-0.876D-02-0.948D-02 0.329D-01 0.100D+00-0.198D-01
 Coeff:     -0.175D+00-0.872D-01 0.281D+00 0.888D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=9.75D-06 MaxDP=1.38D-03 DE=-1.13D-06 OVMax= 4.57D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  9.04D-01  2.10D-01  1.69D-02  9.97D-01  1.10D+00
                    CP:  1.29D+00  1.97D+00  1.32D+00  1.14D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.23D+00
 E= -2747.57447928181     Delta-E=       -0.000000083774 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57447928181     IErMin=17 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-08 BMatP= 6.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-07 0.146D-05-0.750D-05-0.100D-03-0.211D-03-0.165D-03
 Coeff-Com:  0.215D-02 0.105D-01 0.925D-03-0.663D-01-0.385D-01 0.181D+00
 Coeff-Com:  0.724D-01-0.170D+00-0.268D+00 0.139D+00 0.114D+01
 Coeff:     -0.145D-07 0.146D-05-0.750D-05-0.100D-03-0.211D-03-0.165D-03
 Coeff:      0.215D-02 0.105D-01 0.925D-03-0.663D-01-0.385D-01 0.181D+00
 Coeff:      0.724D-01-0.170D+00-0.268D+00 0.139D+00 0.114D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=3.62D-04 DE=-8.38D-08 OVMax= 1.64D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.04D-01  2.10D-01  1.69D-02  9.97D-01  1.10D+00
                    CP:  1.29D+00  1.97D+00  1.32D+00  1.14D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.31D+00  1.90D+00
 E= -2747.57447930664     Delta-E=       -0.000000024836 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57447930664     IErMin=18 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.13D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-07 0.350D-05-0.791D-05-0.313D-04-0.799D-04 0.167D-03
 Coeff-Com:  0.586D-03 0.766D-04-0.972D-03-0.435D-02-0.195D-02 0.946D-02
 Coeff-Com:  0.340D-02 0.448D-02-0.209D-01-0.824D-01-0.388D-01 0.113D+01
 Coeff:      0.176D-07 0.350D-05-0.791D-05-0.313D-04-0.799D-04 0.167D-03
 Coeff:      0.586D-03 0.766D-04-0.972D-03-0.435D-02-0.195D-02 0.946D-02
 Coeff:      0.340D-02 0.448D-02-0.209D-01-0.824D-01-0.388D-01 0.113D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=4.20D-04 DE=-2.48D-08 OVMax= 8.97D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.04D-01  2.10D-01  1.69D-02  9.97D-01  1.10D+00
                    CP:  1.29D+00  1.96D+00  1.32D+00  1.14D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.34D+00  2.23D+00  1.80D+00
 E= -2747.57447931810     Delta-E=       -0.000000011454 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57447931810     IErMin=19 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.05D-09 BMatP= 6.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-07-0.135D-05 0.260D-05 0.409D-04 0.758D-04 0.228D-03
 Coeff-Com: -0.985D-03-0.572D-02-0.234D-02 0.301D-01 0.249D-01-0.770D-01
 Coeff-Com: -0.480D-01 0.749D-01 0.145D+00-0.457D-01-0.611D+00-0.366D+00
 Coeff-Com:  0.188D+01
 Coeff:      0.502D-07-0.135D-05 0.260D-05 0.409D-04 0.758D-04 0.228D-03
 Coeff:     -0.985D-03-0.572D-02-0.234D-02 0.301D-01 0.249D-01-0.770D-01
 Coeff:     -0.480D-01 0.749D-01 0.145D+00-0.457D-01-0.611D+00-0.366D+00
 Coeff:      0.188D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=4.54D-04 DE=-1.15D-08 OVMax= 1.54D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.53D-07    CP:  9.04D-01  2.10D-01  1.69D-02  9.96D-01  1.10D+00
                    CP:  1.29D+00  1.96D+00  1.31D+00  1.13D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.38D+00  2.94D+00  3.00D+00  2.58D+00
 E= -2747.57447933498     Delta-E=       -0.000000016885 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447933498     IErMin=20 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-09 BMatP= 4.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-07-0.359D-05 0.671D-05 0.380D-04 0.740D-04-0.565D-04
 Coeff-Com: -0.639D-03-0.914D-03 0.214D-03 0.731D-02 0.307D-02-0.194D-01
 Coeff-Com: -0.811D-02 0.154D-01 0.353D-01 0.274D-01-0.967D-01-0.884D+00
 Coeff-Com:  0.424D+00 0.150D+01
 Coeff:      0.366D-07-0.359D-05 0.671D-05 0.380D-04 0.740D-04-0.565D-04
 Coeff:     -0.639D-03-0.914D-03 0.214D-03 0.731D-02 0.307D-02-0.194D-01
 Coeff:     -0.811D-02 0.154D-01 0.353D-01 0.274D-01-0.967D-01-0.884D+00
 Coeff:      0.424D+00 0.150D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.74D-06 MaxDP=4.90D-04 DE=-1.69D-08 OVMax= 1.79D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57447934869     Delta-E=       -0.000000013712 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447934869     IErMin=20 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-09 BMatP= 2.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.568D-08 0.712D-06-0.199D-04-0.353D-04-0.321D-03 0.511D-03
 Coeff-Com:  0.469D-02 0.282D-02-0.214D-01-0.233D-01 0.501D-01 0.421D-01
 Coeff-Com: -0.455D-01-0.111D+00 0.249D-01 0.463D+00 0.161D+00-0.150D+01
 Coeff-Com:  0.305D+00 0.165D+01
 Coeff:      0.568D-08 0.712D-06-0.199D-04-0.353D-04-0.321D-03 0.511D-03
 Coeff:      0.469D-02 0.282D-02-0.214D-01-0.233D-01 0.501D-01 0.421D-01
 Coeff:     -0.455D-01-0.111D+00 0.249D-01 0.463D+00 0.161D+00-0.150D+01
 Coeff:      0.305D+00 0.165D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.68D-06 MaxDP=6.11D-04 DE=-1.37D-08 OVMax= 2.03D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.62D-06    CP:  1.00D+00
 E= -2747.57447935752     Delta-E=       -0.000000008829 Rises=F Damp=F
 DIIS: error= 3.78D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935752     IErMin=20 ErrMin= 3.78D-07
 ErrMax= 3.78D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-08-0.559D-06 0.836D-05-0.156D-04 0.180D-03 0.512D-03
 Coeff-Com:  0.196D-03-0.246D-02-0.576D-03 0.876D-02 0.347D-02-0.117D-01
 Coeff-Com: -0.227D-01 0.154D-01 0.125D+00 0.236D+00-0.523D+00-0.345D+00
 Coeff-Com:  0.526D+00 0.990D+00
 Coeff:     -0.251D-08-0.559D-06 0.836D-05-0.156D-04 0.180D-03 0.512D-03
 Coeff:      0.196D-03-0.246D-02-0.576D-03 0.876D-02 0.347D-02-0.117D-01
 Coeff:     -0.227D-01 0.154D-01 0.125D+00 0.236D+00-0.523D+00-0.345D+00
 Coeff:      0.526D+00 0.990D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=2.88D-04 DE=-8.83D-09 OVMax= 8.29D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.88D-07    CP:  1.00D+00  1.39D+00
 E= -2747.57447935888     Delta-E=       -0.000000001352 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935888     IErMin=20 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.18D-11 BMatP= 3.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-06 0.265D-05 0.113D-03-0.953D-04-0.143D-02-0.113D-02
 Coeff-Com:  0.559D-02 0.802D-02-0.122D-01-0.140D-01 0.108D-01 0.320D-01
 Coeff-Com: -0.139D-02-0.129D+00-0.406D-01 0.419D+00-0.120D+00-0.472D+00
 Coeff-Com:  0.949D-01 0.122D+01
 Coeff:      0.216D-06 0.265D-05 0.113D-03-0.953D-04-0.143D-02-0.113D-02
 Coeff:      0.559D-02 0.802D-02-0.122D-01-0.140D-01 0.108D-01 0.320D-01
 Coeff:     -0.139D-02-0.129D+00-0.406D-01 0.419D+00-0.120D+00-0.472D+00
 Coeff:      0.949D-01 0.122D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=9.03D-07 MaxDP=1.33D-04 DE=-1.35D-09 OVMax= 3.29D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.00D+00  1.54D+00  1.60D+00
 E= -2747.57447935916     Delta-E=       -0.000000000282 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935916     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-11 BMatP= 9.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-05 0.223D-04-0.488D-04-0.246D-03-0.243D-03 0.806D-03
 Coeff-Com:  0.846D-03-0.216D-02-0.223D-02 0.338D-02 0.794D-02-0.539D-02
 Coeff-Com: -0.441D-01-0.615D-01 0.190D+00 0.716D-01-0.212D+00-0.248D+00
 Coeff-Com:  0.199D+00 0.110D+01
 Coeff:     -0.404D-05 0.223D-04-0.488D-04-0.246D-03-0.243D-03 0.806D-03
 Coeff:      0.846D-03-0.216D-02-0.223D-02 0.338D-02 0.794D-02-0.539D-02
 Coeff:     -0.441D-01-0.615D-01 0.190D+00 0.716D-01-0.212D+00-0.248D+00
 Coeff:      0.199D+00 0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.26D-07 MaxDP=4.64D-05 DE=-2.82D-10 OVMax= 1.08D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.27D-08    CP:  1.00D+00  1.59D+00  1.69D+00  1.38D+00
 E= -2747.57447935926     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 5.56D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935926     IErMin=20 ErrMin= 5.56D-08
 ErrMax= 5.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-12 BMatP= 2.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-04 0.917D-05 0.305D-03 0.254D-03-0.109D-02-0.193D-02
 Coeff-Com:  0.237D-02 0.317D-02-0.179D-02-0.701D-02-0.147D-02 0.272D-01
 Coeff-Com:  0.517D-02-0.863D-01 0.420D-01 0.100D+00-0.673D-01-0.325D+00
 Coeff-Com:  0.194D+00 0.112D+01
 Coeff:     -0.207D-04 0.917D-05 0.305D-03 0.254D-03-0.109D-02-0.193D-02
 Coeff:      0.237D-02 0.317D-02-0.179D-02-0.701D-02-0.147D-02 0.272D-01
 Coeff:      0.517D-02-0.863D-01 0.420D-01 0.100D+00-0.673D-01-0.325D+00
 Coeff:      0.194D+00 0.112D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.48D-05 DE=-1.07D-10 OVMax= 4.43D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.91D-08    CP:  1.00D+00  1.61D+00  1.65D+00  1.26D+00  1.21D+00
 E= -2747.57447935928     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 4.50D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935928     IErMin=20 ErrMin= 4.50D-08
 ErrMax= 4.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-12 BMatP= 9.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04 0.839D-04 0.322D-04-0.502D-03-0.525D-03 0.122D-02
 Coeff-Com:  0.111D-02-0.112D-02-0.308D-02 0.950D-04 0.128D-01 0.826D-02
 Coeff-Com: -0.448D-01 0.228D-02 0.563D-01 0.125D-01-0.138D+00-0.144D+00
 Coeff-Com:  0.423D+00 0.814D+00
 Coeff:      0.170D-04 0.839D-04 0.322D-04-0.502D-03-0.525D-03 0.122D-02
 Coeff:      0.111D-02-0.112D-02-0.308D-02 0.950D-04 0.128D-01 0.826D-02
 Coeff:     -0.448D-01 0.228D-02 0.563D-01 0.125D-01-0.138D+00-0.144D+00
 Coeff:      0.423D+00 0.814D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=6.14D-06 DE=-1.27D-11 OVMax= 1.45D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  1.61D+00  1.65D+00  1.13D+00  1.23D+00
                    CP:  1.50D+00
 E= -2747.57447935924     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.96D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57447935928     IErMin=20 ErrMin= 3.96D-08
 ErrMax= 3.96D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-12 BMatP= 4.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.148D-04 0.115D-03 0.151D-03-0.125D-03-0.155D-03
 Coeff-Com: -0.261D-03-0.129D-03 0.136D-02 0.360D-02 0.365D-02-0.142D-01
 Coeff-Com: -0.124D-01 0.146D-01 0.374D-01 0.335D-01-0.126D+00-0.253D+00
 Coeff-Com:  0.126D+00 0.119D+01
 Coeff:     -0.105D-04 0.148D-04 0.115D-03 0.151D-03-0.125D-03-0.155D-03
 Coeff:     -0.261D-03-0.129D-03 0.136D-02 0.360D-02 0.365D-02-0.142D-01
 Coeff:     -0.124D-01 0.146D-01 0.374D-01 0.335D-01-0.126D+00-0.253D+00
 Coeff:      0.126D+00 0.119D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.32D-08 MaxDP=8.90D-06 DE= 3.55D-11 OVMax= 1.74D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  1.62D+00  1.65D+00  9.48D-01  1.40D+00
                    CP:  1.96D+00  1.95D+00
 E= -2747.57447935931     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 3.33D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935931     IErMin=20 ErrMin= 3.33D-08
 ErrMax= 3.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-12 BMatP= 2.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-04-0.173D-03 0.423D-04 0.277D-03-0.190D-03 0.124D-03
 Coeff-Com:  0.100D-02-0.935D-03-0.807D-02-0.143D-01 0.454D-01 0.132D-01
 Coeff-Com: -0.545D-01-0.500D-01 0.761D-01 0.229D+00-0.151D+00-0.655D+00
 Coeff-Com: -0.817D+00 0.239D+01
 Coeff:     -0.507D-04-0.173D-03 0.423D-04 0.277D-03-0.190D-03 0.124D-03
 Coeff:      0.100D-02-0.935D-03-0.807D-02-0.143D-01 0.454D-01 0.132D-01
 Coeff:     -0.545D-01-0.500D-01 0.761D-01 0.229D+00-0.151D+00-0.655D+00
 Coeff:     -0.817D+00 0.239D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.50D-08 MaxDP=9.26D-06 DE=-6.64D-11 OVMax= 3.66D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.00D+00  1.63D+00  1.65D+00  8.17D-01  1.63D+00
                    CP:  2.46D+00  3.00D+00  2.44D+00
 E= -2747.57447935936     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 2.38D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57447935936     IErMin=20 ErrMin= 2.38D-08
 ErrMax= 2.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-12 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04-0.146D-03-0.319D-03 0.595D-04 0.762D-03 0.638D-03
 Coeff-Com: -0.197D-02-0.540D-02-0.121D-02 0.165D-01 0.828D-02-0.166D-01
 Coeff-Com: -0.357D-01-0.202D-01 0.159D+00 0.208D+00-0.344D+00-0.150D+01
 Coeff-Com:  0.900D+00 0.163D+01
 Coeff:      0.218D-04-0.146D-03-0.319D-03 0.595D-04 0.762D-03 0.638D-03
 Coeff:     -0.197D-02-0.540D-02-0.121D-02 0.165D-01 0.828D-02-0.166D-01
 Coeff:     -0.357D-01-0.202D-01 0.159D+00 0.208D+00-0.344D+00-0.150D+01
 Coeff:      0.900D+00 0.163D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.22D-08 MaxDP=1.18D-05 DE=-5.28D-11 OVMax= 4.84D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.79D-08    CP:  1.00D+00  1.63D+00  1.68D+00  6.62D-01  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2747.57447935933     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 9.74D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57447935936     IErMin=20 ErrMin= 9.74D-09
 ErrMax= 9.74D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03 0.168D-04 0.173D-03 0.811D-04-0.383D-03-0.592D-03
 Coeff-Com:  0.117D-02 0.263D-02-0.679D-02 0.275D-02 0.906D-02-0.741D-02
 Coeff-Com: -0.410D-01 0.157D-01 0.176D+00 0.629D-01-0.443D+00-0.396D+00
 Coeff-Com:  0.653D+00 0.973D+00
 Coeff:     -0.104D-03 0.168D-04 0.173D-03 0.811D-04-0.383D-03-0.592D-03
 Coeff:      0.117D-02 0.263D-02-0.679D-02 0.275D-02 0.906D-02-0.741D-02
 Coeff:     -0.410D-01 0.157D-01 0.176D+00 0.629D-01-0.443D+00-0.396D+00
 Coeff:      0.653D+00 0.973D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=3.79D-06 DE= 3.27D-11 OVMax= 2.20D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.64D+00  1.68D+00  6.58D-01  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2747.57447935933     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.30D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57447935936     IErMin=20 ErrMin= 4.30D-09
 ErrMax= 4.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.11D-14 BMatP= 2.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-04 0.309D-04-0.185D-03-0.287D-03 0.525D-03 0.222D-02
 Coeff-Com:  0.174D-02-0.984D-02-0.231D-02 0.117D-01 0.119D-01-0.110D-01
 Coeff-Com: -0.588D-01-0.348D-02 0.164D+00 0.349D+00-0.519D+00-0.258D+00
 Coeff-Com:  0.422D+00 0.899D+00
 Coeff:      0.838D-04 0.309D-04-0.185D-03-0.287D-03 0.525D-03 0.222D-02
 Coeff:      0.174D-02-0.984D-02-0.231D-02 0.117D-01 0.119D-01-0.110D-01
 Coeff:     -0.588D-01-0.348D-02 0.164D+00 0.349D+00-0.519D+00-0.258D+00
 Coeff:      0.422D+00 0.899D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.31D-06 DE=-2.73D-12 OVMax= 7.70D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  4.58D-09    CP:  1.00D+00  1.64D+00  1.68D+00  6.48D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.52D+00
 E= -2747.57447935925     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 1.92D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57447935936     IErMin=20 ErrMin= 1.92D-09
 ErrMax= 1.92D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-14 BMatP= 8.11D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04-0.571D-05 0.590D-04 0.112D-03-0.259D-03-0.111D-02
 Coeff-Com:  0.150D-02 0.754D-03-0.147D-02-0.122D-02 0.384D-02 0.185D-02
 Coeff-Com: -0.178D-01-0.984D-03 0.520D-01 0.320D-01-0.101D+00-0.726D-01
 Coeff-Com:  0.788D-01 0.103D+01
 Coeff:     -0.142D-04-0.571D-05 0.590D-04 0.112D-03-0.259D-03-0.111D-02
 Coeff:      0.150D-02 0.754D-03-0.147D-02-0.122D-02 0.384D-02 0.185D-02
 Coeff:     -0.178D-01-0.984D-03 0.520D-01 0.320D-01-0.101D+00-0.726D-01
 Coeff:      0.788D-01 0.103D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.57D-09 MaxDP=4.40D-07 DE= 8.19D-11 OVMax= 1.23D-07

 Error on total polarization charges =  0.01500
 SCF Done:  E(UBHandHLYP) =  -2747.57447936     A.U. after   32 cycles
            NFock= 32  Conv=0.36D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739129495362D+03 PE=-9.635201838589D+03 EE= 2.584277073377D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jul 14 22:15:51 2021, MaxMem=  4294967296 cpu:      4550.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12850846D+03


 **** Warning!!: The largest beta MO coefficient is  0.12943872D+03

 Leave Link  801 at Wed Jul 14 22:15:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 22:15:53 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 22:15:53 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 22:20:20 2021, MaxMem=  4294967296 cpu:      4221.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.27D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.67D+00 6.11D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-01 1.35D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-03 6.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-05 6.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-07 5.08D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-09 3.83D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-11 5.78D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-13 3.06D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-15 4.48D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.82D-15 4.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 22:37:52 2021, MaxMem=  4294967296 cpu:     16824.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Wed Jul 14 22:38:01 2021, MaxMem=  4294967296 cpu:       141.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 22:38:01 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 22:41:32 2021, MaxMem=  4294967296 cpu:      3379.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.03865636D-01 5.65734349D+00-4.36410485D+00
 Polarizability= 1.69617216D+02-6.83829991D-02 1.57384927D+02
                -2.62010539D+00-3.29677292D+00 1.42655246D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001339992   -0.000013808   -0.001267138
      2        6          -0.003731086   -0.000610390   -0.001781221
      3        1           0.000769763   -0.001378818    0.000892042
      4        1          -0.000378835   -0.000458537    0.000374179
      5        1          -0.001042066   -0.000016049   -0.002710936
      6        6           0.002768699    0.002017378    0.001571674
      7        8           0.000342413    0.000388979    0.003205986
      8        8          -0.000386117   -0.002914346   -0.000083878
      9        1           0.001685785    0.000666464    0.000481070
     10        7          -0.000574498    0.001055104   -0.008020245
     11        1           0.001356394   -0.000029374    0.000623340
     12        1          -0.000842385    0.001256398   -0.000315726
     13        1           0.001836341    0.000168629   -0.001408156
     14        1          -0.003319750   -0.001430578    0.000562681
     15        6           0.004353754    0.005064696   -0.000687761
     16        1           0.000440017    0.000629382    0.001712115
     17        1           0.000162419    0.000062618   -0.001136425
     18        6          -0.000857344   -0.000603738   -0.002401392
     19        1          -0.002067624   -0.001871412   -0.003022929
     20        8           0.002145297    0.001387013    0.000142011
     21        6           0.000525862   -0.000690552    0.001478033
     22        7          -0.004227724   -0.003355693    0.000774900
     23        1           0.002940618    0.002203641    0.005408216
     24        8          -0.001244656   -0.000713648   -0.000492155
     25        1          -0.000786597   -0.001898365    0.000335235
     26        1           0.001619696    0.002138659    0.001103090
     27       29           0.001783917    0.000406575    0.005367717
     28       17          -0.001932300   -0.001460225   -0.000704326
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008020245 RMS     0.002094223
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 22:41:32 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.043322593 RMS     0.005612808
 Search for a local minimum.
 Step number  13 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56128D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.67926.
 Iteration  1 RMS(Cart)=  0.21064323 RMS(Int)=  0.02204255
 Iteration  2 RMS(Cart)=  0.14447429 RMS(Int)=  0.00476945
 Iteration  3 RMS(Cart)=  0.00801895 RMS(Int)=  0.00009491
 Iteration  4 RMS(Cart)=  0.00001999 RMS(Int)=  0.00009439
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009439
 ITry= 1 IFail=0 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89200  -0.00344   0.00153   0.00000   0.00153   2.89353
    R2        2.04581   0.00117  -0.00051   0.00000  -0.00051   2.04530
    R3        2.04817   0.00033  -0.00157   0.00000  -0.00157   2.04660
    R4        2.04802   0.00177   0.00219   0.00000   0.00219   2.05021
    R5        2.86684  -0.00935  -0.00763   0.00000  -0.00763   2.85920
    R6        2.77087   0.00274   0.00276   0.00000   0.00276   2.77363
    R7        2.05494   0.00045  -0.00206   0.00000  -0.00206   2.05288
    R8        2.30693  -0.01071  -0.00131   0.00000  -0.00131   2.30561
    R9        2.45954   0.00224   0.00020   0.00000   0.00020   2.45974
   R10        3.73185  -0.00077   0.00757   0.00000   0.00757   3.73943
   R11        1.81400   0.00082   0.00033   0.00000   0.00033   1.81433
   R12        1.91037  -0.00051   0.00090   0.00000   0.00090   1.91127
   R13        1.90857  -0.00128  -0.00116   0.00000  -0.00116   1.90741
   R14        2.06180  -0.00164  -0.00097   0.00000  -0.00097   2.06083
   R15        2.88530  -0.00044  -0.00015   0.00000  -0.00015   2.88515
   R16        3.84795   0.00164   0.00401   0.00000   0.00400   3.85195
   R17        2.87332   0.00047   0.00093   0.00000   0.00095   2.87428
   R18        2.76959   0.00095  -0.00840   0.00000  -0.00837   2.76122
   R19        2.04824   0.00034  -0.00011   0.00000  -0.00011   2.04813
   R20        2.04993  -0.00015  -0.00059   0.00000  -0.00059   2.04934
   R21        2.05479  -0.00024  -0.00045   0.00000  -0.00045   2.05434
   R22        1.90744   0.00076  -0.00098   0.00000  -0.00102   1.90642
   R23        3.00574   0.00233  -0.00398   0.00000  -0.00397   3.00177
   R24        2.29482   0.00128  -0.00238   0.00000  -0.00234   2.29248
   R25        4.12219   0.00127   0.05223   0.00000   0.05224   4.17443
   R26        2.46742   0.00058   0.00285   0.00000   0.00285   2.47027
   R27        1.90580   0.00067   0.00045   0.00000   0.00044   1.90625
   R28        3.80466  -0.00111   0.00244   0.00000   0.00240   3.80706
   R29        1.81206   0.00103   0.00067   0.00000   0.00067   1.81272
   R30        4.36628   0.00240  -0.05326   0.00000  -0.05326   4.31302
    A1        1.94996  -0.00069   0.00305   0.00000   0.00307   1.95303
    A2        1.90284  -0.00017   0.00590   0.00000   0.00590   1.90874
    A3        1.94746  -0.00280  -0.01755   0.00000  -0.01755   1.92991
    A4        1.88643   0.00035   0.00276   0.00000   0.00278   1.88921
    A5        1.88276   0.00186   0.00235   0.00000   0.00236   1.88512
    A6        1.89259   0.00161   0.00395   0.00000   0.00394   1.89653
    A7        1.94766   0.00164  -0.03291   0.00000  -0.03292   1.91474
    A8        1.95565   0.00047  -0.01263   0.00000  -0.01259   1.94306
    A9        1.90180  -0.00143   0.01671   0.00000   0.01662   1.91842
   A10        1.86740  -0.00760   0.01141   0.00000   0.01164   1.87904
   A11        1.86952   0.00300   0.01805   0.00000   0.01800   1.88753
   A12        1.91977   0.00410   0.00003   0.00000   0.00007   1.91984
   A13        2.14713  -0.03651  -0.00522   0.00000  -0.00512   2.14201
   A14        2.07107   0.01910   0.00129   0.00000   0.00140   2.07246
   A15        2.06463   0.01738   0.00200   0.00000   0.00210   2.06673
   A16        2.07232  -0.04332  -0.00110   0.00000  -0.00110   2.07122
   A17        1.97673   0.00176   0.00266   0.00000   0.00266   1.97939
   A18        1.91247   0.00277  -0.00200   0.00000  -0.00195   1.91052
   A19        1.94379  -0.00170  -0.02301   0.00000  -0.02296   1.92083
   A20        1.85289   0.00008  -0.00989   0.00000  -0.00978   1.84312
   A21        1.89006   0.00160   0.00489   0.00000   0.00493   1.89498
   A22        2.37066  -0.00084  -0.01223   0.00000  -0.01216   2.35850
   A23        1.80278  -0.00062  -0.00027   0.00000  -0.00031   1.80247
   A24        1.88392  -0.00079  -0.00950   0.00000  -0.00950   1.87443
   A25        1.73324  -0.00156  -0.00671   0.00000  -0.00676   1.72649
   A26        2.02932   0.00013  -0.00671   0.00000  -0.00671   2.02260
   A27        2.01461  -0.00125  -0.00224   0.00000  -0.00227   2.01234
   A28        1.64189   0.00132   0.02071   0.00000   0.02072   1.66261
   A29        1.82743   0.00087   0.01339   0.00000   0.01342   1.84085
   A30        1.91741  -0.00044  -0.00061   0.00000  -0.00060   1.91680
   A31        1.92580   0.00103   0.00690   0.00000   0.00689   1.93269
   A32        1.97820  -0.00176  -0.00743   0.00000  -0.00743   1.97077
   A33        1.87813  -0.00027  -0.00395   0.00000  -0.00395   1.87418
   A34        1.86061   0.00097   0.00255   0.00000   0.00255   1.86317
   A35        1.90008   0.00053   0.00247   0.00000   0.00247   1.90255
   A36        1.18727  -0.00088  -0.00612   0.00000  -0.00613   1.18115
   A37        1.95689  -0.00165  -0.01657   0.00000  -0.01646   1.94043
   A38        2.08546   0.00085   0.01083   0.00000   0.01092   2.09637
   A39        2.10547  -0.00117  -0.01254   0.00000  -0.01258   2.09289
   A40        2.09128   0.00030   0.00169   0.00000   0.00165   2.09292
   A41        1.94744  -0.00133  -0.00674   0.00000  -0.00677   1.94067
   A42        1.92378  -0.00041   0.00373   0.00000   0.00387   1.92765
   A43        1.82254  -0.00014  -0.00332   0.00000  -0.00342   1.81912
   A44        2.03516   0.00083   0.00070   0.00000   0.00067   2.03583
   A45        1.97369   0.00156  -0.00151   0.00000  -0.00151   1.97218
   A46        1.51316   0.00633   0.04176   0.00000   0.04185   1.55501
   A47        1.70627   0.00109  -0.03099   0.00000  -0.03034   1.67593
   A48        1.33135   0.00152  -0.00125   0.00000  -0.00124   1.33011
   A49        1.83044   0.00223   0.07608   0.00000   0.07602   1.90646
   A50        1.70331   0.00000  -0.02056   0.00000  -0.02048   1.68282
   A51        2.84451   0.00785   0.04051   0.00000   0.04061   2.88512
   A52        3.34251   0.00259  -0.05845   0.00000  -0.05878   3.28373
    D1       -0.90152  -0.00430  -0.00059   0.00000  -0.00067  -0.90219
    D2       -2.99527   0.00397   0.01492   0.00000   0.01500  -2.98028
    D3        1.15935  -0.00053   0.01182   0.00000   0.01182   1.17117
    D4       -2.98538  -0.00420  -0.00987   0.00000  -0.00995  -2.99533
    D5        1.20405   0.00407   0.00563   0.00000   0.00572   1.20977
    D6       -0.92451  -0.00043   0.00253   0.00000   0.00254  -0.92197
    D7        1.20785  -0.00435  -0.00765   0.00000  -0.00773   1.20012
    D8       -0.88590   0.00391   0.00786   0.00000   0.00794  -0.87797
    D9       -3.01446  -0.00058   0.00476   0.00000   0.00476  -3.00971
   D10       -1.90418   0.00022   0.07026   0.00000   0.07027  -1.83390
   D11        1.20819  -0.00034   0.03081   0.00000   0.03081   1.23900
   D12        0.24080  -0.00327   0.04230   0.00000   0.04236   0.28316
   D13       -2.93001  -0.00383   0.00285   0.00000   0.00289  -2.92712
   D14        2.29888  -0.00085   0.05813   0.00000   0.05808   2.35697
   D15       -0.87193  -0.00141   0.01868   0.00000   0.01861  -0.85332
   D16       -2.57690  -0.00119  -0.00635   0.00000  -0.00629  -2.58319
   D17       -0.53213  -0.00039  -0.03276   0.00000  -0.03276  -0.56489
   D18        1.56628   0.00162   0.03444   0.00000   0.03444   1.60072
   D19       -2.67214   0.00242   0.00802   0.00000   0.00797  -2.66417
   D20       -0.45865   0.00015   0.00636   0.00000   0.00638  -0.45226
   D21        1.58612   0.00095  -0.02005   0.00000  -0.02009   1.56603
   D22        0.07610  -0.00833  -0.09585   0.00000  -0.09586  -0.01976
   D23       -3.03637  -0.00780  -0.05651   0.00000  -0.05650  -3.09287
   D24        0.14873  -0.00040   0.01768   0.00000   0.01765   0.16638
   D25       -3.02069  -0.00186  -0.02025   0.00000  -0.02022  -3.04091
   D26        2.21176  -0.00477  -0.36876   0.00000  -0.36901   1.84274
   D27       -2.24622  -0.00175  -0.28780   0.00000  -0.28754  -2.53376
   D28       -1.59203   0.00119   0.02586   0.00000   0.02584  -1.56619
   D29        0.47593   0.00122   0.02485   0.00000   0.02483   0.50076
   D30        2.61193   0.00142   0.02787   0.00000   0.02785   2.63979
   D31        0.93964   0.00005   0.00839   0.00000   0.00840   0.94805
   D32        3.00760   0.00007   0.00738   0.00000   0.00739   3.01499
   D33       -1.13958   0.00027   0.01040   0.00000   0.01042  -1.12916
   D34        2.67232   0.00076   0.02682   0.00000   0.02683   2.69915
   D35       -1.54291   0.00079   0.02581   0.00000   0.02582  -1.51709
   D36        0.59309   0.00099   0.02883   0.00000   0.02884   0.62194
   D37        0.52141   0.00053   0.01573   0.00000   0.01572   0.53713
   D38        2.58937   0.00056   0.01472   0.00000   0.01471   2.60408
   D39       -1.55781   0.00076   0.01774   0.00000   0.01774  -1.54008
   D40        0.62264  -0.00067  -0.02104   0.00000  -0.02112   0.60152
   D41       -1.62348  -0.00037  -0.00790   0.00000  -0.00785  -1.63133
   D42        2.60941  -0.00054  -0.00442   0.00000  -0.00439   2.60502
   D43        1.44979  -0.00028   0.03061   0.00000   0.03053   1.48032
   D44       -1.64420   0.00018   0.03094   0.00000   0.03091  -1.61330
   D45       -2.76621   0.00135   0.03289   0.00000   0.03282  -2.73339
   D46        0.42299   0.00181   0.03322   0.00000   0.03319   0.45618
   D47       -0.97772   0.00030   0.03473   0.00000   0.03466  -0.94307
   D48        2.21147   0.00076   0.03506   0.00000   0.03503   2.24650
   D49       -0.52080   0.00051   0.03623   0.00000   0.03615  -0.48465
   D50        2.66840   0.00097   0.03656   0.00000   0.03652   2.70491
   D51        1.14686  -0.00119  -0.01766   0.00000  -0.01765   1.12921
   D52       -1.14340  -0.00086  -0.01613   0.00000  -0.01617  -1.15957
   D53       -0.96989  -0.00183  -0.01540   0.00000  -0.01540  -0.98529
   D54        3.02304  -0.00150  -0.01388   0.00000  -0.01392   3.00911
   D55        3.05905  -0.00181  -0.01598   0.00000  -0.01597   3.04308
   D56        0.76880  -0.00149  -0.01446   0.00000  -0.01449   0.75431
   D57        0.03586   0.00038  -0.03614   0.00000  -0.03621  -0.00035
   D58        3.13025  -0.00012  -0.03687   0.00000  -0.03698   3.09327
   D59       -2.61589   0.00178  -0.04089   0.00000  -0.04118  -2.65707
   D60        0.32479  -0.00082   0.01755   0.00000   0.01760   0.34239
   D61        1.97153  -0.00094  -0.02255   0.00000  -0.02205   1.94948
   D62       -0.19509   0.00193   0.02955   0.00000   0.02953  -0.16555
   D63        2.99426   0.00238   0.02963   0.00000   0.02965   3.02391
   D64       -0.60674   0.00128   0.00250   0.00000   0.00251  -0.60423
   D65       -2.41380  -0.00114  -0.08041   0.00000  -0.08031  -2.49412
   D66        1.44097   0.00124   0.01352   0.00000   0.01351   1.45448
   D67       -0.36609  -0.00119  -0.06939   0.00000  -0.06931  -0.43541
   D68       -2.85002   0.00283   0.00796   0.00000   0.00791  -2.84211
   D69        1.62610   0.00040  -0.07495   0.00000  -0.07491   1.55119
         Item               Value     Threshold  Converged?
 Maximum Force            0.043323     0.000450     NO 
 RMS     Force            0.005613     0.000300     NO 
 Maximum Displacement     1.277898     0.001800     NO 
 RMS     Displacement     0.349301     0.001200     NO 
 Predicted change in Energy=-1.783344D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 22:41:33 2021, MaxMem=  4294967296 cpu:        15.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.094379    2.226003    1.464644
      2          6           0       -4.073414    1.058164    1.315672
      3          1           0       -2.077635    1.884455    1.609585
      4          1           0       -3.376668    2.824038    2.322309
      5          1           0       -3.114124    2.855195    0.581019
      6          6           0       -3.572574    0.104941    0.252766
      7          8           0       -4.066688    0.040091   -0.860894
      8          8           0       -2.524969   -0.623853    0.508971
      9          1           0       -2.248537   -0.584859    1.427590
     10          7           0       -5.402743    1.525091    0.904410
     11          1           0       -4.144549    0.513053    2.252649
     12          1           0       -6.109807    0.919044    1.298994
     13          1           0       -5.583057    2.440015    1.290677
     14          1           0       -5.591965    4.213731   -0.798771
     15          6           0       -5.940295    4.010373   -1.811984
     16          1           0       -7.710499    5.201466   -2.087145
     17          1           0       -6.257279    6.149156   -1.879642
     18          6           0       -6.657295    5.251414   -2.338020
     19          1           0       -7.105808    2.580558   -2.679242
     20          8           0       -4.269747    2.472105   -2.504523
     21          6           0       -4.667706    3.617333   -2.546478
     22          7           0       -6.751112    2.795928   -1.759703
     23          1           0       -7.582833    2.936297   -1.206444
     24          8           0       -3.973066    4.526126   -3.179223
     25          1           0       -6.596986    5.348802   -3.419078
     26          1           0       -4.425697    5.369783   -3.238668
     27         29           0       -5.607953    1.206390   -1.285134
     28         17           0       -6.672565   -0.287928   -2.642615
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531192   0.000000
     3  H    1.082327   2.179972   0.000000
     4  H    1.083016   2.148741   1.754503   0.000000
     5  H    1.084927   2.165473   1.753452   1.761247   0.000000
     6  C    2.489221   1.513025   2.691184   3.422701   2.807459
     7  O    3.336423   2.402905   3.668961   4.284772   3.303225
     8  O    3.059284   2.424382   2.775441   3.987674   3.529316
     9  H    2.935603   2.458094   2.481903   3.700512   3.646902
    10  N    2.476627   1.467744   3.418004   2.793327   2.666746
    11  H    2.158241   1.086339   2.562500   2.436215   3.056428
    12  H    3.290651   2.041208   4.157751   3.485143   3.638445
    13  H    2.503914   2.046744   3.563472   2.465744   2.602234
    14  H    3.913061   4.090779   4.855535   4.071846   3.144700
    15  C    4.692494   4.688605   5.580932   5.007190   3.879193
    16  H    6.540425   6.478773   7.509829   6.624013   5.809540
    17  H    6.048084   6.395115   6.916054   6.083644   5.175370
    18  C    6.025590   6.132638   6.920497   6.194622   5.178486
    19  H    5.778327   5.241415   6.645383   6.243499   5.161228
    20  O    4.146847   4.078194   4.698571   4.921357   3.317046
    21  C    4.527721   4.671052   5.194631   5.099135   3.574312
    22  N    4.908454   4.432585   5.833032   5.296270   4.325525
    23  H    5.271191   4.712162   6.272447   5.491496   4.813623
    24  O    5.256250   5.678108   5.788244   5.789616   4.203477
    25  H    6.772804   6.869924   7.596952   7.050419   5.860818
    26  H    5.811790   6.281415   6.416109   6.205300   4.757456
    27  Cu   3.862505   3.023404   4.615443   4.539721   3.524240
    28  Cl   5.999403   4.922964   6.626751   6.722926   5.738775
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220079   0.000000
     8  O    1.301636   2.166622   0.000000
     9  H    1.899766   2.988879   0.960102   0.000000
    10  N    2.406447   2.665814   3.613297   3.830747   0.000000
    11  H    2.119727   3.150223   2.637425   2.341153   2.103573
    12  H    2.862676   3.100324   3.981926   4.145802   1.011400
    13  H    3.251442   3.562059   4.398893   4.504180   1.009357
    14  H    4.697428   4.444052   5.875277   6.257928   3.188325
    15  C    5.012155   4.492005   6.207039   6.726075   3.720804
    16  H    6.969375   6.435902   8.219726   8.698733   5.271705
    17  H    6.948910   6.569415   8.093780   8.506161   5.464719
    18  C    6.535585   6.004251   7.726593   8.226728   5.096345
    19  H    5.216234   4.358510   6.435607   7.104859   4.105728
    20  O    3.700292   2.942353   4.659437   5.375113   3.715015
    21  C    4.622984   3.999884   5.649314   6.269291   4.101997
    22  N    4.625424   3.950775   5.890846   6.470065   3.245092
    23  H    5.121333   4.568445   6.418669   6.913132   3.346640
    24  O    5.611223   5.050537   6.497850   7.093582   5.265572
    25  H    7.080084   6.413199   8.226998   8.809514   5.894025
    26  H    6.374676   5.847077   7.319921   7.872214   5.735971
    27  Cu   2.778686   1.978820   4.009163   4.674732   2.222113
    28  Cl   4.259991   3.173755   5.219951   6.018867   4.181013
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.221830   0.000000
    13  H    2.589957   1.609623   0.000000
    14  H    5.010109   3.940017   2.740792   0.000000
    15  C    5.654838   4.388990   3.495733   1.090545   0.000000
    16  H    7.316490   5.689225   4.853999   2.669029   2.151288
    17  H    7.301035   6.122054   4.925771   2.314475   2.163203
    18  C    7.059759   5.683048   4.714381   2.140327   1.526757
    19  H    6.112870   4.424817   4.254266   2.914643   2.038365
    20  O    5.146285   4.501617   4.016137   2.773286   2.374155
    21  C    5.739500   4.914068   4.116758   2.065048   1.521001
    22  N    5.301382   3.645488   3.285702   2.068133   1.461176
    23  H    5.446029   3.537843   3.237439   2.400331   2.053838
    24  O    6.755694   6.134422   5.188828   2.895683   2.450578
    25  H    7.846490   6.490015   5.627689   3.027286   2.192119
    26  H    7.336309   6.575384   5.517063   2.941043   2.485443
    27  Cu   3.890781   2.648045   2.856090   3.046458   2.872342
    28  Cl   5.567409   4.160499   4.909122   4.983210   4.438644
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.747290   0.000000
    18  C    1.083823   1.084465   0.000000
    19  H    2.754159   3.754232   2.729665   0.000000
    20  O    4.411620   4.226283   3.667788   2.843507   0.000000
    21  C    3.461077   3.062931   2.583049   2.652710   1.213128
    22  N    2.610413   3.391519   2.524414   1.008834   2.610898
    23  H    2.433706   3.540163   2.738038   1.588470   3.588457
    24  O    3.951851   3.088813   2.904953   3.721463   2.182257
    25  H    1.742317   1.768002   1.087110   2.910229   3.811540
    26  H    3.484861   2.410200   2.409400   3.908418   2.993297
    27  Cu   4.585254   5.020558   4.309514   2.464842   2.209013
    28  Cl   5.614205   6.495432   5.547731   2.901250   3.662019
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.373668   0.000000
    23  H    3.279857   1.008741   0.000000
    24  O    1.307210   3.567375   4.410196   0.000000
    25  H    2.735240   3.048680   3.418746   2.760304   0.000000
    26  H    1.899678   3.770891   4.474292   0.959252   2.178872
    27  Cu   2.878836   2.014611   2.626580   4.157052   4.763558
    28  Cl   4.390872   3.208717   3.645106   5.545301   5.690460
                   26         27         28
    26  H    0.000000
    27  Cu   4.748459   0.000000
    28  Cl   6.116648   2.282354   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.36D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.010124    2.590077   -0.421904
      2          6           0       -2.346942    1.158737   -0.848952
      3          1           0       -2.746924    2.991312    0.261885
      4          1           0       -1.977000    3.227455   -1.296876
      5          1           0       -1.043259    2.623952    0.069105
      6          6           0       -2.598217    0.306657    0.375819
      7          8           0       -1.792326   -0.512254    0.786329
      8          8           0       -3.684716    0.505461    1.064480
      9          1           0       -4.306510    1.096785    0.633777
     10          7           0       -1.239627    0.549810   -1.595499
     11          1           0       -3.249091    1.155693   -1.454139
     12          1           0       -1.609721   -0.095779   -2.280463
     13          1           0       -0.749484    1.255760   -2.124834
     14          1           0        1.722402    1.556023   -0.979601
     15          6           0        2.313143    0.767768   -0.511661
     16          1           0        4.028427    0.473823   -1.776350
     17          1           0        3.984153    2.045941   -1.015096
     18          6           0        3.783427    0.992076   -0.856534
     19          1           0        2.287821   -1.270154   -0.545810
     20          8           0        0.960147    0.334140    1.390438
     21          6           0        1.950738    0.887078    0.960708
     22          7           0        1.757718   -0.511558   -0.947396
     23          1           0        1.869885   -0.638031   -1.941872
     24          8           0        2.677885    1.630384    1.752889
     25          1           0        4.459586    0.613662   -0.094026
     26          1           0        3.488935    1.934959    1.341067
     27         29           0       -0.100066   -0.760332   -0.208880
     28         17           0        0.075058   -3.003866    0.171946
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6314144      0.3940078      0.3076651
 Leave Link  202 at Wed Jul 14 22:41:33 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.9725914607 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    295.578 Ang**2
 GePol: Cavity volume                                =    306.709 Ang**3
 Leave Link  301 at Wed Jul 14 22:41:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 22:41:35 2021, MaxMem=  4294967296 cpu:        16.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 22:41:35 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999826   -0.005387   -0.016001   -0.007898 Ang=  -2.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999339   -0.001063    0.034910    0.010129 Ang=  -4.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.21D-01
 Max alpha theta= 14.891 degrees.
 Max  beta theta= 17.659 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Wed Jul 14 22:41:40 2021, MaxMem=  4294967296 cpu:        65.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2184.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.72D-15 for   1701    201.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2184.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.61D-09 for   1732   1699.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.55D-15 for    338.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.63D-15 for   1585    241.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    140.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.35D-16 for   2179   1989.
 E= -2747.57326361990    
 DIIS: error= 2.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57326361990     IErMin= 1 ErrMin= 2.18D-02
 ErrMax= 2.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-01 BMatP= 6.03D-01
 IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.625 Goal=   None    Shift=    0.000
 Gap=   110.288 Goal=   None    Shift=    0.000
 GapD=  102.625 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.84D-03 MaxDP=5.75D-01              OVMax= 1.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.57D-03    CP:  1.02D+00
 E= -2747.57543367331     Delta-E=       -0.002170053415 Rises=F Damp=T
 DIIS: error= 1.09D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.57543367331     IErMin= 2 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-01 BMatP= 6.03D-01
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com: -0.995D+00 0.200D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.887D+00 0.189D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.14D-03 MaxDP=3.04D-01 DE=-2.17D-03 OVMax= 4.44D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.41D-04    CP:  1.03D+00  2.17D+00
 E= -2747.57758852951     Delta-E=       -0.002154856196 Rises=F Damp=F
 DIIS: error= 5.16D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57758852951     IErMin= 3 ErrMin= 5.16D-04
 ErrMax= 5.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.51D-01
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03
 Coeff-Com: -0.485D+00 0.969D+00 0.516D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.483D+00 0.964D+00 0.519D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=1.53D-02 DE=-2.15D-03 OVMax= 2.33D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.92D-05    CP:  1.04D+00  2.18D+00  7.15D-01
 E= -2747.57778963661     Delta-E=       -0.000201107098 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57778963661     IErMin= 4 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.09D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.214D+00 0.154D+00 0.739D+00
 Coeff:     -0.107D+00 0.214D+00 0.154D+00 0.739D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.25D-05 MaxDP=5.45D-03 DE=-2.01D-04 OVMax= 5.05D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.47D-05    CP:  1.04D+00  2.18D+00  7.13D-01  1.05D+00
 E= -2747.57779227439     Delta-E=       -0.000002637777 Rises=F Damp=F
 DIIS: error= 2.41D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57779227439     IErMin= 5 ErrMin= 2.41D-05
 ErrMax= 2.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 1.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-01-0.778D-01-0.204D-01 0.338D+00 0.721D+00
 Coeff:      0.389D-01-0.778D-01-0.204D-01 0.338D+00 0.721D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=3.41D-03 DE=-2.64D-06 OVMax= 2.80D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  1.04D+00  2.19D+00  7.12D-01  1.15D+00  1.20D+00
 E= -2747.57779329373     Delta-E=       -0.000001019347 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57779329373     IErMin= 6 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 3.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-01-0.502D-01-0.188D-01 0.109D+00 0.336D+00 0.599D+00
 Coeff:      0.251D-01-0.502D-01-0.188D-01 0.109D+00 0.336D+00 0.599D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.46D-06 MaxDP=1.05D-03 DE=-1.02D-06 OVMax= 1.64D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.39D-06    CP:  1.04D+00  2.19D+00  7.15D-01  1.16D+00  1.32D+00
                    CP:  9.75D-01
 E= -2747.57779356805     Delta-E=       -0.000000274315 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57779356805     IErMin= 7 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 4.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-02 0.170D-01 0.472D-02-0.768D-01-0.164D+00-0.126D-01
 Coeff-Com:  0.124D+01
 Coeff:     -0.852D-02 0.170D-01 0.472D-02-0.768D-01-0.164D+00-0.126D-01
 Coeff:      0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.29D-03 DE=-2.74D-07 OVMax= 3.16D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  1.04D+00  2.19D+00  7.06D-01  1.18D+00  1.51D+00
                    CP:  1.43D+00  1.65D+00
 E= -2747.57779396128     Delta-E=       -0.000000393235 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57779396128     IErMin= 8 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.285D-01 0.102D-01-0.720D-01-0.206D+00-0.271D+00
 Coeff-Com:  0.462D+00 0.106D+01
 Coeff:     -0.143D-01 0.285D-01 0.102D-01-0.720D-01-0.206D+00-0.271D+00
 Coeff:      0.462D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=2.09D-03 DE=-3.93D-07 OVMax= 3.48D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.75D-06    CP:  1.04D+00  2.19D+00  6.99D-01  1.18D+00  1.72D+00
                    CP:  1.61D+00  2.93D+00  1.51D+00
 E= -2747.57779433106     Delta-E=       -0.000000369772 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57779433106     IErMin= 9 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-03-0.192D-02 0.852D-03 0.487D-01 0.606D-01-0.193D+00
 Coeff-Com: -0.141D+01 0.693D+00 0.181D+01
 Coeff:      0.955D-03-0.192D-02 0.852D-03 0.487D-01 0.606D-01-0.193D+00
 Coeff:     -0.141D+01 0.693D+00 0.181D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=3.73D-03 DE=-3.70D-07 OVMax= 8.33D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.00D-05    CP:  1.04D+00  2.18D+00  6.70D-01  1.19D+00  2.23D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  2.58D+00
 E= -2747.57779498453     Delta-E=       -0.000000653473 Rises=F Damp=F
 DIIS: error= 6.39D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57779498453     IErMin=10 ErrMin= 6.39D-06
 ErrMax= 6.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-01-0.244D-01-0.761D-02 0.926D-01 0.210D+00 0.106D+00
 Coeff-Com: -0.120D+01-0.639D+00 0.130D+01 0.115D+01
 Coeff:      0.122D-01-0.244D-01-0.761D-02 0.926D-01 0.210D+00 0.106D+00
 Coeff:     -0.120D+01-0.639D+00 0.130D+01 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=3.70D-03 DE=-6.53D-07 OVMax= 7.77D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.54D-06    CP:  1.04D+00  2.18D+00  6.54D-01  1.19D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.57779529588     Delta-E=       -0.000000311348 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57779529588     IErMin=11 ErrMin= 2.15D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-02-0.105D-01-0.389D-02 0.223D-01 0.692D-01 0.106D+00
 Coeff-Com:  0.216D-01-0.640D+00 0.764D-01 0.370D+00 0.984D+00
 Coeff:      0.524D-02-0.105D-01-0.389D-02 0.223D-01 0.692D-01 0.106D+00
 Coeff:      0.216D-01-0.640D+00 0.764D-01 0.370D+00 0.984D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.54D-06 MaxDP=1.52D-03 DE=-3.11D-07 OVMax= 3.19D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  1.04D+00  2.18D+00  6.47D-01  1.19D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.47D+00
 E= -2747.57779533941     Delta-E=       -0.000000043535 Rises=F Damp=F
 DIIS: error= 8.03D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57779533941     IErMin=12 ErrMin= 8.03D-07
 ErrMax= 8.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-02 0.331D-02 0.100D-02-0.156D-01-0.321D-01-0.905D-02
 Coeff-Com:  0.273D+00-0.369D-01-0.184D+00-0.220D+00 0.199D+00 0.102D+01
 Coeff:     -0.165D-02 0.331D-02 0.100D-02-0.156D-01-0.321D-01-0.905D-02
 Coeff:      0.273D+00-0.369D-01-0.184D+00-0.220D+00 0.199D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=6.10D-04 DE=-4.35D-08 OVMax= 7.02D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.25D-07    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.62D+00  1.05D+00
 E= -2747.57779534242     Delta-E=       -0.000000003010 Rises=F Damp=F
 DIIS: error= 2.46D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57779534242     IErMin=13 ErrMin= 2.46D-07
 ErrMax= 2.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02 0.267D-02 0.963D-03-0.821D-02-0.202D-01-0.211D-01
 Coeff-Com:  0.798D-01 0.809D-01-0.524D-01-0.134D+00-0.987D-01 0.322D+00
 Coeff-Com:  0.849D+00
 Coeff:     -0.134D-02 0.267D-02 0.963D-03-0.821D-02-0.202D-01-0.211D-01
 Coeff:      0.798D-01 0.809D-01-0.524D-01-0.134D+00-0.987D-01 0.322D+00
 Coeff:      0.849D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.17D-07 MaxDP=1.34D-04 DE=-3.01D-09 OVMax= 1.82D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.66D+00  1.06D+00  1.23D+00
 E= -2747.57779534278     Delta-E=       -0.000000000361 Rises=F Damp=F
 DIIS: error= 2.01D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57779534278     IErMin=14 ErrMin= 2.01D-07
 ErrMax= 2.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-11 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-03-0.496D-03-0.145D-03 0.237D-02 0.508D-02-0.441D-03
 Coeff-Com: -0.439D-01 0.446D-02 0.367D-01 0.330D-01-0.389D-01-0.163D+00
 Coeff-Com:  0.440D-01 0.112D+01
 Coeff:      0.248D-03-0.496D-03-0.145D-03 0.237D-02 0.508D-02-0.441D-03
 Coeff:     -0.439D-01 0.446D-02 0.367D-01 0.330D-01-0.389D-01-0.163D+00
 Coeff:      0.440D-01 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.56D-05 DE=-3.61D-10 OVMax= 8.55D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.93D-08    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.67D+00  1.05D+00  1.29D+00  1.70D+00
 E= -2747.57779534287     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57779534287     IErMin=15 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 8.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-03-0.622D-03-0.229D-03 0.189D-02 0.465D-02 0.489D-02
 Coeff-Com: -0.167D-01-0.208D-01 0.116D-01 0.307D-01 0.266D-01-0.750D-01
 Coeff-Com: -0.211D+00-0.414D-01 0.129D+01
 Coeff:      0.311D-03-0.622D-03-0.229D-03 0.189D-02 0.465D-02 0.489D-02
 Coeff:     -0.167D-01-0.208D-01 0.116D-01 0.307D-01 0.266D-01-0.750D-01
 Coeff:     -0.211D+00-0.414D-01 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.57D-05 DE=-8.37D-11 OVMax= 8.39D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.03D-08    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.67D+00  1.05D+00  1.34D+00  2.05D+00  1.54D+00
 E= -2747.57779534296     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57779534296     IErMin=16 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 4.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.260D-03 0.736D-04-0.118D-02-0.267D-02 0.212D-03
 Coeff-Com:  0.204D-01 0.209D-03-0.187D-01-0.158D-01 0.175D-01 0.771D-01
 Coeff-Com: -0.216D-01-0.539D+00-0.228D-01 0.151D+01
 Coeff:     -0.130D-03 0.260D-03 0.736D-04-0.118D-02-0.267D-02 0.212D-03
 Coeff:      0.204D-01 0.209D-03-0.187D-01-0.158D-01 0.175D-01 0.771D-01
 Coeff:     -0.216D-01-0.539D+00-0.228D-01 0.151D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.68D-05 DE=-9.46D-11 OVMax= 1.15D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.22D-08    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.67D+00  1.06D+00  1.33D+00  2.28D+00  2.06D+00
                    CP:  1.94D+00
 E= -2747.57779534310     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57779534310     IErMin=17 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 2.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-03 0.864D-03 0.301D-03-0.291D-02-0.704D-02-0.483D-02
 Coeff-Com:  0.327D-01 0.238D-01-0.283D-01-0.436D-01-0.157D-01 0.137D+00
 Coeff-Com:  0.210D+00-0.316D+00-0.137D+01 0.996D+00 0.139D+01
 Coeff:     -0.432D-03 0.864D-03 0.301D-03-0.291D-02-0.704D-02-0.483D-02
 Coeff:      0.327D-01 0.238D-01-0.283D-01-0.436D-01-0.157D-01 0.137D+00
 Coeff:      0.210D+00-0.316D+00-0.137D+01 0.996D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.81D-05 DE=-1.35D-10 OVMax= 1.69D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.59D-08    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.67D+00  1.07D+00  1.29D+00  2.55D+00  2.70D+00
                    CP:  3.00D+00  2.38D+00
 E= -2747.57779534317     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 7.37D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57779534317     IErMin=18 ErrMin= 7.37D-08
 ErrMax= 7.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-12 BMatP= 2.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-04 0.103D-03 0.471D-04-0.184D-03-0.532D-03-0.140D-02
 Coeff-Com: -0.295D-02 0.780D-02 0.171D-02-0.282D-02-0.149D-01-0.167D-02
 Coeff-Com:  0.765D-01 0.199D+00-0.431D+00-0.522D+00 0.464D+00 0.123D+01
 Coeff:     -0.516D-04 0.103D-03 0.471D-04-0.184D-03-0.532D-03-0.140D-02
 Coeff:     -0.295D-02 0.780D-02 0.171D-02-0.282D-02-0.149D-01-0.167D-02
 Coeff:      0.765D-01 0.199D+00-0.431D+00-0.522D+00 0.464D+00 0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.53D-05 DE=-6.91D-11 OVMax= 1.20D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.29D-08    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.67D+00  1.08D+00  1.27D+00  2.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.87D+00
 E= -2747.57779534320     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57779534320     IErMin=19 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 7.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.291D-03-0.956D-04 0.106D-02 0.253D-02 0.122D-02
 Coeff-Com: -0.140D-01-0.583D-02 0.120D-01 0.155D-01-0.732D-03-0.557D-01
 Coeff-Com: -0.473D-01 0.220D+00 0.355D+00-0.654D+00-0.343D+00 0.587D+00
 Coeff-Com:  0.927D+00
 Coeff:      0.146D-03-0.291D-03-0.956D-04 0.106D-02 0.253D-02 0.122D-02
 Coeff:     -0.140D-01-0.583D-02 0.120D-01 0.155D-01-0.732D-03-0.557D-01
 Coeff:     -0.473D-01 0.220D+00 0.355D+00-0.654D+00-0.343D+00 0.587D+00
 Coeff:      0.927D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.54D-08 MaxDP=8.83D-06 DE=-3.18D-11 OVMax= 5.58D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.04D+00  2.18D+00  6.46D-01  1.18D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.67D+00  1.09D+00  1.26D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00  1.57D+00
 E= -2747.57779534316     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57779534320     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 2.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-04-0.754D-04-0.288D-04 0.219D-03 0.551D-03 0.486D-03
 Coeff-Com: -0.116D-02-0.356D-02 0.197D-02 0.287D-02 0.446D-02-0.875D-02
 Coeff-Com: -0.302D-01-0.252D-01 0.187D+00 0.527D-01-0.194D+00-0.280D+00
 Coeff-Com:  0.156D+00 0.114D+01
 Coeff:      0.377D-04-0.754D-04-0.288D-04 0.219D-03 0.551D-03 0.486D-03
 Coeff:     -0.116D-02-0.356D-02 0.197D-02 0.287D-02 0.446D-02-0.875D-02
 Coeff:     -0.302D-01-0.252D-01 0.187D+00 0.527D-01-0.194D+00-0.280D+00
 Coeff:      0.156D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=1.72D-06 DE= 4.00D-11 OVMax= 2.01D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57779534315     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.27D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57779534320     IErMin=20 ErrMin= 1.27D-08
 ErrMax= 1.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 6.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-07-0.221D-05-0.442D-04-0.783D-04 0.105D-03 0.139D-02
 Coeff-Com: -0.663D-03-0.980D-03-0.976D-03 0.174D-02 0.578D-02-0.256D-02
 Coeff-Com: -0.434D-01-0.155D-01 0.132D+00 0.281D-01-0.183D+00-0.181D+00
 Coeff-Com:  0.177D+00 0.108D+01
 Coeff:      0.136D-07-0.221D-05-0.442D-04-0.783D-04 0.105D-03 0.139D-02
 Coeff:     -0.663D-03-0.980D-03-0.976D-03 0.174D-02 0.578D-02-0.256D-02
 Coeff:     -0.434D-01-0.155D-01 0.132D+00 0.281D-01-0.183D+00-0.181D+00
 Coeff:      0.177D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.93D-06 DE= 1.18D-11 OVMax= 6.53D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00
 E= -2747.57779534305     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 5.16D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57779534320     IErMin=20 ErrMin= 5.16D-09
 ErrMax= 5.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-14 BMatP= 1.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-06 0.144D-05 0.186D-05-0.602D-05-0.366D-03 0.478D-03
 Coeff-Com:  0.266D-04 0.605D-04-0.983D-03 0.356D-03 0.589D-02 0.135D-01
 Coeff-Com: -0.423D-01-0.339D-01 0.529D-01 0.950D-01-0.432D-01-0.369D+00
 Coeff-Com:  0.198D-01 0.130D+01
 Coeff:      0.567D-06 0.144D-05 0.186D-05-0.602D-05-0.366D-03 0.478D-03
 Coeff:      0.266D-04 0.605D-04-0.983D-03 0.356D-03 0.589D-02 0.135D-01
 Coeff:     -0.423D-01-0.339D-01 0.529D-01 0.950D-01-0.432D-01-0.369D+00
 Coeff:      0.198D-01 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.68D-09 MaxDP=1.25D-06 DE= 1.00D-10 OVMax= 2.84D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.27D-09    CP:  1.00D+00  1.50D+00
 E= -2747.57779534303     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.45D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.57779534320     IErMin=20 ErrMin= 3.45D-09
 ErrMax= 3.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 5.45D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.91D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com: -0.123D-05-0.983D-06-0.130D-03 0.864D-04 0.103D-03 0.645D-04
 Coeff-Com: -0.219D-03-0.831D-03 0.675D-03 0.723D-02 0.108D-03-0.239D-01
 Coeff-Com: -0.194D-02 0.405D-01 0.267D-01-0.560D-01-0.199D+00 0.728D-01
 Coeff-Com:  0.113D+01
 Coeff:     -0.123D-05-0.983D-06-0.130D-03 0.864D-04 0.103D-03 0.645D-04
 Coeff:     -0.219D-03-0.831D-03 0.675D-03 0.723D-02 0.108D-03-0.239D-01
 Coeff:     -0.194D-02 0.405D-01 0.267D-01-0.560D-01-0.199D+00 0.728D-01
 Coeff:      0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.63D-09 MaxDP=1.16D-06 DE= 1.55D-11 OVMax= 1.24D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.10D-09    CP:  1.00D+00  1.64D+00  1.50D+00
 E= -2747.57779534310     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 2.68D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.57779534320     IErMin=20 ErrMin= 2.68D-09
 ErrMax= 2.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.83D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.48D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.48D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.50D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.57D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.58D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.957D-05 0.922D-04-0.473D-04-0.129D-02-0.312D-02 0.108D-01
 Coeff-Com:  0.911D-02-0.135D-01-0.281D-01 0.794D-02 0.108D+00 0.278D-01
 Coeff-Com: -0.389D+00-0.156D+00 0.143D+01
 Coeff:      0.957D-05 0.922D-04-0.473D-04-0.129D-02-0.312D-02 0.108D-01
 Coeff:      0.911D-02-0.135D-01-0.281D-01 0.794D-02 0.108D+00 0.278D-01
 Coeff:     -0.389D+00-0.156D+00 0.143D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.20D-09 MaxDP=6.66D-07 DE=-7.00D-11 OVMax= 1.46D-07

 Error on total polarization charges =  0.01497
 SCF Done:  E(UBHandHLYP) =  -2747.57779534     A.U. after   24 cycles
            NFock= 24  Conv=0.42D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739149306336D+03 PE=-9.656638359580D+03 EE= 2.594938666441D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed Jul 14 22:45:22 2021, MaxMem=  4294967296 cpu:      3519.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13536465D+03


 **** Warning!!: The largest beta MO coefficient is  0.13619445D+03

 Leave Link  801 at Wed Jul 14 22:45:22 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 22:45:25 2021, MaxMem=  4294967296 cpu:        39.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 22:45:25 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 22:50:04 2021, MaxMem=  4294967296 cpu:      4370.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.96D+00 6.75D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-01 1.95D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.22D-03 8.84D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.61D-05 6.37D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.93D-07 5.39D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-09 5.18D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-13 3.20D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.54D-15 3.34D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.73D-14 1.81D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.88 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 23:08:05 2021, MaxMem=  4294967296 cpu:     17292.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Jul 14 23:08:15 2021, MaxMem=  4294967296 cpu:       151.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 23:08:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 23:11:53 2021, MaxMem=  4294967296 cpu:      3485.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.38478365D-01 5.86841755D+00-4.51581951D+00
 Polarizability= 1.65967316D+02 2.44993365D-01 1.63136658D+02
                -4.20797383D+00-4.40234234D+00 1.38533353D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001847367    0.000185439   -0.001367562
      2        6          -0.002727445    0.000086172   -0.000657587
      3        1           0.000645415   -0.000948508    0.001177470
      4        1          -0.000474908    0.000137131    0.000918388
      5        1          -0.000091595    0.000164428   -0.000560778
      6        6           0.003908795    0.002761955   -0.000151920
      7        8          -0.001168479   -0.001586161    0.001831316
      8        8          -0.001195804   -0.003053889    0.000454683
      9        1           0.001315129    0.000207530    0.000116824
     10        7           0.000173738   -0.003542909   -0.006767174
     11        1           0.001990410   -0.000193840    0.000918398
     12        1          -0.000577712    0.000781059   -0.001094864
     13        1          -0.000033478    0.000370086   -0.001670200
     14        1          -0.002620587    0.000089119   -0.000396240
     15        6           0.004773964    0.005773602    0.001503173
     16        1           0.000003438    0.000464624    0.001818980
     17        1           0.000887272    0.000307138   -0.000672731
     18        6          -0.000623794   -0.000789889   -0.002836391
     19        1          -0.000941202   -0.001027201   -0.004313480
     20        8           0.002553307    0.002325251   -0.000235907
     21        6           0.000179105   -0.000412301    0.000357449
     22        7          -0.004891052   -0.004466216   -0.001941450
     23        1           0.001704488    0.000780055    0.006163363
     24        8          -0.000805920   -0.000043227   -0.000708773
     25        1          -0.000844447   -0.001353865   -0.000055392
     26        1           0.001382156    0.001354164    0.001026342
     27       29           0.000224522    0.001782145    0.007273282
     28       17          -0.000897950   -0.000151892   -0.000129219
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007273282 RMS     0.002169449
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 14 23:11:53 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.033152606 RMS     0.004577658
 Search for a local minimum.
 Step number  14 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45777D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00048   0.00178   0.00255   0.00338   0.00429
     Eigenvalues ---    0.00553   0.00635   0.01182   0.01276   0.01507
     Eigenvalues ---    0.02000   0.02523   0.02902   0.03175   0.03881
     Eigenvalues ---    0.03962   0.04121   0.04193   0.04493   0.04620
     Eigenvalues ---    0.04692   0.04870   0.05037   0.05395   0.05550
     Eigenvalues ---    0.05616   0.05807   0.06005   0.06276   0.07106
     Eigenvalues ---    0.07150   0.08019   0.09001   0.09951   0.11072
     Eigenvalues ---    0.12796   0.13165   0.13277   0.14911   0.15797
     Eigenvalues ---    0.15860   0.16585   0.16872   0.16904   0.17438
     Eigenvalues ---    0.17765   0.18175   0.19277   0.21050   0.21618
     Eigenvalues ---    0.22663   0.23380   0.24309   0.28347   0.28539
     Eigenvalues ---    0.30806   0.32596   0.32996   0.34171   0.35300
     Eigenvalues ---    0.35763   0.36160   0.36425   0.36715   0.36843
     Eigenvalues ---    0.36993   0.37409   0.38862   0.42919   0.47410
     Eigenvalues ---    0.48224   0.50068   0.52168   0.55938   0.56083
     Eigenvalues ---    0.84597   0.84857   1.23842
 RFO step:  Lambda=-7.65099407D-03 EMin= 4.82725861D-04
 Quintic linear search produced a step of -0.00276.
 Iteration  1 RMS(Cart)=  0.09283556 RMS(Int)=  0.00447852
 Iteration  2 RMS(Cart)=  0.00629713 RMS(Int)=  0.00022751
 Iteration  3 RMS(Cart)=  0.00002498 RMS(Int)=  0.00022680
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022680
 ITry= 1 IFail=0 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89353  -0.00138   0.00000  -0.00467  -0.00466   2.88887
    R2        2.04530   0.00109   0.00000   0.00305   0.00305   2.04835
    R3        2.04660   0.00090   0.00000   0.00243   0.00243   2.04904
    R4        2.05021   0.00058   0.00000   0.00137   0.00138   2.05159
    R5        2.85920  -0.00733  -0.00001   0.00044   0.00043   2.85964
    R6        2.77363   0.00225   0.00000   0.00853   0.00853   2.78217
    R7        2.05288   0.00075   0.00000   0.00091   0.00091   2.05379
    R8        2.30561  -0.00761   0.00000  -0.00043  -0.00043   2.30519
    R9        2.45974   0.00180   0.00000  -0.00100  -0.00100   2.45874
   R10        3.73943   0.00129   0.00001   0.05780   0.05781   3.79724
   R11        1.81433   0.00049   0.00000   0.00048   0.00048   1.81481
   R12        1.91127  -0.00051   0.00000   0.00134   0.00134   1.91261
   R13        1.90741  -0.00028   0.00000   0.00170   0.00170   1.90911
   R14        2.06083  -0.00119   0.00000  -0.00355  -0.00355   2.05728
   R15        2.88515  -0.00024   0.00000  -0.00360  -0.00360   2.88155
   R16        3.85195   0.00192   0.00001   0.01844   0.01828   3.87023
   R17        2.87428   0.00046   0.00000   0.00108   0.00093   2.87521
   R18        2.76122   0.00359  -0.00001   0.01613   0.01585   2.77708
   R19        2.04813   0.00040   0.00000   0.00110   0.00110   2.04923
   R20        2.04934   0.00029   0.00000   0.00257   0.00257   2.05191
   R21        2.05434  -0.00011   0.00000  -0.00169  -0.00169   2.05265
   R22        1.90642   0.00055   0.00000   0.00568   0.00595   1.91237
   R23        3.00177   0.00260  -0.00001   0.03529   0.03543   3.03720
   R24        2.29248   0.00113   0.00000  -0.00318  -0.00311   2.28937
   R25        4.17443   0.00360   0.00007   0.09171   0.09201   4.26644
   R26        2.47027   0.00103   0.00000   0.00634   0.00634   2.47661
   R27        1.90625   0.00045   0.00000   0.00342   0.00345   1.90970
   R28        3.80706   0.00023   0.00000   0.01997   0.01988   3.82695
   R29        1.81272   0.00046   0.00000   0.00020   0.00020   1.81293
   R30        4.31302   0.00059  -0.00007   0.02352   0.02346   4.33648
    A1        1.95303  -0.00083   0.00000  -0.00880  -0.00882   1.94421
    A2        1.90874  -0.00050   0.00001  -0.00425  -0.00428   1.90446
    A3        1.92991   0.00015  -0.00002   0.00562   0.00561   1.93552
    A4        1.88921   0.00020   0.00000  -0.00444  -0.00451   1.88470
    A5        1.88512   0.00067   0.00000   0.00793   0.00795   1.89307
    A6        1.89653   0.00036   0.00001   0.00420   0.00421   1.90074
    A7        1.91474   0.00583  -0.00004   0.01417   0.01408   1.92883
    A8        1.94306   0.00251  -0.00002  -0.00557  -0.00555   1.93751
    A9        1.91842  -0.00348   0.00002  -0.00866  -0.00868   1.90974
   A10        1.87904  -0.01157   0.00001  -0.01524  -0.01517   1.86386
   A11        1.88753   0.00230   0.00002   0.00750   0.00755   1.89508
   A12        1.91984   0.00433   0.00000   0.00823   0.00823   1.92807
   A13        2.14201  -0.03091  -0.00001  -0.02861  -0.02878   2.11324
   A14        2.07246   0.01693   0.00000   0.02098   0.02082   2.09329
   A15        2.06673   0.01407   0.00000   0.00957   0.00942   2.07615
   A16        2.07122  -0.03315   0.00000  -0.06168  -0.06168   2.00954
   A17        1.97939   0.00153   0.00000   0.00802   0.00802   1.98741
   A18        1.91052   0.00227   0.00000   0.00665   0.00666   1.91717
   A19        1.92083   0.00117  -0.00003  -0.00352  -0.00355   1.91729
   A20        1.84312  -0.00048  -0.00001  -0.00293  -0.00294   1.84018
   A21        1.89498   0.00077   0.00001   0.01247   0.01223   1.90722
   A22        2.35850  -0.00005  -0.00002  -0.00328  -0.00462   2.35388
   A23        1.80247  -0.00038   0.00000   0.00806   0.00778   1.81025
   A24        1.87443  -0.00018  -0.00001  -0.00156  -0.00099   1.87344
   A25        1.72649  -0.00121  -0.00001  -0.04825  -0.04802   1.67847
   A26        2.02260   0.00046  -0.00001  -0.00936  -0.00870   2.01390
   A27        2.01234  -0.00094   0.00000  -0.02118  -0.02157   1.99077
   A28        1.66261   0.00055   0.00003   0.04163   0.04150   1.70411
   A29        1.84085   0.00026   0.00002   0.01478   0.01432   1.85517
   A30        1.91680  -0.00045   0.00000  -0.00638  -0.00639   1.91041
   A31        1.93269   0.00019   0.00001   0.00432   0.00434   1.93703
   A32        1.97077  -0.00084  -0.00001  -0.01257  -0.01258   1.95819
   A33        1.87418   0.00004  -0.00001  -0.00561  -0.00562   1.86856
   A34        1.86317   0.00068   0.00000   0.01429   0.01428   1.87744
   A35        1.90255   0.00045   0.00000   0.00653   0.00655   1.90910
   A36        1.18115   0.00000  -0.00001  -0.01392  -0.01397   1.16718
   A37        1.94043   0.00034  -0.00002  -0.00327  -0.00350   1.93693
   A38        2.09637  -0.00016   0.00001   0.01349   0.01303   2.10940
   A39        2.09289   0.00021  -0.00002  -0.00967  -0.00946   2.08344
   A40        2.09292  -0.00006   0.00000  -0.00383  -0.00359   2.08933
   A41        1.94067  -0.00092  -0.00001  -0.02246  -0.02249   1.91818
   A42        1.92765   0.00062   0.00000   0.02647   0.02598   1.95363
   A43        1.81912   0.00026   0.00000   0.00201   0.00190   1.82102
   A44        2.03583  -0.00019   0.00000  -0.02735  -0.02677   2.00905
   A45        1.97218   0.00194   0.00000   0.01340   0.01340   1.98558
   A46        1.55501   0.00391   0.00005   0.02792   0.02824   1.58324
   A47        1.67593   0.00020  -0.00004  -0.00855  -0.00818   1.66775
   A48        1.33011  -0.00001   0.00000  -0.00661  -0.00701   1.32310
   A49        1.90646   0.00082   0.00010  -0.05545  -0.05564   1.85083
   A50        1.68282  -0.00073  -0.00003  -0.02997  -0.03010   1.65272
   A51        2.88512   0.00390   0.00005   0.02131   0.02123   2.90635
   A52        3.28373   0.00060  -0.00008  -0.02231  -0.02253   3.26120
    D1       -0.90219  -0.00497   0.00000  -0.03176  -0.03173  -0.93392
    D2       -2.98028   0.00407   0.00002  -0.01847  -0.01841  -2.99868
    D3        1.17117  -0.00070   0.00002  -0.01919  -0.01918   1.15199
    D4       -2.99533  -0.00436  -0.00001  -0.01776  -0.01779  -3.01312
    D5        1.20977   0.00468   0.00001  -0.00448  -0.00447   1.20530
    D6       -0.92197  -0.00010   0.00000  -0.00519  -0.00524  -0.92721
    D7        1.20012  -0.00458  -0.00001  -0.02373  -0.02374   1.17638
    D8       -0.87797   0.00446   0.00001  -0.01045  -0.01042  -0.88838
    D9       -3.00971  -0.00032   0.00001  -0.01116  -0.01119  -3.02090
   D10       -1.83390  -0.00164   0.00009  -0.00496  -0.00475  -1.83866
   D11        1.23900   0.00061   0.00004   0.02915   0.02920   1.26820
   D12        0.28316  -0.00224   0.00005  -0.01270  -0.01261   0.27056
   D13       -2.92712   0.00001   0.00000   0.02141   0.02134  -2.90578
   D14        2.35697  -0.00221   0.00008  -0.00725  -0.00717   2.34980
   D15       -0.85332   0.00003   0.00002   0.02686   0.02678  -0.82654
   D16       -2.58319  -0.00001  -0.00001   0.02585   0.02589  -2.55729
   D17       -0.56489   0.00137  -0.00004   0.02414   0.02414  -0.54075
   D18        1.60072  -0.00129   0.00004   0.02149   0.02151   1.62222
   D19       -2.66417   0.00010   0.00001   0.01978   0.01976  -2.64442
   D20       -0.45226   0.00025   0.00001   0.01679   0.01679  -0.43548
   D21        1.56603   0.00164  -0.00003   0.01508   0.01504   1.58107
   D22       -0.01976   0.00007  -0.00012   0.00924   0.00896  -0.01080
   D23       -3.09287  -0.00229  -0.00007  -0.02520  -0.02511  -3.11799
   D24        0.16638  -0.00094   0.00002  -0.06450  -0.06481   0.10157
   D25       -3.04091  -0.00060  -0.00003  -0.03343  -0.03312  -3.07403
   D26        1.84274   0.00075  -0.00048   0.03097   0.03066   1.87341
   D27       -2.53376   0.00199  -0.00038  -0.02200  -0.02255  -2.55631
   D28       -1.56619   0.00101   0.00003   0.10965   0.10965  -1.45654
   D29        0.50076   0.00089   0.00003   0.10140   0.10139   0.60215
   D30        2.63979   0.00101   0.00004   0.10407   0.10406   2.74385
   D31        0.94805   0.00056   0.00001   0.07648   0.07624   1.02428
   D32        3.01499   0.00044   0.00001   0.06823   0.06798   3.08297
   D33       -1.12916   0.00055   0.00001   0.07091   0.07065  -1.05851
   D34        2.69915   0.00067   0.00003   0.09639   0.09656   2.79570
   D35       -1.51709   0.00055   0.00003   0.08814   0.08830  -1.42879
   D36        0.62194   0.00066   0.00004   0.09082   0.09097   0.71291
   D37        0.53713   0.00073   0.00002   0.10278   0.10298   0.64011
   D38        2.60408   0.00061   0.00002   0.09452   0.09472   2.69880
   D39       -1.54008   0.00073   0.00002   0.09720   0.09739  -1.44268
   D40        0.60152  -0.00106  -0.00003  -0.11087  -0.11075   0.49077
   D41       -1.63133  -0.00065  -0.00001  -0.06179  -0.06261  -1.69395
   D42        2.60502  -0.00102  -0.00001  -0.05258  -0.05290   2.55212
   D43        1.48032   0.00037   0.00004   0.04353   0.04373   1.52405
   D44       -1.61330   0.00053   0.00004   0.04398   0.04428  -1.56902
   D45       -2.73339   0.00131   0.00004   0.05941   0.05943  -2.67396
   D46        0.45618   0.00147   0.00004   0.05986   0.05998   0.51615
   D47       -0.94307   0.00032   0.00005   0.02455   0.02461  -0.91845
   D48        2.24650   0.00048   0.00005   0.02500   0.02516   2.27166
   D49       -0.48465   0.00062   0.00005   0.03657   0.03619  -0.44846
   D50        2.70491   0.00078   0.00005   0.03702   0.03674   2.74166
   D51        1.12921  -0.00108  -0.00002  -0.09668  -0.09663   1.03258
   D52       -1.15957  -0.00057  -0.00002  -0.06305  -0.06323  -1.22280
   D53       -0.98529  -0.00133  -0.00002  -0.09773  -0.09763  -1.08292
   D54        3.00911  -0.00082  -0.00002  -0.06410  -0.06423   2.94489
   D55        3.04308  -0.00146  -0.00002  -0.08188  -0.08201   2.96108
   D56        0.75431  -0.00096  -0.00002  -0.04825  -0.04861   0.70570
   D57       -0.00035   0.00061  -0.00005   0.00129   0.00151   0.00116
   D58        3.09327   0.00046  -0.00005   0.00068   0.00080   3.09407
   D59       -2.65707  -0.00015  -0.00005  -0.04929  -0.04959  -2.70666
   D60        0.34239  -0.00076   0.00002  -0.02698  -0.02706   0.31533
   D61        1.94948  -0.00175  -0.00003  -0.04882  -0.04825   1.90123
   D62       -0.16555   0.00142   0.00004   0.06521   0.06519  -0.10036
   D63        3.02391   0.00158   0.00004   0.06518   0.06527   3.08919
   D64       -0.60423   0.00130   0.00000   0.04511   0.04496  -0.55927
   D65       -2.49412   0.00029  -0.00011   0.09585   0.09555  -2.39856
   D66        1.45448   0.00023   0.00002   0.05903   0.05888   1.51336
   D67       -0.43541  -0.00077  -0.00009   0.10977   0.10947  -0.32593
   D68       -2.84211   0.00219   0.00001   0.07604   0.07596  -2.76614
   D69        1.55119   0.00118  -0.00010   0.12678   0.12656   1.67775
         Item               Value     Threshold  Converged?
 Maximum Force            0.033153     0.000450     NO 
 RMS     Force            0.004578     0.000300     NO 
 Maximum Displacement     0.395965     0.001800     NO 
 RMS     Displacement     0.094541     0.001200     NO 
 Predicted change in Energy=-4.917958D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 23:11:57 2021, MaxMem=  4294967296 cpu:        57.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.130989    2.210273    1.467210
      2          6           0       -4.082303    1.027210    1.287317
      3          1           0       -2.125384    1.877596    1.697460
      4          1           0       -3.478046    2.822819    2.291863
      5          1           0       -3.094736    2.818169    0.568436
      6          6           0       -3.532608    0.055269    0.265992
      7          8           0       -4.005709   -0.013446   -0.856280
      8          8           0       -2.514467   -0.696647    0.567483
      9          1           0       -2.238257   -0.627361    1.484646
     10          7           0       -5.392425    1.474742    0.786475
     11          1           0       -4.195124    0.506920    2.234811
     12          1           0       -6.124342    0.888376    1.167052
     13          1           0       -5.589797    2.405544    1.125985
     14          1           0       -5.540095    4.329247   -0.811159
     15          6           0       -5.913357    4.056622   -1.796828
     16          1           0       -7.707147    5.215126   -2.004106
     17          1           0       -6.252631    6.176514   -2.081343
     18          6           0       -6.691128    5.230021   -2.382809
     19          1           0       -7.148019    2.591207   -2.519761
     20          8           0       -4.238169    2.523821   -2.516447
     21          6           0       -4.658879    3.659053   -2.560482
     22          7           0       -6.707155    2.829790   -1.640656
     23          1           0       -7.468961    2.992541   -0.996908
     24          8           0       -3.997391    4.571403   -3.229538
     25          1           0       -6.744585    5.186488   -3.466835
     26          1           0       -4.429349    5.427854   -3.246028
     27         29           0       -5.546173    1.227166   -1.210673
     28         17           0       -6.652727   -0.193406   -2.633157
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528725   0.000000
     3  H    1.083942   2.172765   0.000000
     4  H    1.084303   2.144400   1.753983   0.000000
     5  H    1.085655   2.167859   1.760403   1.765545   0.000000
     6  C    2.499653   1.513254   2.711135   3.430228   2.813684
     7  O    3.332966   2.384080   3.692323   4.270085   3.298140
     8  O    3.104801   2.438842   2.838126   4.035915   3.562393
     9  H    2.974801   2.485367   2.516513   3.753987   3.666698
    10  N    2.473560   1.472259   3.415515   2.783586   2.670526
    11  H    2.150117   1.086819   2.539945   2.425045   3.054428
    12  H    3.285981   2.050283   4.153499   3.465567   3.641559
    13  H    2.490041   2.048993   3.550700   2.448036   2.589681
    14  H    3.935074   4.175189   4.895305   4.018720   3.188482
    15  C    4.669531   4.694896   5.595261   4.916340   3.882379
    16  H    6.482315   6.442950   7.483100   6.485659   5.799803
    17  H    6.169923   6.524839   7.056502   6.170131   5.317153
    18  C    6.051125   6.159498   6.980929   6.162067   5.240316
    19  H    5.672529   5.132109   6.597049   6.055911   5.100743
    20  O    4.146527   4.090570   4.757992   4.877195   3.303118
    21  C    4.544856   4.697296   5.265194   5.063488   3.597744
    22  N    4.778242   4.325756   5.748244   5.088407   4.234358
    23  H    5.049933   4.533174   6.087408   5.174188   4.649145
    24  O    5.327760   5.741994   5.919149   5.814906   4.279395
    25  H    6.801524   6.854874   7.678263   7.029922   5.934117
    26  H    5.852622   6.327505   6.507739   6.193498   4.810591
    27  Cu   3.737736   2.902214   4.536749   4.369326   3.421412
    28  Cl   5.915516   4.844285   6.598495   6.590298   5.655005
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219853   0.000000
     8  O    1.301109   2.172019   0.000000
     9  H    1.904323   2.996783   0.960354   0.000000
    10  N    2.396816   2.614637   3.611859   3.854226   0.000000
    11  H    2.125832   3.140302   2.655779   2.382996   2.113738
    12  H    2.867588   3.065250   3.987853   4.183297   1.012110
    13  H    3.239662   3.505742   4.403768   4.534311   1.010256
    14  H    4.843258   4.606013   6.026167   6.382853   3.274513
    15  C    5.092545   4.592298   6.303648   6.798097   3.689299
    16  H    7.014574   6.508157   8.278046   8.730109   5.209199
    17  H    7.097757   6.698137   8.260175   8.667421   5.574136
    18  C    6.615924   6.085697   7.827778   8.312291   5.082628
    19  H    5.221360   4.407437   6.466132   7.106350   3.906379
    20  O    3.785966   3.041039   4.780501   5.471594   3.652693
    21  C    4.716429   4.100998   5.775361   6.371485   4.063425
    22  N    4.627204   3.999630   5.906798   6.456814   3.075001
    23  H    5.071229   4.588011   6.372161   6.828035   3.129883
    24  O    5.729766   5.162680   6.660989   7.235000   5.259637
    25  H    7.111976   6.430844   8.293424   8.867073   5.804828
    26  H    6.480980   5.958029   7.464526   7.990356   5.728498
    27  Cu   2.758319   2.009413   4.006761   4.652561   2.018299
    28  Cl   4.266386   3.193178   5.255715   6.052451   4.008112
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.237744   0.000000
    13  H    2.603725   1.609107   0.000000
    14  H    5.069227   4.011765   2.730500   0.000000
    15  C    5.639753   4.343603   3.372475   1.088665   0.000000
    16  H    7.243613   5.593057   4.708969   2.627550   2.145409
    17  H    7.416658   6.207490   4.994649   2.352333   2.165641
    18  C    7.061171   5.636723   4.637050   2.146242   1.524850
    19  H    5.972419   4.188094   3.969130   2.919850   2.048039
    20  O    5.161802   4.449774   3.886927   2.804029   2.381929
    21  C    5.757243   4.870189   4.003490   2.070225   1.521494
    22  N    5.169648   3.462944   3.013764   2.073274   1.469565
    23  H    5.228798   3.304276   2.895255   2.354105   2.047448
    24  O    6.813092   6.117075   5.118328   2.878738   2.447158
    25  H    7.804285   6.350699   5.491919   3.039452   2.180931
    26  H    7.369535   6.554017   5.440174   2.892970   2.486511
    27  Cu   3.770338   2.470351   2.617336   3.127707   2.912769
    28  Cl   5.497943   3.986355   4.692069   5.001201   4.394184
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.745236   0.000000
    18  C    1.084403   1.085823   0.000000
    19  H    2.731936   3.721339   2.681575   0.000000
    20  O    4.420342   4.193989   3.654913   2.910632   0.000000
    21  C    3.467399   3.017819   2.574790   2.708832   1.211482
    22  N    2.611879   3.406078   2.512401   1.011983   2.637521
    23  H    2.451747   3.576750   2.744460   1.607219   3.600932
    24  O    3.959590   2.996805   2.899474   3.788326   2.181528
    25  H    1.751262   1.772501   1.086216   2.791987   3.778247
    26  H    3.511635   2.289397   2.428977   3.995647   3.000375
    27  Cu   4.604690   5.074761   4.325237   2.477949   2.257705
    28  Cl   5.546145   6.406283   5.429338   2.830590   3.636899
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.393573   0.000000
    23  H    3.284137   1.010568   0.000000
    24  O    1.310567   3.591738   4.419189   0.000000
    25  H    2.739471   2.981670   3.382108   2.825193   0.000000
    26  H    1.910842   3.809929   4.497613   0.959359   2.338232
    27  Cu   2.919477   2.025134   2.619038   4.202197   4.711973
    28  Cl   4.338450   3.182410   3.673392   5.487247   5.444880
                   26         27         28
    26  H    0.000000
    27  Cu   4.799557   0.000000
    28  Cl   6.075984   2.294766   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.50D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.963578    2.556255   -0.481765
      2          6           0       -2.323659    1.117019   -0.850469
      3          1           0       -2.734211    3.012659    0.128767
      4          1           0       -1.865180    3.141335   -1.389352
      5          1           0       -1.025755    2.593146    0.063921
      6          6           0       -2.645263    0.315834    0.392355
      7          8           0       -1.857540   -0.503974    0.834450
      8          8           0       -3.760755    0.524458    1.028781
      9          1           0       -4.351166    1.139562    0.586805
     10          7           0       -1.193587    0.442703   -1.510608
     11          1           0       -3.196698    1.117440   -1.497753
     12          1           0       -1.539632   -0.212255   -2.200281
     13          1           0       -0.647840    1.116184   -2.029453
     14          1           0        1.821922    1.598826   -0.969754
     15          6           0        2.345680    0.758063   -0.518106
     16          1           0        4.005454    0.420892   -1.835013
     17          1           0        4.155643    1.885119   -0.897286
     18          6           0        3.830052    0.850135   -0.854750
     19          1           0        2.210949   -1.279693   -0.672586
     20          8           0        1.001827    0.358339    1.407475
     21          6           0        2.003738    0.871864    0.960091
     22          7           0        1.697554   -0.470524   -0.997825
     23          1           0        1.745175   -0.513368   -2.006360
     24          8           0        2.776734    1.580710    1.745967
     25          1           0        4.446454    0.307225   -0.144002
     26          1           0        3.568578    1.909325    1.315428
     27         29           0       -0.155207   -0.703946   -0.214270
     28         17           0        0.095035   -2.948147    0.194251
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6562522      0.3859173      0.3080064
 Leave Link  202 at Wed Jul 14 23:11:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.8879444044 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    294.167 Ang**2
 GePol: Cavity volume                                =    305.467 Ang**3
 Leave Link  301 at Wed Jul 14 23:11:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.99D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 23:11:59 2021, MaxMem=  4294967296 cpu:        23.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 23:11:59 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.005267   -0.000379    0.005241 Ang=   0.85 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04554608988    
 Leave Link  401 at Wed Jul 14 23:12:07 2021, MaxMem=  4294967296 cpu:       120.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2186.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   1951    564.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2186.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.26D-12 for   2009   1810.
 E= -2747.55471389187    
 DIIS: error= 2.34D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55471389187     IErMin= 1 ErrMin= 2.34D-02
 ErrMax= 2.34D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-01 BMatP= 8.44D-01
 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.04D-02 MaxDP=1.11D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.84D-02    CP:  1.65D+00
 E= -2745.32349395020     Delta-E=        2.231219941667 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.55471389187     IErMin= 1 ErrMin= 2.34D-02
 ErrMax= 6.43D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D+01 BMatP= 8.44D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D+00 0.459D-01
 Coeff:      0.954D+00 0.459D-01
 Gap=    -0.176 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=1.21D-01 MaxDP=1.76D+01 DE= 2.23D+00 OVMax= 5.96D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.11D-03    CP:  1.00D+00  1.90D-02
 E= -2747.56680634958     Delta-E=       -2.243312399382 Rises=F Damp=F
 DIIS: error= 6.45D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56680634958     IErMin= 3 ErrMin= 6.45D-03
 ErrMax= 6.45D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-01 BMatP= 8.44D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-01 0.660D-01 0.903D+00
 Coeff:      0.313D-01 0.660D-01 0.903D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.55D-03 MaxDP=7.27D-01 DE=-2.24D+00 OVMax= 1.81D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.15D-03    CP:  1.01D+00  7.32D-02  5.66D-01
 E= -2747.58015562851     Delta-E=       -0.013349278922 Rises=F Damp=F
 DIIS: error= 7.85D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58015562851     IErMin= 4 ErrMin= 7.85D-04
 ErrMax= 7.85D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.88D-03 BMatP= 1.31D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.877D-03 0.671D-02 0.130D+00 0.864D+00
 Coeff:     -0.877D-03 0.671D-02 0.130D+00 0.864D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.50D-03 MaxDP=1.88D-01 DE=-1.33D-02 OVMax= 8.21D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.91D-04    CP:  9.99D-01  8.68D-02  6.12D-01  1.03D+00
 E= -2747.58072113839     Delta-E=       -0.000565509885 Rises=F Damp=F
 DIIS: error= 3.52D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58072113839     IErMin= 5 ErrMin= 3.52D-04
 ErrMax= 3.52D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-03 BMatP= 2.88D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.869D-03-0.465D-03 0.345D-01 0.356D+00 0.610D+00
 Coeff:     -0.869D-03-0.465D-03 0.345D-01 0.356D+00 0.610D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.73D-04 MaxDP=6.91D-02 DE=-5.66D-04 OVMax= 3.57D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.43D-04    CP:  1.00D+00  8.16D-02  5.98D-01  1.03D+00  8.00D-01
 E= -2747.58099082917     Delta-E=       -0.000269690784 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58099082917     IErMin= 6 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-04 BMatP= 1.12D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-03-0.699D-03 0.186D-01 0.414D-01 0.196D+00 0.745D+00
 Coeff:     -0.529D-03-0.699D-03 0.186D-01 0.414D-01 0.196D+00 0.745D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.48D-04 MaxDP=2.69D-02 DE=-2.70D-04 OVMax= 2.82D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.75D-05    CP:  1.01D+00  7.93D-02  6.10D-01  9.99D-01  7.75D-01
                    CP:  1.32D+00
 E= -2747.58107481346     Delta-E=       -0.000083984288 Rises=F Damp=F
 DIIS: error= 2.32D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58107481346     IErMin= 7 ErrMin= 2.32D-04
 ErrMax= 2.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-05 BMatP= 1.89D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.825D-04-0.155D-03 0.539D-02-0.652D-01-0.664D-01 0.249D+00
 Coeff-Com:  0.877D+00
 Coeff:     -0.825D-04-0.155D-03 0.539D-02-0.652D-01-0.664D-01 0.249D+00
 Coeff:      0.877D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=1.90D-02 DE=-8.40D-05 OVMax= 3.75D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.67D-05    CP:  1.01D+00  7.74D-02  6.15D-01  9.80D-01  7.65D-01
                    CP:  1.61D+00  1.71D+00
 E= -2747.58114638107     Delta-E=       -0.000071567611 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58114638107     IErMin= 8 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-05 BMatP= 6.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03 0.100D-03-0.657D-02-0.170D-01-0.641D-01-0.233D+00
 Coeff-Com:  0.171D+00 0.115D+01
 Coeff:      0.139D-03 0.100D-03-0.657D-02-0.170D-01-0.641D-01-0.233D+00
 Coeff:      0.171D+00 0.115D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=9.76D-03 DE=-7.16D-05 OVMax= 4.95D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  1.01D+00  7.65D-02  6.11D-01  9.80D-01  7.60D-01
                    CP:  1.87D+00  2.26D+00  2.16D+00
 E= -2747.58122333701     Delta-E=       -0.000076955941 Rises=F Damp=F
 DIIS: error= 1.75D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58122333701     IErMin= 9 ErrMin= 1.75D-04
 ErrMax= 1.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-05 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.174D-03-0.523D-02 0.347D-01 0.298D-01-0.212D+00
 Coeff-Com: -0.585D+00 0.236D+00 0.150D+01
 Coeff:      0.102D-03 0.174D-03-0.523D-02 0.347D-01 0.298D-01-0.212D+00
 Coeff:     -0.585D+00 0.236D+00 0.150D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=2.12D-02 DE=-7.70D-05 OVMax= 7.97D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.06D-05    CP:  1.01D+00  7.51D-02  6.04D-01  9.80D-01  7.29D-01
                    CP:  2.26D+00  2.95D+00  3.00D+00  2.54D+00
 E= -2747.58131883731     Delta-E=       -0.000095500292 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58131883731     IErMin=10 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-05 BMatP= 2.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03-0.877D-04 0.569D-02 0.207D-01 0.841D-01 0.273D+00
 Coeff-Com: -0.335D+00-0.154D+01 0.432D+00 0.206D+01
 Coeff:     -0.105D-03-0.877D-04 0.569D-02 0.207D-01 0.841D-01 0.273D+00
 Coeff:     -0.335D+00-0.154D+01 0.432D+00 0.206D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.74D-04 MaxDP=4.28D-02 DE=-9.55D-05 OVMax= 1.54D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.80D-04    CP:  1.01D+00  7.24D-02  5.90D-01  9.82D-01  6.65D-01
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58142404053     Delta-E=       -0.000105203226 Rises=F Damp=F
 DIIS: error= 4.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58142404053     IErMin=11 ErrMin= 4.44D-05
 ErrMax= 4.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-06 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-04-0.842D-04 0.160D-02-0.195D-02 0.186D-01 0.142D+00
 Coeff-Com:  0.172D+00-0.526D+00-0.402D+00 0.521D+00 0.108D+01
 Coeff:     -0.819D-04-0.842D-04 0.160D-02-0.195D-02 0.186D-01 0.142D+00
 Coeff:      0.172D+00-0.526D+00-0.402D+00 0.521D+00 0.108D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=1.45D-02 DE=-1.05D-04 OVMax= 5.49D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.70D-05    CP:  1.01D+00  7.18D-02  5.83D-01  9.90D-01  6.47D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.44D+00
 E= -2747.58143910539     Delta-E=       -0.000015064860 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58143910539     IErMin=12 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-06 BMatP= 4.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-04-0.146D-04-0.241D-02-0.484D-02-0.163D-01-0.285D-01
 Coeff-Com:  0.213D+00 0.280D+00-0.343D+00-0.485D+00 0.423D+00 0.964D+00
 Coeff:     -0.229D-04-0.146D-04-0.241D-02-0.484D-02-0.163D-01-0.285D-01
 Coeff:      0.213D+00 0.280D+00-0.343D+00-0.485D+00 0.423D+00 0.964D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.18D-05 MaxDP=1.19D-02 DE=-1.51D-05 OVMax= 2.38D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.34D-05    CP:  1.01D+00  7.16D-02  5.79D-01  9.98D-01  6.40D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.70D+00
 E= -2747.58144185038     Delta-E=       -0.000002744983 Rises=F Damp=F
 DIIS: error= 6.38D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58144185038     IErMin=13 ErrMin= 6.38D-06
 ErrMax= 6.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-07 BMatP= 1.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-05 0.179D-04-0.150D-02-0.197D-02-0.899D-02-0.289D-01
 Coeff-Com:  0.383D-01 0.164D+00-0.423D-01-0.233D+00-0.707D-01 0.365D+00
 Coeff-Com:  0.819D+00
 Coeff:      0.744D-05 0.179D-04-0.150D-02-0.197D-02-0.899D-02-0.289D-01
 Coeff:      0.383D-01 0.164D+00-0.423D-01-0.233D+00-0.707D-01 0.365D+00
 Coeff:      0.819D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.61D-05 MaxDP=4.42D-03 DE=-2.74D-06 OVMax= 7.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.93D+00  1.43D+00
 E= -2747.58144211504     Delta-E=       -0.000000264662 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58144211504     IErMin=14 ErrMin= 3.59D-06
 ErrMax= 3.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-08 BMatP= 2.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-05 0.568D-05-0.328D-03-0.256D-03-0.601D-03-0.199D-02
 Coeff-Com: -0.134D-01 0.520D-02 0.233D-01-0.887D-03-0.649D-01 0.507D-02
 Coeff-Com:  0.292D+00 0.756D+00
 Coeff:      0.541D-05 0.568D-05-0.328D-03-0.256D-03-0.601D-03-0.199D-02
 Coeff:     -0.134D-01 0.520D-02 0.233D-01-0.887D-03-0.649D-01 0.507D-02
 Coeff:      0.292D+00 0.756D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.68D-06 MaxDP=8.15D-04 DE=-2.65D-07 OVMax= 1.40D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.40D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.96D+00  1.53D+00  1.27D+00
 E= -2747.58144215739     Delta-E=       -0.000000042351 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58144215739     IErMin=15 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-08 BMatP= 5.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-06-0.230D-05 0.325D-03 0.399D-03 0.207D-02 0.676D-02
 Coeff-Com: -0.140D-01-0.418D-01 0.186D-01 0.626D-01-0.402D-03-0.102D+00
 Coeff-Com: -0.156D+00 0.224D+00 0.100D+01
 Coeff:      0.536D-06-0.230D-05 0.325D-03 0.399D-03 0.207D-02 0.676D-02
 Coeff:     -0.140D-01-0.418D-01 0.186D-01 0.626D-01-0.402D-03-0.102D+00
 Coeff:     -0.156D+00 0.224D+00 0.100D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=7.49D-04 DE=-4.24D-08 OVMax= 9.94D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.40D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.99D+00  1.61D+00  1.46D+00  1.81D+00
 E= -2747.58144219464     Delta-E=       -0.000000037251 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58144219464     IErMin=16 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-08 BMatP= 2.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.937D-06-0.125D-05 0.197D-03 0.120D-03 0.141D-03 0.651D-04
 Coeff-Com:  0.353D-02-0.206D-02-0.403D-02 0.215D-02 0.183D-01-0.142D-01
 Coeff-Com: -0.128D+00-0.235D+00 0.166D+00 0.119D+01
 Coeff:     -0.937D-06-0.125D-05 0.197D-03 0.120D-03 0.141D-03 0.651D-04
 Coeff:      0.353D-02-0.206D-02-0.403D-02 0.215D-02 0.183D-01-0.142D-01
 Coeff:     -0.128D+00-0.235D+00 0.166D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=5.80D-04 DE=-3.73D-08 OVMax= 1.19D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.84D-07    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.39D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  2.01D+00  1.67D+00  1.54D+00  2.26D+00
                    CP:  2.16D+00
 E= -2747.58144222888     Delta-E=       -0.000000034237 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58144222888     IErMin=17 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.75D-09 BMatP= 1.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-05-0.510D-06-0.288D-03-0.213D-03-0.146D-02-0.501D-02
 Coeff-Com:  0.121D-01 0.308D-01-0.152D-01-0.496D-01 0.443D-02 0.842D-01
 Coeff-Com:  0.122D+00-0.230D+00-0.865D+00 0.117D+00 0.180D+01
 Coeff:     -0.148D-05-0.510D-06-0.288D-03-0.213D-03-0.146D-02-0.501D-02
 Coeff:      0.121D-01 0.308D-01-0.152D-01-0.496D-01 0.443D-02 0.842D-01
 Coeff:      0.122D+00-0.230D+00-0.865D+00 0.117D+00 0.180D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=6.88D-04 DE=-3.42D-08 OVMax= 2.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  2.03D+00  1.70D+00  1.52D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58144227176     Delta-E=       -0.000000042884 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58144227176     IErMin=18 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-09 BMatP= 8.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-06 0.126D-05-0.174D-03-0.186D-03-0.148D-03 0.720D-03
 Coeff-Com: -0.732D-03-0.192D-02 0.366D-03-0.574D-03-0.595D-02 0.176D-01
 Coeff-Com:  0.984D-01 0.124D+00-0.190D+00-0.781D+00 0.132D+00 0.161D+01
 Coeff:      0.334D-06 0.126D-05-0.174D-03-0.186D-03-0.148D-03 0.720D-03
 Coeff:     -0.732D-03-0.192D-02 0.366D-03-0.574D-03-0.595D-02 0.176D-01
 Coeff:      0.984D-01 0.124D+00-0.190D+00-0.781D+00 0.132D+00 0.161D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=6.17D-04 DE=-4.29D-08 OVMax= 2.00D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.36D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  2.04D+00  1.70D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00
 E= -2747.58144229485     Delta-E=       -0.000000023091 Rises=F Damp=F
 DIIS: error= 7.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58144229485     IErMin=19 ErrMin= 7.14D-07
 ErrMax= 7.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-09 BMatP= 3.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D-06-0.255D-06 0.139D-03 0.140D-03 0.693D-03 0.185D-02
 Coeff-Com: -0.605D-02-0.128D-01 0.836D-02 0.222D-01-0.536D-02-0.416D-01
 Coeff-Com: -0.623D-01 0.106D+00 0.412D+00-0.133D-01-0.829D+00-0.646D-01
 Coeff-Com:  0.148D+01
 Coeff:      0.601D-06-0.255D-06 0.139D-03 0.140D-03 0.693D-03 0.185D-02
 Coeff:     -0.605D-02-0.128D-01 0.836D-02 0.222D-01-0.536D-02-0.416D-01
 Coeff:     -0.623D-01 0.106D+00 0.412D+00-0.133D-01-0.829D+00-0.646D-01
 Coeff:      0.148D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=4.18D-04 DE=-2.31D-08 OVMax= 1.10D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.29D-07    CP:  1.01D+00  7.15D-02  5.77D-01  1.00D+00  6.35D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  2.05D+00  1.72D+00  1.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2747.58144230057     Delta-E=       -0.000000005722 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230057     IErMin=20 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-06 0.699D-08 0.795D-04 0.928D-04 0.237D-03 0.474D-03
 Coeff-Com: -0.126D-02-0.348D-02 0.205D-02 0.629D-02-0.539D-03-0.143D-01
 Coeff-Com: -0.337D-01-0.451D-02 0.113D+00 0.172D+00-0.155D+00-0.391D+00
 Coeff-Com:  0.184D+00 0.112D+01
 Coeff:      0.113D-06 0.699D-08 0.795D-04 0.928D-04 0.237D-03 0.474D-03
 Coeff:     -0.126D-02-0.348D-02 0.205D-02 0.629D-02-0.539D-03-0.143D-01
 Coeff:     -0.337D-01-0.451D-02 0.113D+00 0.172D+00-0.155D+00-0.391D+00
 Coeff:      0.184D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.13D-07 MaxDP=1.05D-04 DE=-5.72D-09 OVMax= 3.40D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58144230164     Delta-E=       -0.000000001068 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230164     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.16D-11 BMatP= 2.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-06-0.287D-04-0.175D-04-0.189D-03-0.559D-03 0.185D-02
 Coeff-Com:  0.366D-02-0.249D-02-0.615D-02 0.206D-02 0.106D-01 0.111D-01
 Coeff-Com: -0.426D-01-0.114D+00 0.718D-01 0.255D+00-0.127D+00-0.464D+00
 Coeff-Com:  0.370D+00 0.103D+01
 Coeff:     -0.107D-06-0.287D-04-0.175D-04-0.189D-03-0.559D-03 0.185D-02
 Coeff:      0.366D-02-0.249D-02-0.615D-02 0.206D-02 0.106D-01 0.111D-01
 Coeff:     -0.426D-01-0.114D+00 0.718D-01 0.255D+00-0.127D+00-0.464D+00
 Coeff:      0.370D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=6.80D-05 DE=-1.07D-09 OVMax= 1.39D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.44D-07    CP:  1.00D+00
 E= -2747.58144230172     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230172     IErMin=20 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-11 BMatP= 9.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04-0.318D-04-0.985D-04-0.168D-03 0.754D-03 0.141D-02
 Coeff-Com: -0.117D-02-0.263D-02 0.115D-02 0.562D-02 0.808D-02-0.118D-01
 Coeff-Com: -0.483D-01-0.721D-02 0.872D-01 0.327D-01-0.134D+00-0.121D+00
 Coeff-Com:  0.260D+00 0.928D+00
 Coeff:     -0.218D-04-0.318D-04-0.985D-04-0.168D-03 0.754D-03 0.141D-02
 Coeff:     -0.117D-02-0.263D-02 0.115D-02 0.562D-02 0.808D-02-0.118D-01
 Coeff:     -0.483D-01-0.721D-02 0.872D-01 0.327D-01-0.134D+00-0.121D+00
 Coeff:      0.260D+00 0.928D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.96D-05 DE=-7.91D-11 OVMax= 3.10D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.75D-08    CP:  1.00D+00  1.10D+00
 E= -2747.58144230176     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230176     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-05 0.144D-04 0.638D-04-0.210D-03-0.371D-03 0.277D-03
 Coeff-Com:  0.610D-03-0.243D-03-0.108D-02-0.665D-03 0.698D-02 0.156D-01
 Coeff-Com: -0.179D-01-0.404D-01 0.374D-01 0.795D-01-0.111D+00-0.198D+00
 Coeff-Com:  0.166D+00 0.106D+01
 Coeff:     -0.383D-05 0.144D-04 0.638D-04-0.210D-03-0.371D-03 0.277D-03
 Coeff:      0.610D-03-0.243D-03-0.108D-02-0.665D-03 0.698D-02 0.156D-01
 Coeff:     -0.179D-01-0.404D-01 0.374D-01 0.795D-01-0.111D+00-0.198D+00
 Coeff:      0.166D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=4.44D-06 DE=-4.37D-11 OVMax= 1.56D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  1.00D+00  1.12D+00  1.07D+00
 E= -2747.58144230175     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 2.25D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58144230176     IErMin=20 ErrMin= 2.25D-08
 ErrMax= 2.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-12 BMatP= 4.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-05-0.787D-05-0.865D-04-0.461D-04 0.174D-03 0.159D-03
 Coeff-Com: -0.298D-03-0.554D-03-0.165D-03 0.318D-02 0.652D-02-0.619D-02
 Coeff-Com: -0.152D-01 0.857D-02 0.296D-01-0.129D-01-0.811D-01-0.968D-01
 Coeff-Com:  0.283D+00 0.882D+00
 Coeff:      0.335D-05-0.787D-05-0.865D-04-0.461D-04 0.174D-03 0.159D-03
 Coeff:     -0.298D-03-0.554D-03-0.165D-03 0.318D-02 0.652D-02-0.619D-02
 Coeff:     -0.152D-01 0.857D-02 0.296D-01-0.129D-01-0.811D-01-0.968D-01
 Coeff:      0.283D+00 0.882D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=4.28D-06 DE= 1.27D-11 OVMax= 1.00D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.12D+00  9.42D-01  1.47D+00
 E= -2747.58144230178     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.96D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230178     IErMin=20 ErrMin= 1.96D-08
 ErrMax= 1.96D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.86D-13 BMatP= 1.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-05 0.268D-04 0.266D-05-0.281D-04-0.406D-04 0.201D-04
 Coeff-Com:  0.150D-03 0.294D-03-0.927D-03-0.330D-02 0.202D-02 0.888D-02
 Coeff-Com: -0.624D-02-0.180D-01 0.247D-01 0.465D-01-0.518D-01-0.284D+00
 Coeff-Com:  0.753D-01 0.121D+01
 Coeff:      0.136D-05 0.268D-04 0.266D-05-0.281D-04-0.406D-04 0.201D-04
 Coeff:      0.150D-03 0.294D-03-0.927D-03-0.330D-02 0.202D-02 0.888D-02
 Coeff:     -0.624D-02-0.180D-01 0.247D-01 0.465D-01-0.518D-01-0.284D+00
 Coeff:      0.753D-01 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=2.78D-06 DE=-2.91D-11 OVMax= 1.09D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.10D+00  9.38D-01  1.73D+00  1.78D+00
 E= -2747.58144230176     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58144230178     IErMin=20 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-13 BMatP= 6.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-04 0.311D-04-0.744D-04-0.894D-04 0.136D-03 0.277D-03
 Coeff-Com:  0.738D-04-0.159D-02-0.348D-02 0.352D-02 0.841D-02-0.582D-02
 Coeff-Com: -0.169D-01 0.120D-01 0.472D-01 0.309D-01-0.193D+00-0.396D+00
 Coeff-Com:  0.253D+00 0.126D+01
 Coeff:      0.383D-04 0.311D-04-0.744D-04-0.894D-04 0.136D-03 0.277D-03
 Coeff:      0.738D-04-0.159D-02-0.348D-02 0.352D-02 0.841D-02-0.582D-02
 Coeff:     -0.169D-01 0.120D-01 0.472D-01 0.309D-01-0.193D+00-0.396D+00
 Coeff:      0.253D+00 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=3.24D-06 DE= 2.00D-11 OVMax= 1.25D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.13D-09    CP:  1.00D+00  1.08D+00  9.15D-01  1.99D+00  2.63D+00
                    CP:  1.87D+00
 E= -2747.58144230175     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58144230178     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-13 BMatP= 4.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.206D-04-0.122D-04 0.253D-04-0.125D-04-0.227D-03
 Coeff-Com:  0.577D-03 0.211D-02-0.199D-02-0.634D-02 0.671D-02 0.138D-01
 Coeff-Com: -0.253D-01-0.415D-01 0.637D-01 0.300D+00-0.104D+00-0.136D+01
 Coeff-Com: -0.567D-01 0.221D+01
 Coeff:      0.194D-04-0.206D-04-0.122D-04 0.253D-04-0.125D-04-0.227D-03
 Coeff:      0.577D-03 0.211D-02-0.199D-02-0.634D-02 0.671D-02 0.138D-01
 Coeff:     -0.253D-01-0.415D-01 0.637D-01 0.300D+00-0.104D+00-0.136D+01
 Coeff:     -0.567D-01 0.221D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.93D-08 MaxDP=4.87D-06 DE= 1.09D-11 OVMax= 2.40D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.06D+00  8.29D-01  2.53D+00  3.00D+00
                    CP:  2.80D+00  2.58D+00
 E= -2747.58144230180     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 5.22D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230180     IErMin=20 ErrMin= 5.22D-09
 ErrMax= 5.22D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.05D-14 BMatP= 2.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-05 0.431D-05-0.213D-04-0.535D-04-0.442D-04 0.578D-03
 Coeff-Com:  0.140D-02-0.183D-02-0.373D-02 0.364D-02 0.879D-02-0.964D-02
 Coeff-Com: -0.275D-01-0.164D-02 0.145D+00 0.158D+00-0.391D+00-0.585D+00
 Coeff-Com:  0.426D+00 0.128D+01
 Coeff:      0.564D-05 0.431D-05-0.213D-04-0.535D-04-0.442D-04 0.578D-03
 Coeff:      0.140D-02-0.183D-02-0.373D-02 0.364D-02 0.879D-02-0.964D-02
 Coeff:     -0.275D-01-0.164D-02 0.145D+00 0.158D+00-0.391D+00-0.585D+00
 Coeff:      0.426D+00 0.128D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=1.83D-06 DE=-5.46D-11 OVMax= 1.38D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.83D-09    CP:  1.00D+00  1.06D+00  8.28D-01  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00
 E= -2747.58144230185     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.76D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58144230185     IErMin=20 ErrMin= 1.76D-09
 ErrMax= 1.76D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-14 BMatP= 7.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-05-0.121D-04-0.362D-04-0.988D-05 0.899D-04 0.238D-03
 Coeff-Com: -0.772D-04-0.240D-03-0.460D-03 0.523D-03 0.199D-02-0.132D-02
 Coeff-Com: -0.125D-01-0.653D-02 0.706D-01 0.115D+00-0.202D+00-0.258D+00
 Coeff-Com:  0.450D+00 0.843D+00
 Coeff:      0.759D-05-0.121D-04-0.362D-04-0.988D-05 0.899D-04 0.238D-03
 Coeff:     -0.772D-04-0.240D-03-0.460D-03 0.523D-03 0.199D-02-0.132D-02
 Coeff:     -0.125D-01-0.653D-02 0.706D-01 0.115D+00-0.202D+00-0.258D+00
 Coeff:      0.450D+00 0.843D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.05D-09 MaxDP=7.60D-07 DE=-4.46D-11 OVMax= 3.21D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58144230     A.U. after   29 cycles
            NFock= 29  Conv=0.61D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739186443141D+03 PE=-9.666496893823D+03 EE= 2.599841063975D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed Jul 14 23:16:35 2021, MaxMem=  4294967296 cpu:      4246.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14277778D+03


 **** Warning!!: The largest beta MO coefficient is  0.14845725D+03

 Leave Link  801 at Wed Jul 14 23:16:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 23:16:35 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 23:16:36 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 23:21:12 2021, MaxMem=  4294967296 cpu:      4366.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.54D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.23D+00 5.92D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-03 7.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-05 4.94D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-07 4.63D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-09 5.11D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-11 5.10D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-13 3.25D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.43D-15 4.91D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D-16 1.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 14 23:39:05 2021, MaxMem=  4294967296 cpu:     17159.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Jul 14 23:39:14 2021, MaxMem=  4294967296 cpu:       139.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 14 23:39:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 14 23:42:53 2021, MaxMem=  4294967296 cpu:      3503.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.21402466D-01 5.92828153D+00-4.80378619D+00
 Polarizability= 1.66604423D+02-1.11889267D-01 1.60885095D+02
                -4.50027680D+00-4.42533986D+00 1.37891385D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000230964    0.000273798   -0.000146108
      2        6           0.000454367   -0.000441919    0.000652855
      3        1          -0.000037543   -0.000068326    0.000410513
      4        1          -0.000218793    0.000037641   -0.000084904
      5        1           0.000323927   -0.000154801   -0.000140296
      6        6          -0.000046925    0.001007896   -0.000600493
      7        8           0.000437592   -0.000682001    0.000328030
      8        8          -0.000462677   -0.000724897    0.000285099
      9        1           0.000326196    0.000334297   -0.000016237
     10        7           0.001044670    0.001366545    0.009440444
     11        1           0.000118674   -0.000166748   -0.000031363
     12        1           0.000017750    0.000245129    0.000742187
     13        1           0.000622165   -0.000451075    0.000408740
     14        1          -0.002061464    0.000616845    0.000741738
     15        6           0.001134658    0.000215756   -0.000764010
     16        1           0.000335480    0.000805999    0.001072597
     17        1           0.000445343   -0.000096380   -0.001149930
     18        6           0.000136500   -0.000066675   -0.000773653
     19        1          -0.000948871   -0.000474040   -0.000587902
     20        8           0.000450168    0.000876344   -0.000252092
     21        6           0.000604297    0.000588009    0.000888381
     22        7          -0.001174591    0.000749583   -0.001312614
     23        1           0.001106345   -0.000030941    0.001374181
     24        8           0.000030135   -0.000260643   -0.000141162
     25        1          -0.001040215   -0.000632381   -0.000037163
     26        1           0.000278996    0.000164587    0.000579433
     27       29          -0.001760343   -0.002918122   -0.009854680
     28       17           0.000115124   -0.000113481   -0.001031593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009854680 RMS     0.001661214
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 14 23:42:54 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.044568469 RMS     0.005258861
 Search for a local minimum.
 Step number  15 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52589D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.65D-03 DEPred=-4.92D-03 R= 7.42D-01
 TightC=F SS=  1.41D+00  RLast= 5.34D-01 DXNew= 5.0454D+00 1.6032D+00
 Trust test= 7.42D-01 RLast= 5.34D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00318   0.00048   0.00136   0.00247   0.00415
     Eigenvalues ---    0.00467   0.00633   0.00689   0.01218   0.01331
     Eigenvalues ---    0.01807   0.02402   0.02709   0.03270   0.03918
     Eigenvalues ---    0.03996   0.04057   0.04189   0.04249   0.04542
     Eigenvalues ---    0.04753   0.04880   0.05076   0.05281   0.05535
     Eigenvalues ---    0.05849   0.05968   0.06041   0.06630   0.07028
     Eigenvalues ---    0.07410   0.07652   0.09096   0.09650   0.10731
     Eigenvalues ---    0.12285   0.12545   0.13254   0.13381   0.15638
     Eigenvalues ---    0.15840   0.16375   0.16874   0.17265   0.17639
     Eigenvalues ---    0.17824   0.18139   0.19661   0.20681   0.22213
     Eigenvalues ---    0.23302   0.24215   0.25223   0.26808   0.27648
     Eigenvalues ---    0.31238   0.32226   0.33485   0.34392   0.35582
     Eigenvalues ---    0.36004   0.36221   0.36267   0.36377   0.36525
     Eigenvalues ---    0.36864   0.37163   0.38343   0.46140   0.47155
     Eigenvalues ---    0.47984   0.49508   0.52570   0.55671   0.55974
     Eigenvalues ---    0.85357   0.86748   3.29071
 Eigenvalue     1 is  -3.18D-03 should be greater than     0.000000 Eigenvector:
                          D26       D27       D10       D14       D59
   1                   -0.33572  -0.28288   0.25582   0.24459  -0.24042
                          D12       D22       R25       D61       D11
   1                    0.22476  -0.22144   0.20942  -0.19443   0.17007
 RFO step:  Lambda=-5.30337878D-03 EMin=-3.18364092D-03
 Quintic linear search produced a step of -0.15720.
 Iteration  1 RMS(Cart)=  0.28817406 RMS(Int)=  0.03539971
 Iteration  2 RMS(Cart)=  0.15702451 RMS(Int)=  0.00758444
 Iteration  3 RMS(Cart)=  0.01097002 RMS(Int)=  0.00094587
 Iteration  4 RMS(Cart)=  0.00004340 RMS(Int)=  0.00094567
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00094567
 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88887  -0.00002   0.00073  -0.00242  -0.00168   2.88719
    R2        2.04835   0.00008  -0.00048   0.00028  -0.00020   2.04815
    R3        2.04904   0.00002  -0.00038   0.00034  -0.00004   2.04899
    R4        2.05159   0.00004  -0.00022   0.00514   0.00493   2.05652
    R5        2.85964   0.00728  -0.00007  -0.00977  -0.00984   2.84979
    R6        2.78217  -0.00474  -0.00134  -0.00702  -0.00837   2.77380
    R7        2.05379   0.00004  -0.00014   0.00144   0.00130   2.05509
    R8        2.30519   0.01089   0.00007  -0.00036  -0.00029   2.30490
    R9        2.45874   0.00017   0.00016   0.00013   0.00029   2.45903
   R10        3.79724   0.00339  -0.00909   0.06377   0.05468   3.85193
   R11        1.81481   0.00011  -0.00007   0.00149   0.00142   1.81622
   R12        1.91261   0.00012  -0.00021   0.00073   0.00052   1.91313
   R13        1.90911  -0.00039  -0.00027  -0.00060  -0.00087   1.90823
   R14        2.05728   0.00012   0.00056   0.00390   0.00446   2.06174
   R15        2.88155   0.00041   0.00057  -0.00063  -0.00006   2.88149
   R16        3.87023   0.00048  -0.00287   0.01882   0.01693   3.88716
   R17        2.87521   0.00009  -0.00015   0.00658   0.00604   2.88124
   R18        2.77708   0.00042  -0.00249   0.00561   0.00222   2.77930
   R19        2.04923   0.00004  -0.00017   0.00034   0.00017   2.04939
   R20        2.05191  -0.00022  -0.00040   0.00410   0.00370   2.05561
   R21        2.05265   0.00012   0.00027   0.00117   0.00144   2.05409
   R22        1.91237   0.00023  -0.00094   0.00057  -0.00015   1.91222
   R23        3.03720   0.00026  -0.00557   0.01412   0.00746   3.04466
   R24        2.28937   0.00014   0.00049  -0.00240  -0.00171   2.28765
   R25        4.26644   0.00093  -0.01446   0.21887   0.20483   4.47128
   R26        2.47661  -0.00014  -0.00100   0.00576   0.00476   2.48138
   R27        1.90970   0.00009  -0.00054   0.00198   0.00257   1.91227
   R28        3.82695   0.00182  -0.00313   0.04506   0.04147   3.86842
   R29        1.81293  -0.00001  -0.00003  -0.00113  -0.00116   1.81176
   R30        4.33648   0.00065  -0.00369  -0.08704  -0.09073   4.24575
    A1        1.94421  -0.00010   0.00139  -0.02391  -0.02262   1.92159
    A2        1.90446  -0.00018   0.00067   0.01345   0.01416   1.91862
    A3        1.93552   0.00015  -0.00088  -0.00772  -0.00875   1.92676
    A4        1.88470   0.00004   0.00071   0.00235   0.00316   1.88785
    A5        1.89307   0.00000  -0.00125   0.00215   0.00061   1.89369
    A6        1.90074   0.00009  -0.00066   0.01468   0.01400   1.91474
    A7        1.92883  -0.00469  -0.00221  -0.07148  -0.07356   1.85527
    A8        1.93751  -0.00304   0.00087   0.00787   0.00775   1.94526
    A9        1.90974   0.00252   0.00136   0.02258   0.02452   1.93426
   A10        1.86386   0.01073   0.00239  -0.00270  -0.00111   1.86276
   A11        1.89508  -0.00214  -0.00119   0.04241   0.04163   1.93671
   A12        1.92807  -0.00334  -0.00129   0.00089  -0.00080   1.92727
   A13        2.11324   0.03321   0.00452  -0.01586  -0.01213   2.10110
   A14        2.09329  -0.01669  -0.00327   0.00557   0.00148   2.09476
   A15        2.07615  -0.01654  -0.00148   0.00816   0.00584   2.08199
   A16        2.00954   0.04457   0.00970   0.01607   0.02577   2.03531
   A17        1.98741   0.00002  -0.00126  -0.00574  -0.00700   1.98041
   A18        1.91717  -0.00037  -0.00105   0.01174   0.01069   1.92786
   A19        1.91729  -0.00132   0.00056  -0.00628  -0.00573   1.91156
   A20        1.84018   0.00022   0.00046   0.01033   0.01077   1.85095
   A21        1.90722  -0.00003  -0.00192  -0.01542  -0.01797   1.88924
   A22        2.35388  -0.00017   0.00073  -0.01905  -0.02000   2.33388
   A23        1.81025   0.00023  -0.00122   0.01995   0.01774   1.82799
   A24        1.87344  -0.00013   0.00016  -0.00854  -0.00746   1.86598
   A25        1.67847  -0.00013   0.00755  -0.03016  -0.02298   1.65549
   A26        2.01390  -0.00007   0.00137  -0.00597  -0.00249   2.01141
   A27        1.99077   0.00012   0.00339  -0.00914  -0.00626   1.98451
   A28        1.70411   0.00016  -0.00652   0.05345   0.04714   1.75124
   A29        1.85517  -0.00011  -0.00225   0.02170   0.01806   1.87323
   A30        1.91041  -0.00001   0.00100  -0.00392  -0.00292   1.90749
   A31        1.93703   0.00031  -0.00068   0.00085   0.00016   1.93719
   A32        1.95819  -0.00004   0.00198  -0.00388  -0.00190   1.95629
   A33        1.86856  -0.00018   0.00088  -0.00766  -0.00679   1.86178
   A34        1.87744   0.00004  -0.00224   0.00663   0.00439   1.88183
   A35        1.90910  -0.00014  -0.00103   0.00792   0.00689   1.91599
   A36        1.16718  -0.00014   0.00220  -0.01086  -0.00881   1.15837
   A37        1.93693   0.00039   0.00055   0.00265  -0.00017   1.93676
   A38        2.10940   0.00019  -0.00205   0.01118   0.00577   2.11517
   A39        2.08344   0.00009   0.00149  -0.00145   0.00166   2.08509
   A40        2.08933  -0.00027   0.00056  -0.01051  -0.00840   2.08094
   A41        1.91818  -0.00032   0.00354  -0.01412  -0.01077   1.90742
   A42        1.95363   0.00037  -0.00408   0.07105   0.06583   2.01946
   A43        1.82102  -0.00010  -0.00030  -0.03879  -0.03992   1.78110
   A44        2.00905   0.00010   0.00421  -0.04199  -0.03594   1.97311
   A45        1.98558  -0.00007  -0.00211   0.00896   0.00685   1.99243
   A46        1.58324   0.00040  -0.00444   0.10739   0.10421   1.68746
   A47        1.66775  -0.00082   0.00129  -0.07205  -0.07220   1.59555
   A48        1.32310  -0.00046   0.00110  -0.02454  -0.02634   1.29677
   A49        1.85083  -0.00029   0.00875   0.03045   0.03813   1.88896
   A50        1.65272  -0.00044   0.00473  -0.05530  -0.05006   1.60266
   A51        2.90635  -0.00006  -0.00334   0.08285   0.07787   2.98422
   A52        3.26120  -0.00127   0.00354  -0.11623  -0.11250   3.14870
    D1       -0.93392   0.00386   0.00499  -0.13104  -0.12596  -1.05988
    D2       -2.99868  -0.00457   0.00289  -0.08708  -0.08439  -3.08307
    D3        1.15199  -0.00008   0.00301  -0.10863  -0.10581   1.04618
    D4       -3.01312   0.00398   0.00280  -0.12787  -0.12484  -3.13796
    D5        1.20530  -0.00445   0.00070  -0.08390  -0.08327   1.12203
    D6       -0.92721   0.00005   0.00082  -0.10545  -0.10470  -1.03191
    D7        1.17638   0.00390   0.00373  -0.14985  -0.14585   1.03053
    D8       -0.88838  -0.00453   0.00164  -0.10589  -0.10428  -0.99267
    D9       -3.02090  -0.00004   0.00176  -0.12744  -0.12571   3.13658
   D10       -1.83866   0.00144   0.00075   0.23213   0.23215  -1.60650
   D11        1.26820   0.00061  -0.00459   0.16040   0.15533   1.42353
   D12        0.27056   0.00167   0.00198   0.19891   0.20102   0.47158
   D13       -2.90578   0.00084  -0.00336   0.12718   0.12420  -2.78157
   D14        2.34980   0.00251   0.00113   0.22106   0.22241   2.57221
   D15       -0.82654   0.00168  -0.00421   0.14934   0.14559  -0.68094
   D16       -2.55729   0.00063  -0.00407  -0.11404  -0.11826  -2.67555
   D17       -0.54075  -0.00007  -0.00380  -0.09844  -0.10238  -0.64313
   D18        1.62222   0.00139  -0.00338  -0.02993  -0.03320   1.58903
   D19       -2.64442   0.00069  -0.00311  -0.01433  -0.01731  -2.66173
   D20       -0.43548  -0.00050  -0.00264  -0.07955  -0.08217  -0.51765
   D21        1.58107  -0.00120  -0.00236  -0.06395  -0.06629   1.51478
   D22       -0.01080   0.00118  -0.00141  -0.20047  -0.20184  -0.21264
   D23       -3.11799   0.00202   0.00395  -0.12940  -0.12549   3.03970
   D24        0.10157  -0.00046   0.01019   0.02773   0.03826   0.13983
   D25       -3.07403  -0.00028   0.00521  -0.04295  -0.03808  -3.11210
   D26        1.87341  -0.00113  -0.00482  -0.40319  -0.40483   1.46858
   D27       -2.55631  -0.00141   0.00355  -0.36428  -0.36392  -2.92023
   D28       -1.45654   0.00079  -0.01724   0.16250   0.14492  -1.31161
   D29        0.60215   0.00075  -0.01594   0.15116   0.13489   0.73704
   D30        2.74385   0.00077  -0.01636   0.15928   0.14258   2.88644
   D31        1.02428   0.00047  -0.01198   0.10804   0.09568   1.11996
   D32        3.08297   0.00044  -0.01069   0.09670   0.08564  -3.11457
   D33       -1.05851   0.00045  -0.01111   0.10481   0.09333  -0.96518
   D34        2.79570   0.00057  -0.01518   0.15172   0.13656   2.93226
   D35       -1.42879   0.00053  -0.01388   0.14038   0.12653  -1.30227
   D36        0.71291   0.00055  -0.01430   0.14849   0.13422   0.84713
   D37        0.64011   0.00068  -0.01619   0.13441   0.11890   0.75902
   D38        2.69880   0.00065  -0.01489   0.12308   0.10887   2.80767
   D39       -1.44268   0.00066  -0.01531   0.13119   0.11656  -1.32612
   D40        0.49077  -0.00083   0.01741  -0.13684  -0.11884   0.37192
   D41       -1.69395  -0.00047   0.00984  -0.05667  -0.04707  -1.74101
   D42        2.55212  -0.00039   0.00832  -0.05445  -0.04816   2.50396
   D43        1.52405   0.00052  -0.00687  -0.01468  -0.02235   1.50170
   D44       -1.56902   0.00031  -0.00696   0.00428  -0.00271  -1.57173
   D45       -2.67396   0.00060  -0.00934  -0.02337  -0.03385  -2.70782
   D46        0.51615   0.00039  -0.00943  -0.00442  -0.01421   0.50194
   D47       -0.91845   0.00051  -0.00387  -0.03164  -0.03647  -0.95492
   D48        2.27166   0.00030  -0.00395  -0.01268  -0.01682   2.25484
   D49       -0.44846   0.00061  -0.00569  -0.02203  -0.02907  -0.47753
   D50        2.74166   0.00040  -0.00578  -0.00308  -0.00943   2.73223
   D51        1.03258  -0.00054   0.01519  -0.11388  -0.09885   0.93373
   D52       -1.22280  -0.00070   0.00994  -0.10265  -0.09436  -1.31716
   D53       -1.08292  -0.00048   0.01535  -0.08247  -0.06727  -1.15019
   D54        2.94489  -0.00064   0.01010  -0.07124  -0.06278   2.88211
   D55        2.96108  -0.00038   0.01289  -0.08536  -0.07391   2.88717
   D56        0.70570  -0.00054   0.00764  -0.07413  -0.06942   0.63628
   D57        0.00116  -0.00036  -0.00024   0.11930   0.11885   0.12001
   D58        3.09407  -0.00014  -0.00013   0.10053   0.09952  -3.08959
   D59       -2.70666  -0.00130   0.00780  -0.25229  -0.24294  -2.94959
   D60        0.31533  -0.00003   0.00425  -0.13605  -0.13044   0.18489
   D61        1.90123  -0.00056   0.00758  -0.20975  -0.20332   1.69792
   D62       -0.10036   0.00065  -0.01025  -0.00784  -0.01847  -0.11883
   D63        3.08919   0.00043  -0.01026   0.01028   0.00040   3.08958
   D64       -0.55927   0.00031  -0.00707   0.11207   0.10455  -0.45473
   D65       -2.39856   0.00052  -0.01502   0.06778   0.05138  -2.34719
   D66        1.51336   0.00038  -0.00926   0.13765   0.12734   1.64070
   D67       -0.32593   0.00058  -0.01721   0.09336   0.07417  -0.25176
   D68       -2.76614   0.00036  -0.01194   0.10475   0.09306  -2.67308
   D69        1.67775   0.00056  -0.01990   0.06047   0.03989   1.71764
         Item               Value     Threshold  Converged?
 Maximum Force            0.044568     0.000450     NO 
 RMS     Force            0.005259     0.000300     NO 
 Maximum Displacement     1.387606     0.001800     NO 
 RMS     Displacement     0.419133     0.001200     NO 
 Predicted change in Energy=-5.310082D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 14 23:42:56 2021, MaxMem=  4294967296 cpu:        36.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.816429    2.064281    0.998595
      2          6           0       -3.990046    1.130330    1.289511
      3          1           0       -1.885821    1.598482    1.301415
      4          1           0       -2.930509    2.986341    1.557573
      5          1           0       -2.761943    2.284710   -0.065717
      6          6           0       -3.747388   -0.118975    0.480464
      7          8           0       -4.212039   -0.226963   -0.642079
      8          8           0       -2.938573   -1.036017    0.925587
      9          1           0       -2.643217   -0.881132    1.826974
     10          7           0       -5.258457    1.699149    0.818225
     11          1           0       -4.047987    0.901327    2.351052
     12          1           0       -6.031935    1.338967    1.363131
     13          1           0       -5.255260    2.698296    0.964447
     14          1           0       -6.126792    4.337624   -0.661404
     15          6           0       -6.127073    4.054943   -1.715170
     16          1           0       -7.926916    5.041869   -2.331909
     17          1           0       -6.577194    6.129253   -2.152676
     18          6           0       -6.859795    5.137819   -2.499753
     19          1           0       -6.950124    2.490697   -2.767293
     20          8           0       -4.086081    2.826653   -1.881272
     21          6           0       -4.654721    3.878602   -2.069797
     22          7           0       -6.760409    2.730441   -1.802678
     23          1           0       -7.664224    2.761477   -1.348635
     24          8           0       -3.970413    4.906258   -2.516837
     25          1           0       -6.682782    5.058220   -3.569262
     26          1           0       -4.499964    5.688095   -2.682655
     27         29           0       -5.608802    1.153234   -1.188878
     28         17           0       -6.185057   -0.061072   -2.989240
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527834   0.000000
     3  H    1.083836   2.155707   0.000000
     4  H    1.084281   2.153892   1.755888   0.000000
     5  H    1.088263   2.162746   1.762824   1.776449   0.000000
     6  C    2.429352   1.508046   2.662527   3.386803   2.654640
     7  O    3.144732   2.371195   3.538462   4.099525   2.956936
     8  O    3.103562   2.435384   2.861838   4.071711   3.470030
     9  H    3.064583   2.479677   2.645439   3.887474   3.690383
    10  N    2.475754   1.467832   3.408560   2.760949   2.712345
    11  H    2.167565   1.087506   2.502544   2.495125   3.067316
    12  H    3.316391   2.053840   4.154687   3.517170   3.691731
    13  H    2.520126   2.040820   3.560373   2.416450   2.729270
    14  H    4.345364   4.319547   5.416769   4.118986   3.986415
    15  C    4.720977   4.706204   5.755189   4.697955   4.144698
    16  H    6.787884   6.626746   7.845559   6.657128   6.278097
    17  H    6.371644   6.597818   7.380217   6.078005   5.804485
    18  C    6.167162   6.217230   7.191398   6.044009   5.554922
    19  H    5.608135   5.202914   6.557255   5.925152   4.988166
    20  O    3.238342   3.597304   4.059439   3.631322   2.311554
    21  C    4.010749   4.390870   4.922482   4.114226   3.184249
    22  N    4.883224   4.449370   5.888831   5.101461   4.382172
    23  H    5.431086   4.808330   6.462606   5.559197   5.089749
    24  O    4.665487   5.361557   5.464975   4.622586   3.786938
    25  H    6.691612   6.803441   7.661861   6.682565   5.944759
    26  H    5.433039   6.067234   6.279449   5.267086   4.631642
    27  Cu   3.662293   2.960288   4.501154   4.251649   3.262872
    28  Cl   5.636276   4.954313   6.296608   6.368069   5.076158
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219700   0.000000
     8  O    1.301262   2.175745   0.000000
     9  H    1.900832   2.997560   0.961105   0.000000
    10  N    2.388093   2.633892   3.588108   3.809843   0.000000
    11  H    2.151853   3.202934   2.648782   2.329205   2.109814
    12  H    2.850237   3.128103   3.924396   4.077671   1.012384
    13  H    3.231862   3.496623   4.394728   4.514313   1.009794
    14  H    5.179450   4.949960   6.446650   6.750017   3.147198
    15  C    5.282547   4.811818   6.561860   7.003490   3.566841
    16  H    7.211949   6.664564   8.510907   8.960788   5.312042
    17  H    7.347215   6.948189   8.605600   8.969909   5.494646
    18  C    6.797254   6.264379   8.076211   8.528063   5.039614
    19  H    5.255077   4.404465   6.493659   7.143246   4.042799
    20  O    3.790677   3.297883   4.910749   5.438806   3.151669
    21  C    4.827806   4.369211   6.005912   6.471943   3.668131
    22  N    4.733941   4.072764   6.019640   6.570319   3.191951
    23  H    5.194633   4.620343   6.474938   6.968759   3.407571
    24  O    5.855469   5.470196   6.944466   7.356903   4.802837
    25  H    7.198623   6.527336   8.447632   8.984061   5.706321
    26  H    6.655355   6.263765   7.789161   8.181625   5.361264
    27  Cu   2.805366   2.038351   4.048938   4.693474   2.109319
    28  Cl   4.240805   3.070746   5.178421   6.034322   4.295783
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.259107   0.000000
    13  H    2.570852   1.615533   0.000000
    14  H    5.020404   3.619348   2.467865   0.000000
    15  C    5.549960   4.106278   3.127443   1.091024   0.000000
    16  H    7.356650   5.563789   4.847272   2.554799   2.143321
    17  H    7.349263   5.966996   4.820314   2.374171   2.167205
    18  C    7.027406   5.480739   4.530617   2.134744   1.524819
    19  H    6.094747   4.385197   4.103845   2.919552   2.056998
    20  O    4.649828   4.065183   3.079216   2.817022   2.387872
    21  C    5.364346   4.486810   3.310651   2.088364   1.524688
    22  N    5.287377   3.534009   3.150157   2.070511   1.470741
    23  H    5.497728   3.470098   3.340277   2.306562   2.042116
    24  O    6.304112   5.659469   4.318016   2.901025   2.453281
    25  H    7.698832   6.211678   5.306748   3.046969   2.180145
    26  H    6.961008   6.134348   4.776057   2.925029   2.500138
    27  Cu   3.876945   2.593509   2.673764   3.269080   2.994246
    28  Cl   5.831980   4.574570   4.910221   4.977021   4.309083
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742492   0.000000
    18  C    1.084493   1.087781   0.000000
    19  H    2.766254   3.708897   2.662141   0.000000
    20  O    4.456711   4.145657   3.662991   3.016727   0.000000
    21  C    3.482693   2.961114   2.575430   2.771579   1.210575
    22  N    2.642636   3.421694   2.508239   1.011904   2.677212
    23  H    2.497203   3.629054   2.760286   1.611164   3.618157
    24  O    3.963143   2.902350   2.898697   3.844000   2.177631
    25  H    1.754760   1.779038   1.086977   2.703110   3.817336
    26  H    3.504944   2.188694   2.430033   4.029119   3.000227
    27  Cu   4.669225   5.160180   4.377248   2.465633   2.366098
    28  Cl   5.431957   6.258892   5.265295   2.673221   3.737947
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.413203   0.000000
    23  H    3.290160   1.011929   0.000000
    24  O    1.313087   3.609471   4.428208   0.000000
    25  H    2.784407   2.923252   3.342072   2.913354   0.000000
    26  H    1.916718   3.825139   4.511900   0.958743   2.438751
    27  Cu   3.018927   2.047079   2.614714   4.304995   4.697721
    28  Cl   4.325313   3.087312   3.584173   5.459137   5.176032
                   26         27         28
    26  H    0.000000
    27  Cu   4.901617   0.000000
    28  Cl   5.998870   2.246756   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.30D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.766216    2.471707    0.230678
      2          6           0       -2.162337    1.368468   -0.749234
      3          1           0       -2.641559    2.834370    0.756938
      4          1           0       -1.326562    3.303873   -0.307717
      5          1           0       -1.056016    2.091860    0.962558
      6          6           0       -2.765051    0.262333    0.079865
      7          8           0       -2.067065   -0.647359    0.495728
      8          8           0       -4.007143    0.336879    0.460563
      9          1           0       -4.485973    1.069373    0.063202
     10          7           0       -0.987711    0.800435   -1.421634
     11          1           0       -2.876147    1.739366   -1.481066
     12          1           0       -1.244909    0.424370   -2.325705
     13          1           0       -0.316603    1.532483   -1.604401
     14          1           0        2.120300    1.281844   -1.306008
     15          6           0        2.468628    0.548066   -0.577605
     16          1           0        4.242713   -0.113176   -1.582199
     17          1           0        4.434986    1.431770   -0.799607
     18          6           0        3.985954    0.447093   -0.689843
     19          1           0        2.176255   -1.474853   -0.346175
     20          8           0        0.835214    0.775925    1.149234
     21          6           0        1.948027    1.054905    0.762829
     22          7           0        1.768893   -0.711779   -0.871271
     23          1           0        1.904796   -0.950427   -1.845221
     24          8           0        2.689228    1.870068    1.477202
     25          1           0        4.425664   -0.064751    0.162326
     26          1           0        3.571857    2.005438    1.128163
     27         29           0       -0.192836   -0.793802   -0.292116
     28         17           0        0.078781   -2.841847    0.590861
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6898179      0.3900102      0.2976756
 Leave Link  202 at Wed Jul 14 23:42:56 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.2949999286 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2114
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       6.10%
 GePol: Cavity surface area                          =    285.459 Ang**2
 GePol: Cavity volume                                =    301.542 Ang**3
 Leave Link  301 at Wed Jul 14 23:42:56 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.13D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.01D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 14 23:42:57 2021, MaxMem=  4294967296 cpu:        12.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 14 23:42:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999619    0.017225    0.019337    0.009551 Ang=   3.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04962851865    
 Leave Link  401 at Wed Jul 14 23:43:04 2021, MaxMem=  4294967296 cpu:       106.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13406988.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.13D-15 for   1665    486.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for    685.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.58D-12 for   1518   1514.
 E= -2747.16962905429    
 DIIS: error= 8.28D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.16962905429     IErMin= 1 ErrMin= 8.28D-02
 ErrMax= 8.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D+01 BMatP= 1.19D+01
 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.81D-02 MaxDP=6.99D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.96D-02    CP:  1.41D+00
 E= -2745.25610214961     Delta-E=        1.913526904688 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.68D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.16962905429     IErMin= 2 ErrMin= 6.68D-02
 ErrMax= 6.68D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D+01 BMatP= 1.19D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D+00 0.388D+00
 Coeff:      0.612D+00 0.388D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 Gap=     0.811 Goal=   None    Shift=    0.000
 RMSDP=1.94D-01 MaxDP=1.88D+01 DE= 1.91D+00 OVMax= 5.40D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-01    CP:  2.90D+00 -4.37D-01
 E= -2746.20532077716     Delta-E=       -0.949218627556 Rises=F Damp=F
 DIIS: error= 6.68D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.16962905429     IErMin= 3 ErrMin= 6.68D-02
 ErrMax= 6.68D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D+01 BMatP= 1.19D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D+00 0.395D+00 0.495D+00
 Coeff:      0.110D+00 0.395D+00 0.495D+00
 Gap=     0.376 Goal=   None    Shift=    0.000
 Gap=     0.120 Goal=   None    Shift=    0.000
 RMSDP=1.50D-01 MaxDP=1.67D+01 DE=-9.49D-01 OVMax= 2.93D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.32D-02    CP:  1.17D+00  1.14D-03  2.31D-01
 E= -2747.54249348009     Delta-E=       -1.337172702927 Rises=F Damp=F
 DIIS: error= 4.85D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54249348009     IErMin= 4 ErrMin= 4.85D-03
 ErrMax= 4.85D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.33D-02 BMatP= 1.19D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-02 0.380D-01 0.755D-02 0.951D+00
 Coeff:      0.331D-02 0.380D-01 0.755D-02 0.951D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=1.33D-02 MaxDP=1.57D+00 DE=-1.34D+00 OVMax= 1.26D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.12D-03    CP:  1.05D+00  5.98D-02  1.53D-01  9.79D-01
 E= -2747.56953339537     Delta-E=       -0.027039915282 Rises=F Damp=F
 DIIS: error= 1.92D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56953339537     IErMin= 5 ErrMin= 1.92D-03
 ErrMax= 1.92D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-02 BMatP= 8.33D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-03-0.493D-02 0.120D-02 0.352D+00 0.652D+00
 Coeff:     -0.296D-03-0.493D-02 0.120D-02 0.352D+00 0.652D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.63D-03 MaxDP=5.25D-01 DE=-2.70D-02 OVMax= 2.63D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-03    CP:  1.10D+00  3.65D-02  1.74D-01  1.01D+00  1.07D+00
 E= -2747.57733939601     Delta-E=       -0.007806000638 Rises=F Damp=F
 DIIS: error= 2.18D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57733939601     IErMin= 5 ErrMin= 1.92D-03
 ErrMax= 2.18D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-02 BMatP= 3.69D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-04-0.848D-02 0.191D-01 0.765D-02 0.216D+00 0.766D+00
 Coeff:     -0.375D-04-0.848D-02 0.191D-01 0.765D-02 0.216D+00 0.766D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.43D-03 MaxDP=5.02D-01 DE=-7.81D-03 OVMax= 1.58D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.86D-04    CP:  1.14D+00  7.84D-03  2.00D-01  1.03D+00  1.10D+00
                    CP:  1.33D+00
 E= -2747.57983559922     Delta-E=       -0.002496203212 Rises=F Damp=F
 DIIS: error= 1.13D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57983559922     IErMin= 7 ErrMin= 1.13D-03
 ErrMax= 1.13D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.63D-03 BMatP= 1.42D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-04-0.416D-02 0.154D-01-0.759D-01-0.785D-01 0.187D+00
 Coeff-Com:  0.956D+00
 Coeff:     -0.202D-04-0.416D-02 0.154D-01-0.759D-01-0.785D-01 0.187D+00
 Coeff:      0.956D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.25D-03 MaxDP=3.88D-01 DE=-2.50D-03 OVMax= 1.59D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.12D-04    CP:  1.17D+00 -1.12D-02  2.20D-01  1.04D+00  1.08D+00
                    CP:  1.49D+00  1.63D+00
 E= -2747.58072578189     Delta-E=       -0.000890182670 Rises=F Damp=F
 DIIS: error= 3.39D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58072578189     IErMin= 8 ErrMin= 3.39D-04
 ErrMax= 3.39D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.68D-04 BMatP= 3.63D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-04-0.334D-05 0.197D-02-0.696D-02-0.592D-01-0.210D+00
 Coeff-Com:  0.362D+00 0.913D+00
 Coeff:      0.221D-04-0.334D-05 0.197D-02-0.696D-02-0.592D-01-0.210D+00
 Coeff:      0.362D+00 0.913D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=1.53D-01 DE=-8.90D-04 OVMax= 7.72D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.86D-04    CP:  1.17D+00 -1.65D-02  2.26D-01  1.03D+00  1.04D+00
                    CP:  1.47D+00  1.89D+00  1.65D+00
 E= -2747.58091119055     Delta-E=       -0.000185408654 Rises=F Damp=F
 DIIS: error= 8.92D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58091119055     IErMin= 9 ErrMin= 8.92D-05
 ErrMax= 8.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-05 BMatP= 5.68D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.839D-05 0.344D-03 0.182D-04 0.533D-02-0.114D-01-0.993D-01
 Coeff-Com:  0.439D-01 0.362D+00 0.699D+00
 Coeff:      0.839D-05 0.344D-03 0.182D-04 0.533D-02-0.114D-01-0.993D-01
 Coeff:      0.439D-01 0.362D+00 0.699D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=4.25D-02 DE=-1.85D-04 OVMax= 1.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.42D-05    CP:  1.18D+00 -1.72D-02  2.28D-01  1.03D+00  1.01D+00
                    CP:  1.43D+00  1.93D+00  1.94D+00  1.38D+00
 E= -2747.58093207100     Delta-E=       -0.000020880450 Rises=F Damp=F
 DIIS: error= 8.08D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58093207100     IErMin=10 ErrMin= 8.08D-05
 ErrMax= 8.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-05 BMatP= 5.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-05 0.338D-04-0.147D-03 0.221D-02 0.121D-01 0.265D-01
 Coeff-Com: -0.863D-01-0.131D+00 0.191D+00 0.986D+00
 Coeff:     -0.317D-05 0.338D-04-0.147D-03 0.221D-02 0.121D-01 0.265D-01
 Coeff:     -0.863D-01-0.131D+00 0.191D+00 0.986D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=3.34D-02 DE=-2.09D-05 OVMax= 2.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.21D-05    CP:  1.18D+00 -1.76D-02  2.29D-01  1.03D+00  9.85D-01
                    CP:  1.39D+00  1.96D+00  2.20D+00  1.72D+00  1.78D+00
 E= -2747.58094420143     Delta-E=       -0.000012130434 Rises=F Damp=F
 DIIS: error= 6.86D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58094420143     IErMin=11 ErrMin= 6.86D-05
 ErrMax= 6.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-06 BMatP= 1.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-05-0.581D-04-0.841D-05-0.534D-03 0.370D-02 0.199D-01
 Coeff-Com: -0.225D-01-0.810D-01-0.800D-01 0.178D+00 0.982D+00
 Coeff:     -0.452D-05-0.581D-04-0.841D-05-0.534D-03 0.370D-02 0.199D-01
 Coeff:     -0.225D-01-0.810D-01-0.800D-01 0.178D+00 0.982D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.04D-05 MaxDP=9.79D-03 DE=-1.21D-05 OVMax= 1.79D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  1.18D+00 -1.76D-02  2.29D-01  1.03D+00  9.77D-01
                    CP:  1.37D+00  1.96D+00  2.28D+00  1.84D+00  1.92D+00
                    CP:  1.30D+00
 E= -2747.58095097649     Delta-E=       -0.000006775056 Rises=F Damp=F
 DIIS: error= 6.08D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58095097649     IErMin=12 ErrMin= 6.08D-05
 ErrMax= 6.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-06 BMatP= 3.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-06 0.689D-05 0.376D-04-0.108D-02-0.594D-02-0.109D-01
 Coeff-Com:  0.409D-01 0.536D-01-0.106D+00-0.478D+00 0.766D-01 0.143D+01
 Coeff:      0.299D-06 0.689D-05 0.376D-04-0.108D-02-0.594D-02-0.109D-01
 Coeff:      0.409D-01 0.536D-01-0.106D+00-0.478D+00 0.766D-01 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.31D-05 MaxDP=1.34D-02 DE=-6.78D-06 OVMax= 2.80D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.18D+00 -1.79D-02  2.30D-01  1.03D+00  9.73D-01
                    CP:  1.37D+00  1.97D+00  2.31D+00  1.88D+00  2.09D+00
                    CP:  1.77D+00  2.26D+00
 E= -2747.58095917199     Delta-E=       -0.000008195500 Rises=F Damp=F
 DIIS: error= 4.64D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58095917199     IErMin=13 ErrMin= 4.64D-05
 ErrMax= 4.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-06 BMatP= 2.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-08 0.427D-04-0.373D-04-0.289D-03-0.705D-02-0.226D-01
 Coeff-Com:  0.472D-01 0.103D+00 0.574D-02-0.432D+00-0.775D+00 0.764D+00
 Coeff-Com:  0.132D+01
 Coeff:      0.469D-08 0.427D-04-0.373D-04-0.289D-03-0.705D-02-0.226D-01
 Coeff:      0.472D-01 0.103D+00 0.574D-02-0.432D+00-0.775D+00 0.764D+00
 Coeff:      0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.88D-05 MaxDP=8.94D-03 DE=-8.20D-06 OVMax= 3.72D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  1.18D+00 -1.81D-02  2.30D-01  1.03D+00  9.74D-01
                    CP:  1.38D+00  1.97D+00  2.29D+00  1.85D+00  2.02D+00
                    CP:  2.24D+00  3.00D+00  2.54D+00
 E= -2747.58096666862     Delta-E=       -0.000007496629 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58096666862     IErMin=14 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.16D-07 BMatP= 1.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-06 0.204D-04-0.624D-04 0.289D-03 0.181D-02 0.321D-02
 Coeff-Com: -0.131D-01-0.908D-02 0.758D-01 0.198D+00-0.356D+00-0.783D+00
 Coeff-Com:  0.548D+00 0.133D+01
 Coeff:      0.352D-06 0.204D-04-0.624D-04 0.289D-03 0.181D-02 0.321D-02
 Coeff:     -0.131D-01-0.908D-02 0.758D-01 0.198D+00-0.356D+00-0.783D+00
 Coeff:      0.548D+00 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.54D-05 MaxDP=9.75D-03 DE=-7.50D-06 OVMax= 3.54D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  1.18D+00 -1.84D-02  2.30D-01  1.03D+00  9.80D-01
                    CP:  1.39D+00  1.98D+00  2.24D+00  1.77D+00  1.79D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2747.58097034519     Delta-E=       -0.000003676573 Rises=F Damp=F
 DIIS: error= 9.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58097034519     IErMin=15 ErrMin= 9.16D-06
 ErrMax= 9.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-07 BMatP= 8.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-07-0.446D-05-0.264D-05 0.172D-03 0.296D-02 0.872D-02
 Coeff-Com: -0.207D-01-0.382D-01 0.265D-01 0.223D+00 0.134D+00-0.570D+00
 Coeff-Com: -0.264D+00 0.539D+00 0.957D+00
 Coeff:      0.918D-07-0.446D-05-0.264D-05 0.172D-03 0.296D-02 0.872D-02
 Coeff:     -0.207D-01-0.382D-01 0.265D-01 0.223D+00 0.134D+00-0.570D+00
 Coeff:     -0.264D+00 0.539D+00 0.957D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.67D-05 MaxDP=5.44D-03 DE=-3.68D-06 OVMax= 1.44D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.91D-06    CP:  1.18D+00 -1.85D-02  2.31D-01  1.03D+00  9.84D-01
                    CP:  1.40D+00  1.98D+00  2.21D+00  1.73D+00  1.64D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
 E= -2747.58097086872     Delta-E=       -0.000000523536 Rises=F Damp=F
 DIIS: error= 3.08D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58097086872     IErMin=16 ErrMin= 3.08D-06
 ErrMax= 3.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-08 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-06-0.525D-05 0.174D-04-0.905D-05 0.264D-03 0.756D-03
 Coeff-Com: -0.250D-02-0.623D-02-0.694D-02 0.123D-01 0.790D-01 0.140D-01
 Coeff-Com: -0.131D+00-0.103D+00 0.175D+00 0.969D+00
 Coeff:     -0.133D-06-0.525D-05 0.174D-04-0.905D-05 0.264D-03 0.756D-03
 Coeff:     -0.250D-02-0.623D-02-0.694D-02 0.123D-01 0.790D-01 0.140D-01
 Coeff:     -0.131D+00-0.103D+00 0.175D+00 0.969D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.92D-03 DE=-5.24D-07 OVMax= 2.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.18D+00 -1.86D-02  2.31D-01  1.03D+00  9.84D-01
                    CP:  1.40D+00  1.98D+00  2.21D+00  1.73D+00  1.62D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.44D+00
 E= -2747.58097091045     Delta-E=       -0.000000041726 Rises=F Damp=F
 DIIS: error= 3.02D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58097091045     IErMin=17 ErrMin= 3.02D-06
 ErrMax= 3.02D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 4.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-06-0.111D-05 0.641D-05-0.131D-04-0.515D-03-0.162D-02
 Coeff-Com:  0.362D-02 0.630D-02-0.762D-02-0.429D-01-0.559D-02 0.124D+00
 Coeff-Com:  0.194D-01-0.145D+00-0.160D+00 0.298D+00 0.913D+00
 Coeff:     -0.123D-06-0.111D-05 0.641D-05-0.131D-04-0.515D-03-0.162D-02
 Coeff:      0.362D-02 0.630D-02-0.762D-02-0.429D-01-0.559D-02 0.124D+00
 Coeff:      0.194D-01-0.145D+00-0.160D+00 0.298D+00 0.913D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.88D-06 MaxDP=5.23D-04 DE=-4.17D-08 OVMax= 7.33D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.16D-07    CP:  1.18D+00 -1.87D-02  2.31D-01  1.03D+00  9.84D-01
                    CP:  1.40D+00  1.98D+00  2.21D+00  1.73D+00  1.62D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.59D+00  1.38D+00
 E= -2747.58097092491     Delta-E=       -0.000000014464 Rises=F Damp=F
 DIIS: error= 2.73D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58097092491     IErMin=18 ErrMin= 2.73D-06
 ErrMax= 2.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-07 0.186D-05-0.670D-05 0.421D-05-0.130D-03-0.332D-03
 Coeff-Com:  0.123D-02 0.267D-02 0.128D-02-0.794D-02-0.239D-01 0.791D-02
 Coeff-Com:  0.396D-01 0.166D-01-0.675D-01-0.264D+00 0.753D-01 0.122D+01
 Coeff:      0.153D-07 0.186D-05-0.670D-05 0.421D-05-0.130D-03-0.332D-03
 Coeff:      0.123D-02 0.267D-02 0.128D-02-0.794D-02-0.239D-01 0.791D-02
 Coeff:      0.396D-01 0.166D-01-0.675D-01-0.264D+00 0.753D-01 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.67D-04 DE=-1.45D-08 OVMax= 7.45D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.18D-07    CP:  1.18D+00 -1.87D-02  2.31D-01  1.03D+00  9.84D-01
                    CP:  1.40D+00  1.98D+00  2.21D+00  1.73D+00  1.62D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.70D+00  1.79D+00  1.68D+00
 E= -2747.58097093678     Delta-E=       -0.000000011865 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58097093678     IErMin=19 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-09 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-07-0.236D-06-0.134D-05-0.146D-04 0.302D-03 0.104D-02
 Coeff-Com: -0.235D-02-0.450D-02 0.315D-02 0.246D-01 0.136D-01-0.631D-01
 Coeff-Com: -0.301D-01 0.651D-01 0.118D+00-0.436D-01-0.505D+00-0.593D+00
 Coeff-Com:  0.202D+01
 Coeff:      0.144D-07-0.236D-06-0.134D-05-0.146D-04 0.302D-03 0.104D-02
 Coeff:     -0.235D-02-0.450D-02 0.315D-02 0.246D-01 0.136D-01-0.631D-01
 Coeff:     -0.301D-01 0.651D-01 0.118D+00-0.436D-01-0.505D+00-0.593D+00
 Coeff:      0.202D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.66D-06 MaxDP=5.33D-04 DE=-1.19D-08 OVMax= 1.08D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.72D-07    CP:  1.18D+00 -1.87D-02  2.31D-01  1.03D+00  9.84D-01
                    CP:  1.40D+00  1.98D+00  2.21D+00  1.73D+00  1.63D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.81D+00  2.26D+00  2.56D+00  2.52D+00
 E= -2747.58097095000     Delta-E=       -0.000000013218 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58097095000     IErMin=20 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 3.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.697D-07-0.139D-05 0.574D-05-0.308D-05 0.714D-04 0.159D-03
 Coeff-Com: -0.812D-03-0.177D-02-0.105D-02 0.443D-02 0.153D-01-0.153D-02
 Coeff-Com: -0.254D-01-0.144D-01 0.386D-01 0.183D+00-0.159D-01-0.873D+00
 Coeff-Com: -0.458D-01 0.174D+01
 Coeff:      0.697D-07-0.139D-05 0.574D-05-0.308D-05 0.714D-04 0.159D-03
 Coeff:     -0.812D-03-0.177D-02-0.105D-02 0.443D-02 0.153D-01-0.153D-02
 Coeff:     -0.254D-01-0.144D-01 0.386D-01 0.183D+00-0.159D-01-0.873D+00
 Coeff:     -0.458D-01 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=3.91D-04 DE=-1.32D-08 OVMax= 1.16D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58097095841     Delta-E=       -0.000000008412 Rises=F Damp=F
 DIIS: error= 7.98D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58097095841     IErMin=20 ErrMin= 7.98D-07
 ErrMax= 7.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.24D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-07 0.267D-05 0.163D-04-0.117D-03-0.504D-03 0.868D-03
 Coeff-Com:  0.180D-02-0.146D-02-0.982D-02-0.330D-02 0.267D-01 0.103D-01
 Coeff-Com: -0.337D-01-0.455D-01 0.652D-01 0.237D+00 0.729D-01-0.991D+00
 Coeff-Com:  0.404D+00 0.127D+01
 Coeff:     -0.438D-07 0.267D-05 0.163D-04-0.117D-03-0.504D-03 0.868D-03
 Coeff:      0.180D-02-0.146D-02-0.982D-02-0.330D-02 0.267D-01 0.103D-01
 Coeff:     -0.337D-01-0.455D-01 0.652D-01 0.237D+00 0.729D-01-0.991D+00
 Coeff:      0.404D+00 0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=3.68D-04 DE=-8.41D-09 OVMax= 7.28D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  1.00D+00
 E= -2747.58097096093     Delta-E=       -0.000000002520 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58097096093     IErMin=20 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-10 BMatP= 5.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-07 0.684D-07-0.274D-04-0.751D-04 0.298D-03 0.591D-03
 Coeff-Com: -0.129D-03-0.230D-02-0.255D-02 0.411D-02 0.598D-02-0.402D-02
 Coeff-Com: -0.135D-01-0.210D-01 0.442D-01 0.195D+00-0.174D+00-0.327D+00
 Coeff-Com:  0.262D+00 0.103D+01
 Coeff:     -0.107D-07 0.684D-07-0.274D-04-0.751D-04 0.298D-03 0.591D-03
 Coeff:     -0.129D-03-0.230D-02-0.255D-02 0.411D-02 0.598D-02-0.402D-02
 Coeff:     -0.135D-01-0.210D-01 0.442D-01 0.195D+00-0.174D+00-0.327D+00
 Coeff:      0.262D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.81D-07 MaxDP=1.72D-04 DE=-2.52D-09 OVMax= 2.28D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.00D+00  1.36D+00
 E= -2747.58097096123     Delta-E=       -0.000000000301 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58097096123     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.39D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.970D-05 0.114D-04 0.112D-03-0.705D-04-0.247D-03 0.184D-03
 Coeff-Com:  0.143D-02 0.471D-03-0.433D-02-0.173D-02 0.612D-02 0.760D-02
 Coeff-Com: -0.194D-01-0.462D-01 0.325D-01 0.216D+00-0.209D+00-0.288D+00
 Coeff-Com:  0.330D+00 0.975D+00
 Coeff:     -0.970D-05 0.114D-04 0.112D-03-0.705D-04-0.247D-03 0.184D-03
 Coeff:      0.143D-02 0.471D-03-0.433D-02-0.173D-02 0.612D-02 0.760D-02
 Coeff:     -0.194D-01-0.462D-01 0.325D-01 0.216D+00-0.209D+00-0.288D+00
 Coeff:      0.330D+00 0.975D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.73D-07 MaxDP=5.04D-05 DE=-3.01D-10 OVMax= 8.84D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.47D+00  1.69D+00
 E= -2747.58097096117     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 5.89D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58097096123     IErMin=20 ErrMin= 5.89D-08
 ErrMax= 5.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-11 BMatP= 4.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.696D-05 0.262D-04-0.815D-04-0.192D-03-0.541D-04 0.478D-03
 Coeff-Com:  0.888D-03-0.188D-03-0.227D-02 0.410D-03 0.335D-02 0.810D-02
 Coeff-Com: -0.109D-01-0.621D-01 0.637D-01 0.916D-01-0.116D+00-0.308D+00
 Coeff-Com:  0.155D+00 0.118D+01
 Coeff:      0.696D-05 0.262D-04-0.815D-04-0.192D-03-0.541D-04 0.478D-03
 Coeff:      0.888D-03-0.188D-03-0.227D-02 0.410D-03 0.335D-02 0.810D-02
 Coeff:     -0.109D-01-0.621D-01 0.637D-01 0.916D-01-0.116D+00-0.308D+00
 Coeff:      0.155D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.23D-05 DE= 6.09D-11 OVMax= 3.64D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  1.00D+00  1.48D+00  1.80D+00  1.52D+00
 E= -2747.58097096128     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58097096128     IErMin=20 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-05-0.211D-04-0.301D-04-0.245D-05 0.575D-04 0.764D-04
 Coeff-Com: -0.189D-04-0.127D-03 0.207D-04 0.212D-03 0.220D-02-0.725D-04
 Coeff-Com: -0.147D-01-0.423D-02 0.388D-01 0.867D-02-0.104D+00-0.129D+00
 Coeff-Com:  0.215D+00 0.987D+00
 Coeff:     -0.523D-05-0.211D-04-0.301D-04-0.245D-05 0.575D-04 0.764D-04
 Coeff:     -0.189D-04-0.127D-03 0.207D-04 0.212D-03 0.220D-02-0.725D-04
 Coeff:     -0.147D-01-0.423D-02 0.388D-01 0.867D-02-0.104D+00-0.129D+00
 Coeff:      0.215D+00 0.987D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.76D-05 DE=-1.10D-10 OVMax= 1.21D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.68D-08    CP:  1.00D+00  1.50D+00  1.61D+00  1.19D+00  1.32D+00
 E= -2747.58097096117     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58097096128     IErMin=20 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-13 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.840D-05 0.202D-04 0.236D-04 0.671D-05-0.103D-03-0.228D-03
 Coeff-Com:  0.352D-03 0.135D-03-0.340D-03-0.180D-02 0.944D-03 0.118D-01
 Coeff-Com: -0.101D-01-0.173D-01 0.213D-01 0.577D-01-0.398D-01-0.231D+00
 Coeff-Com:  0.790D-01 0.113D+01
 Coeff:      0.840D-05 0.202D-04 0.236D-04 0.671D-05-0.103D-03-0.228D-03
 Coeff:      0.352D-03 0.135D-03-0.340D-03-0.180D-02 0.944D-03 0.118D-01
 Coeff:     -0.101D-01-0.173D-01 0.213D-01 0.577D-01-0.398D-01-0.231D+00
 Coeff:      0.790D-01 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.36D-08 MaxDP=8.70D-06 DE= 1.09D-10 OVMax= 7.53D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.48D+00  1.56D+00  1.24D+00  1.49D+00
                    CP:  1.01D+00
 E= -2747.58097096125     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 2.34D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58097096128     IErMin=20 ErrMin= 2.34D-08
 ErrMax= 2.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-13 BMatP= 8.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.640D-05 0.143D-04 0.329D-04 0.335D-04-0.104D-03-0.544D-04
 Coeff-Com: -0.388D-04 0.201D-03 0.416D-03 0.118D-03 0.412D-03-0.220D-02
 Coeff-Com: -0.348D-02 0.461D-02 0.236D-01 0.105D-01-0.877D-01-0.186D+00
 Coeff-Com:  0.282D+00 0.958D+00
 Coeff:      0.640D-05 0.143D-04 0.329D-04 0.335D-04-0.104D-03-0.544D-04
 Coeff:     -0.388D-04 0.201D-03 0.416D-03 0.118D-03 0.412D-03-0.220D-02
 Coeff:     -0.348D-02 0.461D-02 0.236D-01 0.105D-01-0.877D-01-0.186D+00
 Coeff:      0.282D+00 0.958D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=5.42D-06 DE=-8.19D-11 OVMax= 5.72D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.45D-09    CP:  1.00D+00  1.47D+00  1.54D+00  1.29D+00  1.54D+00
                    CP:  9.85D-01  1.41D+00
 E= -2747.58097096129     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58097096129     IErMin=20 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-13 BMatP= 5.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04-0.506D-04-0.291D-04 0.151D-03-0.119D-04-0.129D-04
 Coeff-Com:  0.609D-05-0.128D-03-0.866D-03-0.230D-02 0.733D-02 0.253D-02
 Coeff-Com: -0.143D-01-0.241D-01 0.338D-01 0.123D+00-0.618D-01-0.722D+00
 Coeff-Com: -0.762D-01 0.174D+01
 Coeff:     -0.142D-04-0.506D-04-0.291D-04 0.151D-03-0.119D-04-0.129D-04
 Coeff:      0.609D-05-0.128D-03-0.866D-03-0.230D-02 0.733D-02 0.253D-02
 Coeff:     -0.143D-01-0.241D-01 0.338D-01 0.123D+00-0.618D-01-0.722D+00
 Coeff:     -0.762D-01 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.21D-08 MaxDP=6.40D-06 DE=-3.91D-11 OVMax= 9.69D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.88D-09    CP:  1.00D+00  1.46D+00  1.52D+00  1.31D+00  1.65D+00
                    CP:  1.02D+00  2.11D+00  1.81D+00
 E= -2747.58097096125     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58097096129     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-13 BMatP= 3.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-04-0.911D-04 0.249D-04 0.112D-03 0.163D-03-0.124D-03
 Coeff-Com: -0.993D-03-0.585D-03 0.115D-02 0.414D-02-0.522D-03-0.751D-02
 Coeff-Com: -0.167D-01 0.602D-02 0.836D-01 0.999D-01-0.392D+00-0.702D+00
 Coeff-Com:  0.410D+00 0.152D+01
 Coeff:     -0.209D-04-0.911D-04 0.249D-04 0.112D-03 0.163D-03-0.124D-03
 Coeff:     -0.993D-03-0.585D-03 0.115D-02 0.414D-02-0.522D-03-0.751D-02
 Coeff:     -0.167D-01 0.602D-02 0.836D-01 0.999D-01-0.392D+00-0.702D+00
 Coeff:      0.410D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.87D-08 MaxDP=6.49D-06 DE= 3.64D-11 OVMax= 1.16D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.57D-09    CP:  1.00D+00  1.44D+00  1.52D+00  1.37D+00  1.73D+00
                    CP:  1.05D+00  2.60D+00  3.00D+00  2.20D+00
 E= -2747.58097096125     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 8.61D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58097096129     IErMin=20 ErrMin= 8.61D-09
 ErrMax= 8.61D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.36D-14 BMatP= 2.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-05-0.218D-04 0.450D-04 0.884D-05-0.149D-03-0.333D-03
 Coeff-Com:  0.829D-03 0.264D-02-0.506D-02-0.206D-02 0.899D-02 0.120D-01
 Coeff-Com: -0.277D-01-0.621D-01 0.103D+00 0.417D+00-0.303D+00-0.121D+01
 Coeff-Com:  0.667D+00 0.140D+01
 Coeff:      0.278D-05-0.218D-04 0.450D-04 0.884D-05-0.149D-03-0.333D-03
 Coeff:      0.829D-03 0.264D-02-0.506D-02-0.206D-02 0.899D-02 0.120D-01
 Coeff:     -0.277D-01-0.621D-01 0.103D+00 0.417D+00-0.303D+00-0.121D+01
 Coeff:      0.667D+00 0.140D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=5.00D-06 DE= 9.09D-13 OVMax= 1.24D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  1.00D+00  1.43D+00  1.52D+00  1.41D+00  1.79D+00
                    CP:  1.15D+00  2.82D+00  3.00D+00  3.00D+00  2.70D+00
 E= -2747.58097096128     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 2.20D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58097096129     IErMin=20 ErrMin= 2.20D-09
 ErrMax= 2.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-14 BMatP= 9.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04-0.235D-05-0.432D-04-0.716D-04 0.191D-03 0.631D-03
 Coeff-Com:  0.260D-03-0.319D-02 0.681D-03 0.481D-02 0.520D-02-0.127D-01
 Coeff-Com: -0.303D-01 0.220D-01 0.202D+00 0.188D-01-0.518D+00-0.324D-01
 Coeff-Com:  0.540D+00 0.802D+00
 Coeff:      0.193D-04-0.235D-05-0.432D-04-0.716D-04 0.191D-03 0.631D-03
 Coeff:      0.260D-03-0.319D-02 0.681D-03 0.481D-02 0.520D-02-0.127D-01
 Coeff:     -0.303D-01 0.220D-01 0.202D+00 0.188D-01-0.518D+00-0.324D-01
 Coeff:      0.540D+00 0.802D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.82D-09 MaxDP=7.99D-07 DE=-2.64D-11 OVMax= 2.79D-07

 Error on total polarization charges =  0.01451
 SCF Done:  E(UBHandHLYP) =  -2747.58097096     A.U. after   31 cycles
            NFock= 31  Conv=0.78D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739134944327D+03 PE=-9.663530899689D+03 EE= 2.598519984471D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 14 23:47:54 2021, MaxMem=  4294967296 cpu:      4602.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13617097D+03


 **** Warning!!: The largest beta MO coefficient is  0.13762377D+03

 Leave Link  801 at Wed Jul 14 23:47:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 14 23:47:55 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 14 23:47:55 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 14 23:52:33 2021, MaxMem=  4294967296 cpu:      4396.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.75D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.67D+00 5.28D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-01 1.89D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.35D-03 8.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.94D-05 8.34D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.84D-07 5.03D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.14D-09 7.32D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.18D-11 5.58D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-13 3.92D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.26D-15 5.63D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-14 1.80D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 00:10:51 2021, MaxMem=  4294967296 cpu:     17516.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu Jul 15 00:11:01 2021, MaxMem=  4294967296 cpu:       156.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 00:11:01 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 00:14:41 2021, MaxMem=  4294967296 cpu:      3513.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.04968344D+00 5.16287455D+00-4.81284044D+00
 Polarizability= 1.71180398D+02-1.90271572D+00 1.61096559D+02
                -3.78470469D+00-5.70200542D+00 1.33857782D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001839763    0.000726498   -0.001003679
      2        6          -0.002392766   -0.002274884    0.000509880
      3        1           0.000569320    0.000798257    0.000995210
      4        1          -0.000343322    0.000374232    0.000036490
      5        1          -0.000417450    0.000789889    0.003983149
      6        6           0.003343554    0.002646877   -0.002160713
      7        8          -0.004071252   -0.002964829    0.001379606
      8        8          -0.000804425   -0.001082529    0.000905435
      9        1          -0.000114025   -0.000372046   -0.000419459
     10        7          -0.003366295    0.001588359   -0.005257170
     11        1           0.001552746   -0.000367426   -0.001313330
     12        1           0.001167410    0.000522994   -0.000107458
     13        1          -0.000462807   -0.000890650    0.001251266
     14        1          -0.000063694   -0.000054280   -0.001959662
     15        6          -0.000259537    0.000620849    0.000767704
     16        1           0.000016092    0.000443917    0.000655274
     17        1           0.000583174   -0.000864217   -0.001472384
     18        6           0.000196693   -0.000451728   -0.000691829
     19        1          -0.000312105    0.000663684   -0.000797306
     20        8          -0.002742754    0.000291700   -0.003186075
     21        6           0.001408296   -0.001166403    0.003019008
     22        7          -0.000342363   -0.000034081    0.002375937
     23        1           0.001571965   -0.000370682    0.001020877
     24        8          -0.000585773    0.000073159   -0.000533263
     25        1          -0.000233128    0.000066988    0.000373496
     26        1          -0.000787990    0.000044356    0.000614932
     27       29           0.006693999    0.002878586    0.003057471
     28       17          -0.001643327   -0.001636590   -0.002043406
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006693999 RMS     0.001766609
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 00:14:41 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012022049 RMS     0.002141759
 Search for a local minimum.
 Step number  16 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21418D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.71D-04 DEPred=-5.31D-03 R=-8.88D-02
 Trust test=-8.88D-02 RLast= 1.12D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.46117.
 Iteration  1 RMS(Cart)=  0.18498950 RMS(Int)=  0.01021445
 Iteration  2 RMS(Cart)=  0.02044332 RMS(Int)=  0.00025812
 Iteration  3 RMS(Cart)=  0.00022206 RMS(Int)=  0.00023871
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00023871
 ITry= 1 IFail=0 DXMaxC= 6.41D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88719   0.00210   0.00078   0.00000   0.00078   2.88796
    R2        2.04815   0.00042   0.00009   0.00000   0.00009   2.04825
    R3        2.04899   0.00037   0.00002   0.00000   0.00002   2.04901
    R4        2.05652  -0.00377  -0.00227   0.00000  -0.00227   2.05425
    R5        2.84979   0.00088   0.00454   0.00000   0.00454   2.85433
    R6        2.77380   0.00412   0.00386   0.00000   0.00386   2.77766
    R7        2.05509  -0.00128  -0.00060   0.00000  -0.00060   2.05449
    R8        2.30490  -0.00194   0.00013   0.00000   0.00013   2.30503
    R9        2.45903   0.00061  -0.00013   0.00000  -0.00013   2.45889
   R10        3.85193  -0.00243  -0.02522   0.00000  -0.02522   3.82671
   R11        1.81622  -0.00049  -0.00065   0.00000  -0.00065   1.81557
   R12        1.91313  -0.00113  -0.00024   0.00000  -0.00024   1.91289
   R13        1.90823  -0.00070   0.00040   0.00000   0.00040   1.90864
   R14        2.06174  -0.00191  -0.00206   0.00000  -0.00206   2.05968
   R15        2.88149  -0.00026   0.00003   0.00000   0.00003   2.88152
   R16        3.88716  -0.00079  -0.00781   0.00000  -0.00803   3.87913
   R17        2.88124  -0.00184  -0.00278   0.00000  -0.00266   2.87858
   R18        2.77930  -0.00045  -0.00102   0.00000  -0.00079   2.77851
   R19        2.04939   0.00003  -0.00008   0.00000  -0.00008   2.04932
   R20        2.05561  -0.00110  -0.00171   0.00000  -0.00171   2.05390
   R21        2.05409  -0.00040  -0.00066   0.00000  -0.00066   2.05343
   R22        1.91222   0.00057   0.00007   0.00000   0.00000   1.91222
   R23        3.04466   0.00005  -0.00344   0.00000  -0.00318   3.04148
   R24        2.28765  -0.00128   0.00079   0.00000   0.00075   2.28840
   R25        4.47128  -0.00021  -0.09446   0.00000  -0.09461   4.37666
   R26        2.48138  -0.00064  -0.00220   0.00000  -0.00220   2.47918
   R27        1.91227  -0.00070  -0.00119   0.00000  -0.00147   1.91080
   R28        3.86842  -0.00091  -0.01912   0.00000  -0.01900   3.84942
   R29        1.81176   0.00036   0.00054   0.00000   0.00054   1.81230
   R30        4.24575   0.00295   0.04184   0.00000   0.04184   4.28759
    A1        1.92159   0.00102   0.01043   0.00000   0.01046   1.93205
    A2        1.91862  -0.00101  -0.00653   0.00000  -0.00654   1.91208
    A3        1.92676   0.00116   0.00404   0.00000   0.00408   1.93084
    A4        1.88785  -0.00044  -0.00146   0.00000  -0.00148   1.88638
    A5        1.89369  -0.00002  -0.00028   0.00000  -0.00021   1.89347
    A6        1.91474  -0.00074  -0.00646   0.00000  -0.00645   1.90829
    A7        1.85527   0.00745   0.03392   0.00000   0.03389   1.88916
    A8        1.94526  -0.00099  -0.00357   0.00000  -0.00333   1.94193
    A9        1.93426  -0.00336  -0.01131   0.00000  -0.01145   1.92281
   A10        1.86276  -0.00405   0.00051   0.00000   0.00071   1.86346
   A11        1.93671  -0.00195  -0.01920   0.00000  -0.01931   1.91741
   A12        1.92727   0.00297   0.00037   0.00000   0.00046   1.92774
   A13        2.10110  -0.00386   0.00560   0.00000   0.00580   2.10691
   A14        2.09476   0.00310  -0.00068   0.00000  -0.00047   2.09429
   A15        2.08199   0.00123  -0.00269   0.00000  -0.00248   2.07951
   A16        2.03531  -0.01202  -0.01188   0.00000  -0.01188   2.02342
   A17        1.98041   0.00047   0.00323   0.00000   0.00323   1.98364
   A18        1.92786  -0.00086  -0.00493   0.00000  -0.00493   1.92294
   A19        1.91156  -0.00033   0.00264   0.00000   0.00264   1.91420
   A20        1.85095  -0.00024  -0.00497   0.00000  -0.00496   1.84599
   A21        1.88924   0.00048   0.00829   0.00000   0.00846   1.89770
   A22        2.33388   0.00050   0.00923   0.00000   0.00969   2.34357
   A23        1.82799  -0.00034  -0.00818   0.00000  -0.00793   1.82006
   A24        1.86598   0.00014   0.00344   0.00000   0.00318   1.86916
   A25        1.65549  -0.00056   0.01060   0.00000   0.01068   1.66617
   A26        2.01141  -0.00009   0.00115   0.00000   0.00059   2.01200
   A27        1.98451  -0.00002   0.00289   0.00000   0.00304   1.98754
   A28        1.75124  -0.00004  -0.02174   0.00000  -0.02178   1.72946
   A29        1.87323  -0.00017  -0.00833   0.00000  -0.00796   1.86527
   A30        1.90749   0.00001   0.00135   0.00000   0.00135   1.90884
   A31        1.93719   0.00029  -0.00008   0.00000  -0.00007   1.93712
   A32        1.95629   0.00004   0.00088   0.00000   0.00088   1.95716
   A33        1.86178   0.00003   0.00313   0.00000   0.00313   1.86491
   A34        1.88183   0.00013  -0.00202   0.00000  -0.00202   1.87981
   A35        1.91599  -0.00050  -0.00318   0.00000  -0.00318   1.91281
   A36        1.15837  -0.00011   0.00406   0.00000   0.00410   1.16247
   A37        1.93676   0.00023   0.00008   0.00000   0.00091   1.93767
   A38        2.11517   0.00033  -0.00266   0.00000  -0.00181   2.11336
   A39        2.08509  -0.00235  -0.00076   0.00000  -0.00117   2.08392
   A40        2.08094   0.00204   0.00387   0.00000   0.00348   2.08442
   A41        1.90742   0.00006   0.00496   0.00000   0.00502   1.91243
   A42        2.01946   0.00068  -0.03036   0.00000  -0.03008   1.98939
   A43        1.78110  -0.00012   0.01841   0.00000   0.01863   1.79973
   A44        1.97311  -0.00019   0.01657   0.00000   0.01609   1.98921
   A45        1.99243  -0.00144  -0.00316   0.00000  -0.00316   1.98927
   A46        1.68746   0.00453  -0.04806   0.00000  -0.04840   1.63906
   A47        1.59555   0.00178   0.03330   0.00000   0.03362   1.62917
   A48        1.29677  -0.00058   0.01215   0.00000   0.01288   1.30964
   A49        1.88896  -0.00081  -0.01758   0.00000  -0.01730   1.87165
   A50        1.60266  -0.00012   0.02309   0.00000   0.02293   1.62559
   A51        2.98422   0.00395  -0.03591   0.00000  -0.03552   2.94870
   A52        3.14870   0.00322   0.05188   0.00000   0.05185   3.20055
    D1       -1.05988  -0.00110   0.05809   0.00000   0.05807  -1.00181
    D2       -3.08307  -0.00007   0.03892   0.00000   0.03896  -3.04411
    D3        1.04618  -0.00077   0.04880   0.00000   0.04885   1.09502
    D4       -3.13796  -0.00056   0.05757   0.00000   0.05752  -3.08044
    D5        1.12203   0.00047   0.03840   0.00000   0.03842   1.16044
    D6       -1.03191  -0.00023   0.04828   0.00000   0.04830  -0.98361
    D7        1.03053   0.00026   0.06726   0.00000   0.06720   1.09773
    D8       -0.99267   0.00129   0.04809   0.00000   0.04810  -0.94457
    D9        3.13658   0.00059   0.05797   0.00000   0.05798  -3.08862
   D10       -1.60650  -0.00456  -0.10706   0.00000  -0.10689  -1.71339
   D11        1.42353   0.00042  -0.07164   0.00000  -0.07152   1.35201
   D12        0.47158  -0.00397  -0.09271   0.00000  -0.09274   0.37884
   D13       -2.78157   0.00101  -0.05728   0.00000  -0.05737  -2.83894
   D14        2.57221  -0.00400  -0.10257   0.00000  -0.10263   2.46958
   D15       -0.68094   0.00099  -0.06714   0.00000  -0.06725  -0.74820
   D16       -2.67555   0.00317   0.05454   0.00000   0.05457  -2.62098
   D17       -0.64313   0.00218   0.04721   0.00000   0.04725  -0.59588
   D18        1.58903  -0.00286   0.01531   0.00000   0.01528   1.60431
   D19       -2.66173  -0.00385   0.00798   0.00000   0.00795  -2.65377
   D20       -0.51765   0.00028   0.03789   0.00000   0.03789  -0.47976
   D21        1.51478  -0.00071   0.03057   0.00000   0.03056   1.54534
   D22       -0.21264   0.00639   0.09308   0.00000   0.09308  -0.11956
   D23        3.03970   0.00132   0.05787   0.00000   0.05788   3.09758
   D24        0.13983  -0.00217  -0.01764   0.00000  -0.01772   0.12211
   D25       -3.11210   0.00243   0.01756   0.00000   0.01763  -3.09447
   D26        1.46858   0.00763   0.18670   0.00000   0.18590   1.65448
   D27       -2.92023   0.00735   0.16783   0.00000   0.16863  -2.75161
   D28       -1.31161   0.00008  -0.06684   0.00000  -0.06675  -1.37836
   D29        0.73704   0.00030  -0.06221   0.00000  -0.06212   0.67492
   D30        2.88644  -0.00011  -0.06575   0.00000  -0.06567   2.82077
   D31        1.11996   0.00057  -0.04412   0.00000  -0.04402   1.07594
   D32       -3.11457   0.00078  -0.03950   0.00000  -0.03940   3.12922
   D33       -0.96518   0.00038  -0.04304   0.00000  -0.04294  -1.00812
   D34        2.93226   0.00023  -0.06298   0.00000  -0.06299   2.86928
   D35       -1.30227   0.00044  -0.05835   0.00000  -0.05836  -1.36063
   D36        0.84713   0.00003  -0.06190   0.00000  -0.06191   0.78522
   D37        0.75902   0.00056  -0.05483   0.00000  -0.05501   0.70401
   D38        2.80767   0.00078  -0.05021   0.00000  -0.05039   2.75729
   D39       -1.32612   0.00037  -0.05375   0.00000  -0.05393  -1.38005
   D40        0.37192  -0.00049   0.05481   0.00000   0.05465   0.42657
   D41       -1.74101  -0.00091   0.02171   0.00000   0.02180  -1.71921
   D42        2.50396  -0.00067   0.02221   0.00000   0.02274   2.52669
   D43        1.50170   0.00040   0.01031   0.00000   0.01051   1.51221
   D44       -1.57173   0.00007   0.00125   0.00000   0.00125  -1.57048
   D45       -2.70782   0.00071   0.01561   0.00000   0.01590  -2.69192
   D46        0.50194   0.00038   0.00655   0.00000   0.00664   0.50858
   D47       -0.95492   0.00003   0.01682   0.00000   0.01705  -0.93787
   D48        2.25484  -0.00030   0.00776   0.00000   0.00779   2.26263
   D49       -0.47753   0.00047   0.01341   0.00000   0.01376  -0.46377
   D50        2.73223   0.00014   0.00435   0.00000   0.00451   2.73674
   D51        0.93373   0.00004   0.04559   0.00000   0.04563   0.97936
   D52       -1.31716  -0.00031   0.04352   0.00000   0.04395  -1.27321
   D53       -1.15019  -0.00063   0.03102   0.00000   0.03105  -1.11914
   D54        2.88211  -0.00099   0.02895   0.00000   0.02937   2.91147
   D55        2.88717  -0.00036   0.03409   0.00000   0.03445   2.92162
   D56        0.63628  -0.00071   0.03202   0.00000   0.03276   0.66904
   D57        0.12001   0.00021  -0.05481   0.00000  -0.05477   0.06524
   D58       -3.08959   0.00037  -0.04590   0.00000  -0.04569  -3.13528
   D59       -2.94959   0.00277   0.11204   0.00000   0.11169  -2.83791
   D60        0.18489  -0.00045   0.06016   0.00000   0.05984   0.24473
   D61        1.69792  -0.00054   0.09377   0.00000   0.09404   1.79195
   D62       -0.11883   0.00052   0.00852   0.00000   0.00861  -0.11021
   D63        3.08958   0.00026  -0.00018   0.00000  -0.00028   3.08930
   D64       -0.45473   0.00066  -0.04821   0.00000  -0.04813  -0.50286
   D65       -2.34719   0.00143  -0.02369   0.00000  -0.02335  -2.37054
   D66        1.64070   0.00015  -0.05873   0.00000  -0.05849   1.58221
   D67       -0.25176   0.00092  -0.03420   0.00000  -0.03370  -0.28547
   D68       -2.67308   0.00015  -0.04292   0.00000  -0.04299  -2.71607
   D69        1.71764   0.00092  -0.01840   0.00000  -0.01821   1.69943
         Item               Value     Threshold  Converged?
 Maximum Force            0.012022     0.000450     NO 
 RMS     Force            0.002142     0.000300     NO 
 Maximum Displacement     0.641254     0.001800     NO 
 RMS     Displacement     0.194997     0.001200     NO 
 Predicted change in Energy=-1.331434D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 00:14:49 2021, MaxMem=  4294967296 cpu:       121.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.959948    2.162690    1.207144
      2          6           0       -4.045405    1.089993    1.288598
      3          1           0       -1.994681    1.752497    1.480651
      4          1           0       -3.191666    2.966566    1.896910
      5          1           0       -2.891396    2.562366    0.198551
      6          6           0       -3.650054   -0.052405    0.383017
      7          8           0       -4.115268   -0.146476   -0.740623
      8          8           0       -2.741650   -0.901661    0.765984
      9          1           0       -2.460516   -0.780860    1.676713
     10          7           0       -5.333679    1.596600    0.794405
     11          1           0       -4.144299    0.733657    2.310961
     12          1           0       -6.097115    1.130341    1.268149
     13          1           0       -5.424939    2.575776    1.024623
     14          1           0       -5.839655    4.328695   -0.705747
     15          6           0       -6.020392    4.048804   -1.743511
     16          1           0       -7.834325    5.115256   -2.156167
     17          1           0       -6.429792    6.146918   -2.095596
     18          6           0       -6.786302    5.175565   -2.428278
     19          1           0       -7.050770    2.527561   -2.658885
     20          8           0       -4.121841    2.677839   -2.199263
     21          6           0       -4.631914    3.771034   -2.305079
     22          7           0       -6.738308    2.765780   -1.726377
     23          1           0       -7.581285    2.856604   -1.175402
     24          8           0       -3.951618    4.749364   -2.853911
     25          1           0       -6.722084    5.115148   -3.511321
     26          1           0       -4.445139    5.567208   -2.939358
     27         29           0       -5.577596    1.174364   -1.207125
     28         17           0       -6.418314   -0.136312   -2.857341
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528245   0.000000
     3  H    1.083885   2.163623   0.000000
     4  H    1.084291   2.149521   1.754996   0.000000
     5  H    1.087060   2.165138   1.761751   1.771430   0.000000
     6  C    2.462129   1.510448   2.683791   3.408251   2.728849
     7  O    3.234317   2.377283   3.610685   4.183378   3.117328
     8  O    3.103631   2.437127   2.848380   4.055206   3.513387
     9  H    3.022320   2.482457   2.583281   3.824431   3.680731
    10  N    2.474956   1.469874   3.412352   2.771379   2.693045
    11  H    2.159453   1.087189   2.519585   2.462688   3.062061
    12  H    3.303223   2.052209   4.154781   3.494094   3.670337
    13  H    2.506020   2.044591   3.557025   2.429220   2.664849
    14  H    4.079637   4.205465   5.118687   3.954878   3.553857
    15  C    4.650817   4.674273   5.645759   4.735567   3.971362
    16  H    6.617330   6.513453   7.657417   6.526759   6.041067
    17  H    6.230728   6.535332   7.195185   6.044849   5.534652
    18  C    6.077392   6.166003   7.068009   6.042213   5.375810
    19  H    5.640402   5.165409   6.580313   5.986708   5.046439
    20  O    3.635791   3.833051   4.350038   4.210371   2.697562
    21  C    4.209269   4.521780   5.035995   4.514221   3.280007
    22  N    4.821334   4.376079   5.814961   5.074169   4.306444
    23  H    5.245454   4.657753   6.283615   5.359099   4.895853
    24  O    4.915939   5.528126   5.621320   5.130906   3.901865
    25  H    6.718228   6.812174   7.653466   6.806557   5.912192
    26  H    5.566867   6.170969   6.331923   5.632408   4.614073
    27  Cu   3.695614   2.929738   4.516156   4.305773   3.334388
    28  Cl   5.810830   4.931869   6.477214   6.530085   5.390778
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219770   0.000000
     8  O    1.301191   2.174165   0.000000
     9  H    1.902445   2.997359   0.960759   0.000000
    10  N    2.392290   2.622813   3.600102   3.832212   0.000000
    11  H    2.139892   3.176104   2.651159   2.351841   2.111691
    12  H    2.858401   3.097280   3.954788   4.128494   1.012258
    13  H    3.235616   3.498855   4.399944   4.525487   1.010007
    14  H    5.017349   4.796028   6.254618   6.572841   3.157659
    15  C    5.192353   4.715469   6.446302   6.906251   3.595260
    16  H    7.117604   6.597043   8.406997   8.850592   5.228771
    17  H    7.232017   6.841037   8.454200   8.830604   5.500815
    18  C    6.713501   6.189243   7.968387   8.428664   5.030387
    19  H    5.241589   4.409918   6.485199   7.128358   3.967405
    20  O    3.787477   3.178747   4.848756   5.453970   3.405830
    21  C    4.775834   4.249863   5.902424   6.425681   3.850641
    22  N    4.682843   4.041446   5.969528   6.516071   3.113568
    23  H    5.132794   4.606603   6.427721   6.898404   3.243375
    24  O    5.798760   5.334981   6.819219   7.302966   5.015996
    25  H    7.162879   6.492838   8.386965   8.935299   5.731241
    26  H    6.576502   6.131022   7.647071   8.095975   5.522338
    27  Cu   2.783691   2.025006   4.030587   4.674999   2.060073
    28  Cl   4.262654   3.128038   5.218439   6.052871   4.185052
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.249068   0.000000
    13  H    2.586138   1.612578   0.000000
    14  H    4.989895   3.767229   2.497777   0.000000
    15  C    5.563153   4.194450   3.191698   1.089936   0.000000
    16  H    7.264292   5.533840   4.729854   2.588650   2.144286
    17  H    7.344700   6.049091   4.847530   2.363446   2.166485
    18  C    7.012212   5.522897   4.531527   2.140197   1.524833
    19  H    6.030343   4.275895   4.026646   2.919869   2.052746
    20  O    4.911463   4.280117   3.478782   2.811904   2.385739
    21  C    5.547184   4.678465   3.625527   2.080262   1.523281
    22  N    5.211382   3.471740   3.054348   2.071707   1.470322
    23  H    5.336150   3.339713   3.093347   2.328283   2.044621
    24  O    6.545145   5.889980   4.683821   2.890718   2.450223
    25  H    7.729257   6.254008   5.357778   3.044411   2.180508
    26  H    7.142798   6.333871   5.061800   2.909915   2.493395
    27  Cu   3.824329   2.529589   2.639688   3.204661   2.957394
    28  Cl   5.713084   4.327499   4.838580   4.990039   4.349040
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743763   0.000000
    18  C    1.084452   1.086878   0.000000
    19  H    2.750063   3.715192   2.671151   0.000000
    20  O    4.441329   4.167961   3.659295   2.968579   0.000000
    21  C    3.476283   2.986817   2.574737   2.742676   1.210970
    22  N    2.627929   3.415201   2.510385   1.011904   2.660311
    23  H    2.475366   3.605393   2.753049   1.609483   3.612202
    24  O    3.961835   2.944409   2.897972   3.818270   2.179164
    25  H    1.753147   1.776025   1.086626   2.744137   3.797794
    26  H    3.507739   2.233125   2.428092   4.013406   3.000119
    27  Cu   4.639410   5.122685   4.354514   2.471637   2.316031
    28  Cl   5.484131   6.329247   5.341868   2.745106   3.691382
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.404647   0.000000
    23  H    3.288030   1.011154   0.000000
    24  O    1.311925   3.601608   4.424298   0.000000
    25  H    2.762331   2.950562   3.360918   2.870795   0.000000
    26  H    1.914010   3.818107   4.504922   0.959027   2.390811
    27  Cu   2.973636   2.037027   2.616429   4.258677   4.706267
    28  Cl   4.331694   3.131072   3.624771   5.473064   5.300736
                   26         27         28
    26  H    0.000000
    27  Cu   4.855941   0.000000
    28  Cl   6.035751   2.268897   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.46D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.814628    2.553742   -0.099070
      2          6           0       -2.220492    1.267953   -0.818481
      3          1           0       -2.647753    2.956157    0.465528
      4          1           0       -1.511600    3.297196   -0.827863
      5          1           0       -0.992302    2.365741    0.586593
      6          6           0       -2.718287    0.285041    0.214736
      7          8           0       -1.985317   -0.588566    0.647638
      8          8           0       -3.912267    0.416079    0.715075
      9          1           0       -4.435733    1.099979    0.289257
     10          7           0       -1.067514    0.640464   -1.479866
     11          1           0       -3.006546    1.474556   -1.540571
     12          1           0       -1.370239    0.132064   -2.301178
     13          1           0       -0.437898    1.355087   -1.816037
     14          1           0        1.968039    1.445520   -1.151070
     15          6           0        2.404807    0.649763   -0.547775
     16          1           0        4.132114    0.140328   -1.711753
     17          1           0        4.303727    1.647470   -0.851646
     18          6           0        3.912908    0.636370   -0.772643
     19          1           0        2.196075   -1.391796   -0.500475
     20          8           0        0.898235    0.578923    1.300731
     21          6           0        1.961957    0.969984    0.874100
     22          7           0        1.734644   -0.601300   -0.931924
     23          1           0        1.830614   -0.744929   -1.928214
     24          8           0        2.715549    1.736616    1.626113
     25          1           0        4.439448    0.102545    0.013832
     26          1           0        3.558952    1.963217    1.229810
     27         29           0       -0.179902   -0.757038   -0.253884
     28         17           0        0.096068   -2.910866    0.403959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6713332      0.3899829      0.3021422
 Leave Link  202 at Thu Jul 15 00:14:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.8825475393 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2158
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.86%
 GePol: Cavity surface area                          =    286.881 Ang**2
 GePol: Cavity volume                                =    302.922 Ang**3
 Leave Link  301 at Thu Jul 15 00:14:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.19D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.03D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 00:14:50 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 00:14:50 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999875    0.007714    0.012537    0.005781 Ang=   1.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999927   -0.008939   -0.007227   -0.003840 Ang=  -1.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.39D-01
 Max alpha theta= 12.773 degrees.
 Max  beta theta= 13.582 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 00:14:51 2021, MaxMem=  4294967296 cpu:        13.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13970892.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   1353.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   1783   1332.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    309.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.44D-13 for   1858   1857.
 E= -2747.57902524305    
 DIIS: error= 7.38D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57902524305     IErMin= 1 ErrMin= 7.38D-03
 ErrMax= 7.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.38D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.120 Goal=   None    Shift=    0.000
 Gap=   225.965 Goal=   None    Shift=    0.000
 GapD=  102.120 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.09D-03 MaxDP=9.56D-01              OVMax= 1.57D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.27D-03    CP:  1.11D+00
 E= -2747.58258291765     Delta-E=       -0.003557674604 Rises=F Damp=F
 DIIS: error= 3.93D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58258291765     IErMin= 2 ErrMin= 3.93D-04
 ErrMax= 3.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.48D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
 Coeff-Com:  0.106D-01 0.989D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.105D-01 0.989D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.41D-03 MaxDP=1.52D-01 DE=-3.56D-03 OVMax= 4.76D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  1.10D+00  9.00D-01
 E= -2747.58251748281     Delta-E=        0.000065434838 Rises=F Damp=F
 DIIS: error= 7.19D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58258291765     IErMin= 2 ErrMin= 3.93D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 1.36D-03
 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01
 Coeff-Com: -0.208D-02 0.576D+00 0.426D+00
 Coeff-En:   0.000D+00 0.559D+00 0.441D+00
 Coeff:     -0.564D-03 0.564D+00 0.437D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.98D-04 MaxDP=1.16D-01 DE= 6.54D-05 OVMax= 2.96D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.11D+00  9.97D-01  4.52D-01
 E= -2747.58283202384     Delta-E=       -0.000314541023 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58283202384     IErMin= 4 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 1.36D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com: -0.141D-02 0.215D+00 0.200D+00 0.586D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.140D-02 0.215D+00 0.200D+00 0.586D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.29D-05 MaxDP=1.17D-02 DE=-3.15D-04 OVMax= 6.44D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.60D-05    CP:  1.11D+00  9.93D-01  5.17D-01  8.47D-01
 E= -2747.58283881169     Delta-E=       -0.000006787855 Rises=F Damp=F
 DIIS: error= 4.48D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58283881169     IErMin= 5 ErrMin= 4.48D-05
 ErrMax= 4.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 5.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-04-0.308D-01-0.673D-02 0.238D+00 0.800D+00
 Coeff:     -0.975D-04-0.308D-01-0.673D-02 0.238D+00 0.800D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.10D-05 MaxDP=1.02D-02 DE=-6.79D-06 OVMax= 9.47D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.11D+00  1.00D+00  4.93D-01  9.79D-01  1.07D+00
 E= -2747.58284153548     Delta-E=       -0.000002723785 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58284153548     IErMin= 6 ErrMin= 3.41D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 6.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.872D-04-0.351D-01-0.218D-01 0.489D-01 0.374D+00 0.634D+00
 Coeff:      0.872D-04-0.351D-01-0.218D-01 0.489D-01 0.374D+00 0.634D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.85D-03 DE=-2.72D-06 OVMax= 6.64D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.69D-06    CP:  1.11D+00  1.00D+00  4.99D-01  1.01D+00  1.15D+00
                    CP:  1.23D+00
 E= -2747.58284293376     Delta-E=       -0.000001398284 Rises=F Damp=F
 DIIS: error= 3.44D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58284293376     IErMin= 6 ErrMin= 3.41D-05
 ErrMax= 3.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-04 0.124D-01 0.493D-02-0.738D-01-0.265D+00-0.792D-01
 Coeff-Com:  0.140D+01
 Coeff:      0.188D-04 0.124D-01 0.493D-02-0.738D-01-0.265D+00-0.792D-01
 Coeff:      0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=4.18D-03 DE=-1.40D-06 OVMax= 1.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.90D-06    CP:  1.11D+00  1.00D+00  4.92D-01  1.04D+00  1.26D+00
                    CP:  1.93D+00  2.46D+00
 E= -2747.58284518526     Delta-E=       -0.000002251505 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58284518526     IErMin= 8 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-07 BMatP= 8.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.909D-04 0.515D-01 0.293D-01-0.113D+00-0.647D+00-0.827D+00
 Coeff-Com:  0.101D+01 0.150D+01
 Coeff:     -0.909D-04 0.515D-01 0.293D-01-0.113D+00-0.647D+00-0.827D+00
 Coeff:      0.101D+01 0.150D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.83D-05 MaxDP=9.62D-03 DE=-2.25D-06 OVMax= 2.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  1.11D+00  1.01D+00  4.75D-01  1.09D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00
 E= -2747.58284846005     Delta-E=       -0.000003274788 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58284846005     IErMin= 9 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 6.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-04-0.422D-02-0.775D-03 0.519D-01 0.160D+00-0.674D-01
 Coeff-Com: -0.114D+01 0.268D+00 0.174D+01
 Coeff:     -0.313D-04-0.422D-02-0.775D-03 0.519D-01 0.160D+00-0.674D-01
 Coeff:     -0.114D+01 0.268D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.00D-04 MaxDP=1.16D-02 DE=-3.27D-06 OVMax= 3.07D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  1.11D+00  1.01D+00  4.52D-01  1.14D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00
 E= -2747.58285026926     Delta-E=       -0.000001809211 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58285026926     IErMin=10 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04-0.125D-01-0.563D-02 0.336D-01 0.203D+00 0.148D+00
 Coeff-Com: -0.487D+00-0.304D+00 0.451D+00 0.974D+00
 Coeff:      0.100D-04-0.125D-01-0.563D-02 0.336D-01 0.203D+00 0.148D+00
 Coeff:     -0.487D+00-0.304D+00 0.451D+00 0.974D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=2.08D-03 DE=-1.81D-06 OVMax= 7.87D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.90D-06    CP:  1.11D+00  1.02D+00  4.50D-01  1.15D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.23D+00
 E= -2747.58285039691     Delta-E=       -0.000000127649 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58285039691     IErMin=11 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 4.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D-05-0.370D-02-0.156D-02 0.141D-02 0.467D-01 0.481D-01
 Coeff-Com:  0.158D-01-0.138D+00-0.946D-01 0.271D+00 0.855D+00
 Coeff:      0.915D-05-0.370D-02-0.156D-02 0.141D-02 0.467D-01 0.481D-01
 Coeff:      0.158D-01-0.138D+00-0.946D-01 0.271D+00 0.855D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=4.82D-04 DE=-1.28D-07 OVMax= 1.22D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.52D-07    CP:  1.11D+00  1.02D+00  4.50D-01  1.15D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
                    CP:  1.22D+00
 E= -2747.58285040876     Delta-E=       -0.000000011843 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58285040876     IErMin=12 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-06 0.229D-02 0.124D-02-0.884D-02-0.388D-01-0.285D-01
 Coeff-Com:  0.136D+00 0.359D-01-0.141D+00-0.178D+00 0.220D+00 0.100D+01
 Coeff:     -0.333D-06 0.229D-02 0.124D-02-0.884D-02-0.388D-01-0.285D-01
 Coeff:      0.136D+00 0.359D-01-0.141D+00-0.178D+00 0.220D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=3.15D-04 DE=-1.18D-08 OVMax= 5.02D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.28D-07    CP:  1.11D+00  1.02D+00  4.50D-01  1.15D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.34D+00  1.52D+00
 E= -2747.58285041522     Delta-E=       -0.000000006468 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58285041522     IErMin=13 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 3.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-05 0.151D-02 0.724D-03-0.203D-02-0.207D-01-0.207D-01
 Coeff-Com:  0.211D-01 0.470D-01 0.359D-02-0.116D+00-0.217D+00 0.268D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.258D-05 0.151D-02 0.724D-03-0.203D-02-0.207D-01-0.207D-01
 Coeff:      0.211D-01 0.470D-01 0.359D-02-0.116D+00-0.217D+00 0.268D+00
 Coeff:      0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=2.00D-04 DE=-6.47D-09 OVMax= 5.25D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.87D-07    CP:  1.11D+00  1.02D+00  4.50D-01  1.16D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.41D+00  1.74D+00  1.77D+00
 E= -2747.58285041983     Delta-E=       -0.000000004601 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58285041983     IErMin=14 ErrMin= 2.15D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-06-0.119D-02-0.722D-03 0.605D-02 0.213D-01 0.154D-01
 Coeff-Com: -0.911D-01-0.998D-02 0.985D-01 0.905D-01-0.255D+00-0.667D+00
 Coeff-Com:  0.345D+00 0.145D+01
 Coeff:     -0.641D-06-0.119D-02-0.722D-03 0.605D-02 0.213D-01 0.154D-01
 Coeff:     -0.911D-01-0.998D-02 0.985D-01 0.905D-01-0.255D+00-0.667D+00
 Coeff:      0.345D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=2.87D-04 DE=-4.60D-09 OVMax= 8.83D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.11D+00  1.02D+00  4.51D-01  1.16D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.50D+00  1.99D+00  2.92D+00  2.76D+00
 E= -2747.58285042600     Delta-E=       -0.000000006175 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58285042600     IErMin=15 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-10 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-05-0.205D-02-0.113D-02 0.502D-02 0.297D-01 0.292D-01
 Coeff-Com: -0.641D-01-0.500D-01 0.385D-01 0.162D+00 0.121D+00-0.607D+00
 Coeff-Com: -0.970D+00 0.669D+00 0.164D+01
 Coeff:      0.231D-05-0.205D-02-0.113D-02 0.502D-02 0.297D-01 0.292D-01
 Coeff:     -0.641D-01-0.500D-01 0.385D-01 0.162D+00 0.121D+00-0.607D+00
 Coeff:     -0.970D+00 0.669D+00 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.41D-06 MaxDP=5.01D-04 DE=-6.17D-09 OVMax= 1.35D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.11D+00  1.02D+00  4.51D-01  1.17D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.61D+00  2.40D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.58285043140     Delta-E=       -0.000000005401 Rises=F Damp=F
 DIIS: error= 6.34D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58285043140     IErMin=16 ErrMin= 6.34D-07
 ErrMax= 6.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 8.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-06-0.114D-04-0.145D-04-0.106D-02-0.158D-02 0.222D-02
 Coeff-Com:  0.210D-01-0.902D-02-0.316D-01 0.498D-02 0.136D+00 0.873D-01
 Coeff-Com: -0.388D+00-0.401D+00 0.470D+00 0.111D+01
 Coeff:      0.752D-06-0.114D-04-0.145D-04-0.106D-02-0.158D-02 0.222D-02
 Coeff:      0.210D-01-0.902D-02-0.316D-01 0.498D-02 0.136D+00 0.873D-01
 Coeff:     -0.388D+00-0.401D+00 0.470D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.67D-04 DE=-5.40D-09 OVMax= 6.36D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.11D+00  1.02D+00  4.51D-01  1.17D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.66D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -2747.58285043227     Delta-E=       -0.000000000864 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58285043227     IErMin=17 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-06 0.626D-03 0.313D-03-0.178D-02-0.981D-02-0.772D-02
 Coeff-Com:  0.260D-01 0.120D-01-0.214D-01-0.456D-01 0.264D-02 0.202D+00
 Coeff-Com:  0.190D+00-0.315D+00-0.353D+00 0.292D+00 0.103D+01
 Coeff:     -0.507D-06 0.626D-03 0.313D-03-0.178D-02-0.981D-02-0.772D-02
 Coeff:      0.260D-01 0.120D-01-0.214D-01-0.456D-01 0.264D-02 0.202D+00
 Coeff:      0.190D+00-0.315D+00-0.353D+00 0.292D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=4.14D-05 DE=-8.64D-10 OVMax= 2.07D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.11D+00  1.02D+00  4.51D-01  1.17D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.68D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.94D+00
 E= -2747.58285043241     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58285043241     IErMin=18 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-12 BMatP= 4.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-07-0.163D-04-0.222D-04 0.276D-03 0.310D-03 0.358D-03
 Coeff-Com: -0.361D-02 0.571D-03 0.449D-02 0.153D-02-0.179D-01-0.150D-01
 Coeff-Com:  0.491D-01 0.623D-01-0.621D-01-0.169D+00-0.902D-02 0.116D+01
 Coeff:     -0.704D-07-0.163D-04-0.222D-04 0.276D-03 0.310D-03 0.358D-03
 Coeff:     -0.361D-02 0.571D-03 0.449D-02 0.153D-02-0.179D-01-0.150D-01
 Coeff:      0.491D-01 0.623D-01-0.621D-01-0.169D+00-0.902D-02 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.39D-05 DE=-1.48D-10 OVMax= 3.26D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.42D-08    CP:  1.11D+00  1.02D+00  4.51D-01  1.17D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.68D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  2.27D+00  1.24D+00
 E= -2747.58285043248     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 4.82D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58285043248     IErMin=19 ErrMin= 4.82D-08
 ErrMax= 4.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 7.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-07-0.898D-04-0.430D-04 0.256D-03 0.143D-02 0.107D-02
 Coeff-Com: -0.379D-02-0.171D-02 0.323D-02 0.654D-02-0.101D-02-0.318D-01
 Coeff-Com: -0.268D-01 0.492D-01 0.544D-01-0.493D-01-0.159D+00 0.344D-01
 Coeff-Com:  0.112D+01
 Coeff:      0.641D-07-0.898D-04-0.430D-04 0.256D-03 0.143D-02 0.107D-02
 Coeff:     -0.379D-02-0.171D-02 0.323D-02 0.654D-02-0.101D-02-0.318D-01
 Coeff:     -0.268D-01 0.492D-01 0.544D-01-0.493D-01-0.159D+00 0.344D-01
 Coeff:      0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=4.10D-06 DE=-6.82D-11 OVMax= 1.39D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.11D+00  1.02D+00  4.51D-01  1.17D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.68D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  2.38D+00  1.31D+00  1.29D+00
 E= -2747.58285043250     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 3.98D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58285043250     IErMin=20 ErrMin= 3.98D-08
 ErrMax= 3.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 2.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-07-0.998D-05 0.101D-05-0.469D-04 0.162D-03 0.948D-05
 Coeff-Com:  0.412D-03-0.408D-03-0.707D-03 0.620D-03 0.492D-02-0.847D-03
 Coeff-Com: -0.187D-01-0.925D-02 0.268D-01 0.387D-01-0.257D-01-0.319D+00
 Coeff-Com:  0.199D+00 0.110D+01
 Coeff:      0.296D-07-0.998D-05 0.101D-05-0.469D-04 0.162D-03 0.948D-05
 Coeff:      0.412D-03-0.408D-03-0.707D-03 0.620D-03 0.492D-02-0.847D-03
 Coeff:     -0.187D-01-0.925D-02 0.268D-01 0.387D-01-0.257D-01-0.319D+00
 Coeff:      0.199D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=2.71D-06 DE=-1.91D-11 OVMax= 1.28D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58285043243     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 3.40D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58285043250     IErMin=20 ErrMin= 3.40D-08
 ErrMax= 3.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-04 0.242D-04-0.151D-03-0.802D-03-0.627D-03 0.218D-02
 Coeff-Com:  0.993D-03-0.191D-02-0.372D-02 0.104D-02 0.200D-01 0.138D-01
 Coeff-Com: -0.314D-01-0.314D-01 0.358D-01 0.998D-01-0.603D-01-0.741D+00
 Coeff-Com:  0.179D+00 0.152D+01
 Coeff:      0.497D-04 0.242D-04-0.151D-03-0.802D-03-0.627D-03 0.218D-02
 Coeff:      0.993D-03-0.191D-02-0.372D-02 0.104D-02 0.200D-01 0.138D-01
 Coeff:     -0.314D-01-0.314D-01 0.358D-01 0.998D-01-0.603D-01-0.741D+00
 Coeff:      0.179D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=6.13D-06 DE= 6.82D-11 OVMax= 1.85D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00
 E= -2747.58285043241     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58285043250     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-13 BMatP= 8.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.895D-05 0.218D-04-0.161D-03-0.400D-04-0.157D-03 0.323D-03
 Coeff-Com:  0.362D-03-0.512D-03-0.287D-02 0.200D-02 0.134D-01 0.269D-02
 Coeff-Com: -0.197D-01-0.234D-01 0.275D-01 0.211D+00-0.235D+00-0.747D+00
 Coeff-Com:  0.183D+00 0.159D+01
 Coeff:      0.895D-05 0.218D-04-0.161D-03-0.400D-04-0.157D-03 0.323D-03
 Coeff:      0.362D-03-0.512D-03-0.287D-02 0.200D-02 0.134D-01 0.269D-02
 Coeff:     -0.197D-01-0.234D-01 0.275D-01 0.211D+00-0.235D+00-0.747D+00
 Coeff:      0.183D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=2.89D-06 DE= 2.73D-11 OVMax= 2.11D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.60D+00
 E= -2747.58285043241     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58285043250     IErMin=20 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 4.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04 0.348D-04 0.517D-05-0.234D-03-0.128D-05 0.352D-03
 Coeff-Com:  0.278D-03-0.953D-03-0.486D-02 0.951D-03 0.778D-02 0.517D-02
 Coeff-Com: -0.161D-01-0.258D-01 0.629D-01 0.268D+00-0.201D+00-0.661D+00
 Coeff-Com:  0.196D+00 0.137D+01
 Coeff:      0.136D-04 0.348D-04 0.517D-05-0.234D-03-0.128D-05 0.352D-03
 Coeff:      0.278D-03-0.953D-03-0.486D-02 0.951D-03 0.778D-02 0.517D-02
 Coeff:     -0.161D-01-0.258D-01 0.629D-01 0.268D+00-0.201D+00-0.661D+00
 Coeff:      0.196D+00 0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=4.01D-06 DE=-6.37D-12 OVMax= 1.48D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.60D-09    CP:  1.00D+00  1.53D+00  2.23D+00
 E= -2747.58285043241     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 7.15D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58285043250     IErMin=20 ErrMin= 7.15D-09
 ErrMax= 7.15D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-14 BMatP= 1.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-04-0.707D-05-0.369D-04 0.492D-06 0.392D-04 0.148D-04
 Coeff-Com:  0.175D-03-0.128D-02-0.254D-02 0.683D-03 0.542D-02 0.390D-02
 Coeff-Com: -0.108D-01-0.562D-01 0.103D+00 0.261D+00-0.128D+00-0.662D+00
 Coeff-Com:  0.152D+00 0.133D+01
 Coeff:      0.236D-04-0.707D-05-0.369D-04 0.492D-06 0.392D-04 0.148D-04
 Coeff:      0.175D-03-0.128D-02-0.254D-02 0.683D-03 0.542D-02 0.390D-02
 Coeff:     -0.108D-01-0.562D-01 0.103D+00 0.261D+00-0.128D+00-0.662D+00
 Coeff:      0.152D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.24D-09 MaxDP=1.07D-06 DE=-9.09D-13 OVMax= 9.02D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  1.00D+00  1.61D+00  2.68D+00  1.21D+00
 E= -2747.58285043245     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.35D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58285043250     IErMin=20 ErrMin= 3.35D-09
 ErrMax= 3.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 7.64D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-05 0.563D-04-0.603D-05-0.120D-03-0.496D-04 0.585D-03
 Coeff-Com:  0.162D-02-0.165D-02-0.302D-02 0.529D-04 0.812D-02 0.539D-02
 Coeff-Com: -0.505D-01-0.640D-01 0.181D+00 0.210D+00-0.313D+00-0.474D+00
 Coeff-Com:  0.450D+00 0.105D+01
 Coeff:     -0.295D-05 0.563D-04-0.603D-05-0.120D-03-0.496D-04 0.585D-03
 Coeff:      0.162D-02-0.165D-02-0.302D-02 0.529D-04 0.812D-02 0.539D-02
 Coeff:     -0.505D-01-0.640D-01 0.181D+00 0.210D+00-0.313D+00-0.474D+00
 Coeff:      0.450D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.89D-09 MaxDP=8.57D-07 DE=-3.46D-11 OVMax= 3.97D-07

 Error on total polarization charges =  0.01467
 SCF Done:  E(UBHandHLYP) =  -2747.58285043     A.U. after   25 cycles
            NFock= 25  Conv=0.59D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739143432647D+03 PE=-9.664645786374D+03 EE= 2.599036955756D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 00:18:53 2021, MaxMem=  4294967296 cpu:      3785.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12884954D+03


 **** Warning!!: The largest beta MO coefficient is  0.12865230D+03

 Leave Link  801 at Thu Jul 15 00:18:53 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 00:18:53 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 00:18:53 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 00:23:31 2021, MaxMem=  4294967296 cpu:      4380.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.44D+00 5.60D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-01 1.92D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.03D-03 9.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-05 6.82D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-07 5.44D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-09 6.45D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-11 5.55D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-13 3.65D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.44D-15 3.57D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-15 4.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 00:41:34 2021, MaxMem=  4294967296 cpu:     17290.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Thu Jul 15 00:41:44 2021, MaxMem=  4294967296 cpu:       161.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 00:41:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 00:45:30 2021, MaxMem=  4294967296 cpu:      3590.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.19004136D-01 5.56646957D+00-4.88363886D+00
 Polarizability= 1.68682395D+02-9.43781514D-01 1.61160546D+02
                -4.34670094D+00-5.31286135D+00 1.35254879D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000090168    0.000779213   -0.000368024
      2        6          -0.000652794   -0.001714628    0.000755102
      3        1           0.000396320    0.000534219    0.000557605
      4        1          -0.000237753    0.000108397   -0.000087380
      5        1          -0.000113008   -0.000326736    0.001236278
      6        6           0.001343560    0.002089945   -0.001864467
      7        8          -0.001457725   -0.001999937    0.000674253
      8        8          -0.000789605   -0.000654207    0.000702145
      9        1          -0.000013096   -0.000367493   -0.000258391
     10        7           0.000016630    0.002314681    0.001262001
     11        1           0.000917163    0.000256109   -0.000838144
     12        1           0.000335154    0.000641744    0.000043924
     13        1          -0.000255078   -0.000780263    0.001248834
     14        1          -0.001235377    0.000474018   -0.001127841
     15        6           0.000283416    0.000557489    0.000370884
     16        1           0.000153182    0.000673352    0.000850507
     17        1           0.000632438   -0.000625772   -0.001517544
     18        6           0.000167961   -0.000197811   -0.000567856
     19        1          -0.000662944    0.000037057   -0.000849979
     20        8          -0.000793341   -0.000001967    0.000199425
     21        6           0.001456775   -0.000025023    0.001807715
     22        7          -0.000525210    0.000406847   -0.000026451
     23        1           0.001305918   -0.000417561    0.001291278
     24        8          -0.000532521   -0.000251479   -0.000391296
     25        1          -0.000581192   -0.000272406    0.000080363
     26        1          -0.000337252    0.000202459    0.000937882
     27       29           0.001336152   -0.001261062   -0.003292197
     28       17          -0.000247941   -0.000179184   -0.000828624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003292197 RMS     0.000931296
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 00:45:30 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012196843 RMS     0.001694707
 Search for a local minimum.
 Step number  17 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16947D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.02347  -0.00238   0.00055   0.00084   0.00156
     Eigenvalues ---    0.00248   0.00271   0.00626   0.01205   0.01233
     Eigenvalues ---    0.01396   0.01614   0.02471   0.02916   0.03190
     Eigenvalues ---    0.03762   0.03859   0.03984   0.04177   0.04223
     Eigenvalues ---    0.04525   0.04659   0.04818   0.04907   0.04975
     Eigenvalues ---    0.05422   0.05502   0.05792   0.05862   0.06443
     Eigenvalues ---    0.07009   0.07537   0.08918   0.09571   0.09671
     Eigenvalues ---    0.10780   0.12177   0.13192   0.13282   0.14325
     Eigenvalues ---    0.15718   0.15838   0.16066   0.16368   0.17043
     Eigenvalues ---    0.17371   0.17979   0.18808   0.20512   0.21449
     Eigenvalues ---    0.22769   0.23120   0.24270   0.26363   0.27516
     Eigenvalues ---    0.30799   0.30915   0.33164   0.33391   0.35288
     Eigenvalues ---    0.35756   0.35812   0.35979   0.36042   0.36449
     Eigenvalues ---    0.36783   0.36989   0.38192   0.44550   0.47027
     Eigenvalues ---    0.47543   0.49033   0.51965   0.55361   0.56039
     Eigenvalues ---    0.85768   0.85889   2.44459
 Eigenvalue     1 is  -2.35D-02 should be greater than     0.000000 Eigenvector:
                          D26       D22       D27       A51       A46
   1                    0.44612   0.34272   0.32645  -0.32058  -0.31987
                          D23       D14       D10       D65       D19
   1                    0.26509  -0.16706  -0.16395   0.16066  -0.15049
 Eigenvalue     2 is  -2.38D-03 should be greater than     0.000000 Eigenvector:
                          D17       D16       D21       D19       D20
   1                   -0.29016  -0.28148  -0.27293  -0.26736  -0.26425
                          D18       D10       D26       D11       D14
   1                   -0.25868   0.20357  -0.20065   0.19912   0.17867
 RFO step:  Lambda=-2.34961390D-02 EMin=-2.34671920D-02
 I=     1 Eig=   -2.35D-02 Dot1=  4.83D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -2.38D-03 Dot1=  1.22D-04
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  6.05D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.45D-04.
 Quintic linear search produced a step of  0.22001.
 Iteration  1 RMS(Cart)=  0.25016346 RMS(Int)=  0.02140294
 Iteration  2 RMS(Cart)=  0.09849166 RMS(Int)=  0.00246441
 Iteration  3 RMS(Cart)=  0.00485828 RMS(Int)=  0.00047347
 Iteration  4 RMS(Cart)=  0.00001213 RMS(Int)=  0.00047342
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00047342
 ITry= 1 IFail=0 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88796   0.00087  -0.00020  -0.00322  -0.00342   2.88454
    R2        2.04825   0.00029  -0.00002   0.00060   0.00058   2.04882
    R3        2.04901   0.00008  -0.00001   0.00043   0.00043   2.04944
    R4        2.05425  -0.00126   0.00058  -0.00120  -0.00061   2.05363
    R5        2.85433   0.00354  -0.00117  -0.00060  -0.00177   2.85256
    R6        2.77766  -0.00023  -0.00099  -0.00210  -0.00310   2.77456
    R7        2.05449  -0.00096   0.00015   0.00724   0.00739   2.06188
    R8        2.30503   0.00287  -0.00003  -0.00252  -0.00256   2.30247
    R9        2.45889   0.00025   0.00003  -0.00064  -0.00061   2.45829
   R10        3.82671  -0.00012   0.00648  -0.00628   0.00020   3.82691
   R11        1.81557  -0.00029   0.00017  -0.00255  -0.00239   1.81319
   R12        1.91289  -0.00054   0.00006   0.00150   0.00157   1.91446
   R13        1.90864  -0.00045  -0.00010  -0.00185  -0.00195   1.90668
   R14        2.05968  -0.00116   0.00053  -0.00672  -0.00619   2.05349
   R15        2.88152   0.00002  -0.00001   0.00115   0.00114   2.88265
   R16        3.87913   0.00004   0.00196  -0.01369  -0.01159   3.86754
   R17        2.87858  -0.00069   0.00074  -0.01421  -0.01347   2.86511
   R18        2.77851  -0.00005   0.00031   0.00981   0.00964   2.78815
   R19        2.04932   0.00005   0.00002  -0.00024  -0.00022   2.04910
   R20        2.05390  -0.00083   0.00044   0.00003   0.00047   2.05437
   R21        2.05343  -0.00010   0.00017   0.00098   0.00115   2.05457
   R22        1.91222   0.00038  -0.00003  -0.00050  -0.00050   1.91172
   R23        3.04148   0.00013   0.00094  -0.00554  -0.00458   3.03691
   R24        2.28840  -0.00001  -0.00021   0.00099   0.00096   2.28936
   R25        4.37666  -0.00022   0.02425  -0.04862  -0.02419   4.35248
   R26        2.47918  -0.00073   0.00056   0.00043   0.00100   2.48018
   R27        1.91080  -0.00020   0.00024   0.00004   0.00033   1.91114
   R28        3.84942   0.00031   0.00494   0.01027   0.01506   3.86448
   R29        1.81230   0.00027  -0.00014  -0.00108  -0.00122   1.81108
   R30        4.28759   0.00079  -0.01076   0.02927   0.01852   4.30611
    A1        1.93205   0.00094  -0.00268   0.00180  -0.00088   1.93117
    A2        1.91208  -0.00042   0.00168  -0.00023   0.00145   1.91353
    A3        1.93084   0.00005  -0.00103   0.00087  -0.00018   1.93066
    A4        1.88638  -0.00034   0.00037   0.00070   0.00108   1.88745
    A5        1.89347  -0.00017   0.00009  -0.00543  -0.00537   1.88810
    A6        1.90829  -0.00008   0.00166   0.00227   0.00393   1.91221
    A7        1.88916   0.00093  -0.00873   0.02812   0.01943   1.90860
    A8        1.94193  -0.00238   0.00097  -0.00327  -0.00229   1.93964
    A9        1.92281   0.00008   0.00288   0.00575   0.00871   1.93152
   A10        1.86346   0.00329  -0.00009  -0.01710  -0.01727   1.84620
   A11        1.91741  -0.00173   0.00491  -0.02671  -0.02182   1.89559
   A12        1.92774  -0.00011  -0.00007   0.01230   0.01197   1.93971
   A13        2.10691   0.01113  -0.00139   0.00900   0.00741   2.11432
   A14        2.09429  -0.00506   0.00022  -0.00583  -0.00581   2.08848
   A15        2.07951  -0.00599   0.00074  -0.00049   0.00005   2.07956
   A16        2.02342   0.01220   0.00305   0.00008   0.00314   2.02656
   A17        1.98364   0.00055  -0.00083  -0.00441  -0.00524   1.97840
   A18        1.92294  -0.00001   0.00127  -0.00009   0.00118   1.92412
   A19        1.91420  -0.00083  -0.00068   0.00785   0.00718   1.92138
   A20        1.84599  -0.00036   0.00128  -0.01397  -0.01269   1.83330
   A21        1.89770   0.00019  -0.00209   0.00575   0.00355   1.90125
   A22        2.34357   0.00023  -0.00227   0.02387   0.02122   2.36478
   A23        1.82006  -0.00021   0.00216  -0.01272  -0.01065   1.80940
   A24        1.86916   0.00015  -0.00094   0.02099   0.02034   1.88950
   A25        1.66617  -0.00037  -0.00271  -0.02295  -0.02529   1.64088
   A26        2.01200  -0.00002  -0.00042   0.00011   0.00013   2.01213
   A27        1.98754   0.00000  -0.00071  -0.00699  -0.00770   1.97984
   A28        1.72946   0.00017   0.00558   0.00599   0.01127   1.74073
   A29        1.86527  -0.00012   0.00222  -0.00582  -0.00423   1.86105
   A30        1.90884   0.00005  -0.00035   0.00105   0.00070   1.90954
   A31        1.93712   0.00024   0.00002   0.00235   0.00237   1.93949
   A32        1.95716   0.00003  -0.00023  -0.00189  -0.00212   1.95505
   A33        1.86491  -0.00002  -0.00080  -0.00109  -0.00190   1.86301
   A34        1.87981   0.00005   0.00052   0.00008   0.00060   1.88040
   A35        1.91281  -0.00036   0.00082  -0.00051   0.00030   1.91312
   A36        1.16247  -0.00014  -0.00104   0.00843   0.00712   1.16959
   A37        1.93767  -0.00005   0.00016   0.02333   0.02255   1.96023
   A38        2.11336   0.00047   0.00087   0.00348   0.00353   2.11689
   A39        2.08392  -0.00173   0.00011   0.00510   0.00560   2.08952
   A40        2.08442   0.00127  -0.00108  -0.00812  -0.00880   2.07561
   A41        1.91243  -0.00009  -0.00126   0.00255   0.00101   1.91345
   A42        1.98939   0.00033   0.00787   0.02480   0.03094   2.02033
   A43        1.79973  -0.00015  -0.00468  -0.03418  -0.03833   1.76140
   A44        1.98921   0.00004  -0.00437   0.02212   0.01760   2.00681
   A45        1.98927  -0.00107   0.00081   0.00228   0.00309   1.99236
   A46        1.63906   0.00130   0.01228  -0.18948  -0.17719   1.46187
   A47        1.62917  -0.00002  -0.00849   0.02181   0.01008   1.63925
   A48        1.30964  -0.00011  -0.00296  -0.00089  -0.00481   1.30484
   A49        1.87165  -0.00005   0.00458  -0.03256  -0.02840   1.84326
   A50        1.62559  -0.00035  -0.00597   0.00582  -0.00172   1.62387
   A51        2.94870   0.00120   0.00932  -0.19037  -0.18199   2.76671
   A52        3.20055  -0.00002  -0.01334  -0.02524  -0.03709   3.16347
    D1       -1.00181   0.00124  -0.01494  -0.00623  -0.02121  -1.02302
    D2       -3.04411  -0.00197  -0.00999  -0.00062  -0.01063  -3.05474
    D3        1.09502  -0.00025  -0.01253  -0.01807  -0.03057   1.06446
    D4       -3.08044   0.00134  -0.01481  -0.00807  -0.02291  -3.10335
    D5        1.16044  -0.00187  -0.00987  -0.00246  -0.01234   1.14811
    D6       -0.98361  -0.00015  -0.01241  -0.01991  -0.03227  -1.01588
    D7        1.09773   0.00168  -0.01730  -0.01130  -0.02863   1.06910
    D8       -0.94457  -0.00153  -0.01236  -0.00568  -0.01805  -0.96262
    D9       -3.08862   0.00019  -0.01490  -0.02314  -0.03799  -3.12661
   D10       -1.71339  -0.00035   0.02756  -0.03336  -0.00588  -1.71928
   D11        1.35201   0.00058   0.01844   0.00787   0.02625   1.37827
   D12        0.37884  -0.00084   0.02382  -0.03159  -0.00792   0.37092
   D13       -2.83894   0.00009   0.01470   0.00965   0.02421  -2.81473
   D14        2.46958   0.00001   0.02635  -0.04171  -0.01515   2.45443
   D15       -0.74820   0.00094   0.01724  -0.00048   0.01698  -0.73121
   D16       -2.62098   0.00134  -0.01401  -0.11828  -0.13232  -2.75330
   D17       -0.59588   0.00041  -0.01213  -0.13068  -0.14284  -0.73872
   D18        1.60431  -0.00046  -0.00394  -0.14010  -0.14411   1.46020
   D19       -2.65377  -0.00139  -0.00206  -0.15250  -0.15463  -2.80840
   D20       -0.47976  -0.00029  -0.00974  -0.10457  -0.11422  -0.59398
   D21        1.54534  -0.00121  -0.00786  -0.11697  -0.12474   1.42060
   D22       -0.11956   0.00022  -0.02393   0.19192   0.16806   0.04850
   D23        3.09758  -0.00073  -0.01488   0.15127   0.13634  -3.04927
   D24        0.12211  -0.00072   0.00452  -0.03410  -0.02950   0.09261
   D25       -3.09447   0.00094  -0.00450   0.00691   0.00233  -3.09215
   D26        1.65448  -0.00013  -0.04817   0.18557   0.13641   1.79089
   D27       -2.75161  -0.00007  -0.04297   0.13908   0.09711  -2.65449
   D28       -1.37836   0.00036   0.01720  -0.02236  -0.00521  -1.38358
   D29        0.67492   0.00052   0.01601  -0.02165  -0.00569   0.66923
   D30        2.82077   0.00024   0.01692  -0.02196  -0.00509   2.81568
   D31        1.07594   0.00050   0.01136  -0.00549   0.00577   1.08170
   D32        3.12922   0.00066   0.01017  -0.00478   0.00529   3.13451
   D33       -1.00812   0.00038   0.01109  -0.00508   0.00589  -1.00223
   D34        2.86928   0.00050   0.01619  -0.01034   0.00572   2.87499
   D35       -1.36063   0.00066   0.01500  -0.00963   0.00524  -1.35539
   D36        0.78522   0.00038   0.01591  -0.00994   0.00584   0.79106
   D37        0.70401   0.00068   0.01406   0.00376   0.01810   0.72211
   D38        2.75729   0.00084   0.01287   0.00447   0.01763   2.77491
   D39       -1.38005   0.00057   0.01378   0.00417   0.01823  -1.36182
   D40        0.42657  -0.00072  -0.01412  -0.02961  -0.04383   0.38274
   D41       -1.71921  -0.00073  -0.00556  -0.02843  -0.03386  -1.75307
   D42        2.52669  -0.00066  -0.00559  -0.02445  -0.03023   2.49646
   D43        1.51221   0.00063  -0.00261   0.04575   0.04307   1.55527
   D44       -1.57048   0.00029  -0.00032   0.03680   0.03640  -1.53408
   D45       -2.69192   0.00071  -0.00395   0.04424   0.04029  -2.65163
   D46        0.50858   0.00037  -0.00166   0.03529   0.03362   0.54220
   D47       -0.93787   0.00037  -0.00427   0.02130   0.01737  -0.92050
   D48        2.26263   0.00003  -0.00199   0.01235   0.01070   2.27333
   D49       -0.46377   0.00060  -0.00337   0.03017   0.02667  -0.43710
   D50        2.73674   0.00026  -0.00108   0.02121   0.02000   2.75673
   D51        0.97936  -0.00037  -0.01171  -0.00789  -0.01945   0.95991
   D52       -1.27321  -0.00060  -0.01109  -0.06063  -0.07183  -1.34505
   D53       -1.11914  -0.00071  -0.00797  -0.02532  -0.03327  -1.15240
   D54        2.91147  -0.00094  -0.00735  -0.07807  -0.08565   2.82582
   D55        2.92162  -0.00059  -0.00868  -0.01561  -0.02446   2.89715
   D56        0.66904  -0.00082  -0.00807  -0.06836  -0.07685   0.59219
   D57        0.06524  -0.00010   0.01410   0.02042   0.03470   0.09994
   D58       -3.13528   0.00014   0.01184   0.02982   0.04180  -3.09348
   D59       -2.83791  -0.00029  -0.02888  -0.06919  -0.09637  -2.93428
   D60        0.24473  -0.00027  -0.01553  -0.04395  -0.05928   0.18544
   D61        1.79195  -0.00067  -0.02404  -0.02899  -0.05474   1.73721
   D62       -0.11021   0.00080  -0.00217  -0.00301  -0.00521  -0.11542
   D63        3.08930   0.00049   0.00003  -0.01219  -0.01213   3.07717
   D64       -0.50286   0.00054   0.01241   0.05633   0.06928  -0.43358
   D65       -2.37054   0.00050   0.00617   0.09155   0.09814  -2.27240
   D66        1.58221   0.00043   0.01515   0.02649   0.04143   1.62365
   D67       -0.28547   0.00039   0.00890   0.06171   0.07029  -0.21518
   D68       -2.71607   0.00035   0.01102   0.01105   0.02195  -2.69413
   D69        1.69943   0.00031   0.00477   0.04627   0.05080   1.75024
         Item               Value     Threshold  Converged?
 Maximum Force            0.012197     0.000450     NO 
 RMS     Force            0.001695     0.000300     NO 
 Maximum Displacement     1.319656     0.001800     NO 
 RMS     Displacement     0.334425     0.001200     NO 
 Predicted change in Energy=-3.278104D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 00:45:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.221856    2.221490    1.428494
      2          6           0       -4.031372    0.928671    1.371016
      3          1           0       -2.168291    2.006977    1.567970
      4          1           0       -3.557316    2.824677    2.265041
      5          1           0       -3.333987    2.784571    0.505801
      6          6           0       -3.523427    0.070322    0.237945
      7          8           0       -4.087894    0.053355   -0.841698
      8          8           0       -2.437214   -0.627811    0.396112
      9          1           0       -2.086439   -0.588638    1.288332
     10          7           0       -5.441471    1.200219    1.065080
     11          1           0       -3.931465    0.369987    2.302890
     12          1           0       -6.022522    0.432009    1.379052
     13          1           0       -5.761509    2.001398    1.588258
     14          1           0       -5.636290    4.599199   -0.873267
     15          6           0       -5.925037    4.177668   -1.832312
     16          1           0       -7.691260    5.307409   -2.286388
     17          1           0       -6.222318    6.221753   -2.493714
     18          6           0       -6.667272    5.240215   -2.636696
     19          1           0       -7.143678    2.653567   -2.449280
     20          8           0       -4.183294    2.599573   -2.219918
     21          6           0       -4.611218    3.713352   -2.429817
     22          7           0       -6.726933    2.964825   -1.581608
     23          1           0       -7.506959    3.191714   -0.979222
     24          8           0       -3.889484    4.546938   -3.141692
     25          1           0       -6.694914    5.003043   -3.697385
     26          1           0       -4.316176    5.387915   -3.312540
     27         29           0       -5.672508    1.298852   -1.038715
     28         17           0       -6.707847   -0.010342   -2.590016
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526434   0.000000
     3  H    1.084190   2.161621   0.000000
     4  H    1.084518   2.149150   1.756112   0.000000
     5  H    1.086737   2.163170   1.758323   1.773812   0.000000
     6  C    2.477070   1.509511   2.712193   3.420049   2.734005
     7  O    3.256472   2.380227   3.648015   4.196852   3.137463
     8  O    3.130494   2.431957   2.896149   4.082548   3.529955
     9  H    3.034079   2.468164   2.611918   3.842936   3.680662
    10  N    2.470174   1.468235   3.408440   2.762030   2.695265
    11  H    2.167066   1.091100   2.515676   2.483329   3.068668
    12  H    3.323916   2.052174   4.167891   3.547827   3.677681
    13  H    2.554174   2.047269   3.593280   2.448324   2.770909
    14  H    4.096474   4.591878   4.970540   4.161735   3.239645
    15  C    4.665477   4.939965   5.512436   4.921889   3.757796
    16  H    6.580184   6.778253   7.500140   6.630909   5.757330
    17  H    6.355202   6.910361   7.120165   6.425583   5.399423
    18  C    6.124489   6.449739   6.955132   6.287581   5.197717
    19  H    5.532135   5.220764   6.427351   5.925883   4.823216
    20  O    3.791863   3.963559   4.331224   4.534025   2.860960
    21  C    4.363777   4.747315   4.986172   4.893071   3.333438
    22  N    4.679618   4.486642   5.623035   4.986263   3.987712
    23  H    5.010045   4.767042   6.032675   5.124416   4.448006
    24  O    5.171077   5.785889   5.620927   5.684125   4.088853
    25  H    6.787769   7.027350   7.562453   7.080984   5.821016
    26  H    5.805272   6.473149   6.313757   6.185100   4.724598
    27  Cu   3.597788   2.938906   4.424453   4.209155   3.171998
    28  Cl   5.769023   4.871862   6.478116   6.444746   5.364564
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.218417   0.000000
     8  O    1.300871   2.172765   0.000000
     9  H    1.898019   2.992492   0.959497   0.000000
    10  N    2.374808   2.604472   3.579773   3.808687   0.000000
    11  H    2.126097   3.164358   2.619959   2.313528   2.121692
    12  H    2.770997   2.969495   3.865725   4.067273   1.013087
    13  H    3.249833   3.535612   4.402828   4.506039   1.008974
    14  H    5.119542   4.802419   6.258358   6.647376   3.917679
    15  C    5.188833   4.622377   6.342193   6.869565   4.182574
    16  H    7.153333   6.532722   8.368252   8.885720   5.758723
    17  H    7.251626   6.733058   8.342340   8.819909   6.204075
    18  C    6.698889   6.064547   7.843790   8.388409   5.614918
    19  H    5.196205   4.322411   6.404257   7.075119   4.166588
    20  O    3.587984   2.896864   4.506487   5.183562   3.785818
    21  C    4.644557   4.023875   5.617639   6.221436   4.384001
    22  N    4.685229   3.998581   5.934652   6.511362   3.430919
    23  H    5.205105   4.643084   6.494816   6.986767   3.522991
    24  O    5.621035   5.051893   6.434530   7.017851   5.595188
    25  H    7.062358   6.280997   8.160346   8.795585   6.222031
    26  H    6.442918   5.883426   7.312562   7.865046   6.161708
    27  Cu   2.785265   2.025113   4.029627   4.673079   2.118741
    28  Cl   4.259624   3.150369   5.247527   6.060810   4.053257
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.286886   0.000000
    13  H    2.553677   1.604642   0.000000
    14  H    5.557035   4.752640   3.580971   0.000000
    15  C    5.964282   4.934807   4.057486   1.086661   0.000000
    16  H    7.718527   6.323737   5.446698   2.592561   2.145237
    17  H    7.905604   6.968455   5.889502   2.366846   2.168897
    18  C    7.456760   6.297680   5.400053   2.140913   1.525435
    19  H    6.173829   4.566009   4.317109   2.922588   2.046612
    20  O    5.048788   4.586249   4.165427   2.814813   2.382077
    21  C    5.834266   5.221731   4.516512   2.063576   1.516153
    22  N    5.444001   3.959401   3.450838   2.088643   1.475425
    23  H    5.614140   3.921859   3.324966   2.343426   2.049963
    24  O    6.862372   6.474536   5.688293   2.863531   2.448328
    25  H    8.068777   6.864159   6.149727   3.042930   2.180012
    26  H    7.540600   7.034462   6.129870   2.883543   2.498840
    27  Cu   3.880766   2.592205   2.720750   3.304690   2.996856
    28  Cl   5.638570   4.052017   4.732930   5.034216   4.327393
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742642   0.000000
    18  C    1.084335   1.087127   0.000000
    19  H    2.714638   3.685489   2.636823   0.000000
    20  O    4.431999   4.165666   3.649224   2.969747   0.000000
    21  C    3.471058   2.981912   2.569332   2.745336   1.211478
    22  N    2.629513   3.419672   2.508819   1.011639   2.647820
    23  H    2.493755   3.622861   2.765620   1.607062   3.596764
    24  O    3.970310   2.943976   2.907190   3.828062   2.174447
    25  H    1.753926   1.776915   1.087234   2.697998   3.777276
    26  H    3.528549   2.235875   2.450761   4.026989   2.997721
    27  Cu   4.658387   5.162777   4.367773   2.447301   2.303232
    28  Cl   5.416435   6.251721   5.250921   2.702992   3.649931
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.399166   0.000000
    23  H    3.280495   1.011331   0.000000
    24  O    1.312452   3.603895   4.427079   0.000000
    25  H    2.758953   2.938005   3.365820   2.896077   0.000000
    26  H    1.915832   3.831349   4.522031   0.958383   2.440210
    27  Cu   2.981830   2.044996   2.636603   4.260487   4.672780
    28  Cl   4.276378   3.141475   3.672384   5.386679   5.134244
                   26         27         28
    26  H    0.000000
    27  Cu   4.871381   0.000000
    28  Cl   5.948387   2.278694   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.12D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.918588    2.387077   -0.685781
      2          6           0       -2.481666    0.980225   -0.869385
      3          1           0       -2.566313    2.977881   -0.047916
      4          1           0       -1.851037    2.881173   -1.648841
      5          1           0       -0.934287    2.348443   -0.226808
      6          6           0       -2.623483    0.318124    0.479738
      7          8           0       -1.779784   -0.457938    0.892582
      8          8           0       -3.637276    0.614726    1.239024
      9          1           0       -4.271243    1.197911    0.816396
     10          7           0       -1.555735    0.135017   -1.633578
     11          1           0       -3.463441    1.017270   -1.343983
     12          1           0       -2.055410   -0.636973   -2.058668
     13          1           0       -1.170136    0.655137   -2.407410
     14          1           0        2.064375    1.556894   -1.163172
     15          6           0        2.442602    0.734379   -0.562136
     16          1           0        4.202810    0.175648   -1.653710
     17          1           0        4.394374    1.659342   -0.759979
     18          6           0        3.958532    0.664332   -0.717068
     19          1           0        2.205109   -1.298396   -0.555692
     20          8           0        0.868883    0.667233    1.224813
     21          6           0        1.948516    1.054686    0.835004
     22          7           0        1.752187   -0.500276   -0.981461
     23          1           0        1.865612   -0.631365   -1.977824
     24          8           0        2.672793    1.814174    1.623124
     25          1           0        4.424303    0.096131    0.084357
     26          1           0        3.535950    2.035090    1.270060
     27         29           0       -0.159947   -0.726883   -0.292695
     28         17           0        0.231190   -2.843310    0.455767
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6653478      0.3793022      0.3090067
 Leave Link  202 at Thu Jul 15 00:45:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.8322197219 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2199
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    294.077 Ang**2
 GePol: Cavity volume                                =    304.843 Ang**3
 Leave Link  301 at Thu Jul 15 00:45:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.45D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.82D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 00:45:31 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 00:45:31 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998974    0.038373   -0.019081   -0.014666 Ang=   5.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7541 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04229593548    
 Leave Link  401 at Thu Jul 15 00:45:37 2021, MaxMem=  4294967296 cpu:        81.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14506803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2197.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.96D-15 for   1605    454.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2197.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.27D-09 for   1573   1563.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.44D-15 for    493.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.67D-15 for   1885    287.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    192.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.96D-16 for   1513    782.
 E= -2747.32192721565    
 DIIS: error= 1.19D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.32192721565     IErMin= 1 ErrMin= 1.19D-01
 ErrMax= 1.19D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D+01 BMatP= 1.08D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.37D-02 MaxDP=8.88D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.05D-02    CP:  1.30D+00
 E= -2746.12242040138     Delta-E=        1.199506814267 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.62D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.32192721565     IErMin= 2 ErrMin= 5.62D-02
 ErrMax= 5.62D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D+01 BMatP= 1.08D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D+00 0.461D+00
 Coeff:      0.539D+00 0.461D+00
 Gap=     0.724 Goal=   None    Shift=    0.000
 Gap=     0.410 Goal=   None    Shift=    0.000
 RMSDP=1.41D-01 MaxDP=1.68D+01 DE= 1.20D+00 OVMax= 4.13D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.10D-02    CP:  1.70D+00 -3.50D-02
 E= -2746.52240539322     Delta-E=       -0.399984991838 Rises=F Damp=F
 DIIS: error= 6.05D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.32192721565     IErMin= 2 ErrMin= 5.62D-02
 ErrMax= 6.05D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D+00 BMatP= 1.08D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.800D-01 0.429D+00 0.491D+00
 Coeff:      0.800D-01 0.429D+00 0.491D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=7.54D-02 MaxDP=1.06D+01 DE=-4.00D-01 OVMax= 4.46D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.45D-03    CP:  9.10D-01  1.52D-01 -1.08D-02
 E= -2747.55428257147     Delta-E=       -1.031877178247 Rises=F Damp=F
 DIIS: error= 6.14D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55428257147     IErMin= 4 ErrMin= 6.14D-03
 ErrMax= 6.14D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-01 BMatP= 9.88D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-02 0.323D-01 0.992D-01 0.863D+00
 Coeff:      0.494D-02 0.323D-01 0.992D-01 0.863D+00
 Gap=     0.358 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=5.54D-03 MaxDP=6.34D-01 DE=-1.03D+00 OVMax= 4.72D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.93D-03    CP:  9.52D-01  1.15D-01  1.99D-02  8.76D-01
 E= -2747.56769341910     Delta-E=       -0.013410847632 Rises=F Damp=F
 DIIS: error= 2.64D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56769341910     IErMin= 5 ErrMin= 2.64D-03
 ErrMax= 2.64D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.74D-02 BMatP= 1.30D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-03-0.210D-01 0.224D-01 0.402D+00 0.597D+00
 Coeff:     -0.222D-03-0.210D-01 0.224D-01 0.402D+00 0.597D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.57D-03 MaxDP=2.61D-01 DE=-1.34D-02 OVMax= 2.34D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.08D-03    CP:  9.66D-01  1.17D-01  1.40D-02  8.73D-01  1.06D+00
 E= -2747.57682913320     Delta-E=       -0.009135714099 Rises=F Damp=F
 DIIS: error= 1.68D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57682913320     IErMin= 6 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.76D-03 BMatP= 4.74D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03-0.133D-01 0.134D-01 0.808D-01 0.233D+00 0.686D+00
 Coeff:     -0.133D-03-0.133D-01 0.134D-01 0.808D-01 0.233D+00 0.686D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.84D-03 MaxDP=2.39D-01 DE=-9.14D-03 OVMax= 1.14D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.56D-04    CP:  9.80D-01  1.02D-01  3.19D-02  8.34D-01  1.13D+00
                    CP:  1.14D+00
 E= -2747.57819102833     Delta-E=       -0.001361895129 Rises=F Damp=F
 DIIS: error= 9.08D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57819102833     IErMin= 7 ErrMin= 9.08D-04
 ErrMax= 9.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-03 BMatP= 7.76D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-04-0.864D-03 0.487D-02-0.116D+00-0.106D+00 0.203D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.932D-04-0.864D-03 0.487D-02-0.116D+00-0.106D+00 0.203D+00
 Coeff:      0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.78D-03 MaxDP=2.35D-01 DE=-1.36D-03 OVMax= 1.51D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.09D-04    CP:  9.92D-01  8.94D-02  5.26D-02  7.92D-01  1.20D+00
                    CP:  1.28D+00  1.99D+00
 E= -2747.57880632073     Delta-E=       -0.000615292397 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57880632073     IErMin= 8 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-04 BMatP= 2.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-04 0.132D-02 0.362D-03-0.383D-01-0.555D-01-0.832D-01
 Coeff-Com:  0.300D+00 0.875D+00
 Coeff:      0.318D-04 0.132D-02 0.362D-03-0.383D-01-0.555D-01-0.832D-01
 Coeff:      0.300D+00 0.875D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.29D-04 MaxDP=6.47D-02 DE=-6.15D-04 OVMax= 6.52D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.44D-04    CP:  9.93D-01  8.68D-02  5.86D-02  7.86D-01  1.19D+00
                    CP:  1.25D+00  2.30D+00  1.45D+00
 E= -2747.57887644780     Delta-E=       -0.000070127072 Rises=F Damp=F
 DIIS: error= 6.41D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57887644780     IErMin= 9 ErrMin= 6.41D-05
 ErrMax= 6.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-05 BMatP= 1.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04 0.597D-03-0.205D-03 0.484D-02-0.647D-03-0.662D-01
 Coeff-Com: -0.398D-01 0.370D+00 0.732D+00
 Coeff:      0.130D-04 0.597D-03-0.205D-03 0.484D-02-0.647D-03-0.662D-01
 Coeff:     -0.398D-01 0.370D+00 0.732D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.93D-04 MaxDP=3.67D-02 DE=-7.01D-05 OVMax= 2.57D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.77D-05    CP:  9.91D-01  8.69D-02  5.99D-02  7.87D-01  1.17D+00
                    CP:  1.21D+00  2.38D+00  1.65D+00  1.45D+00
 E= -2747.57889069716     Delta-E=       -0.000014249357 Rises=F Damp=F
 DIIS: error= 4.76D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57889069716     IErMin=10 ErrMin= 4.76D-05
 ErrMax= 4.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.23D-06 BMatP= 3.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05-0.125D-03 0.216D-03 0.532D-02 0.840D-02 0.275D-02
 Coeff-Com: -0.524D-01-0.998D-01 0.805D-01 0.106D+01
 Coeff:     -0.125D-05-0.125D-03 0.216D-03 0.532D-02 0.840D-02 0.275D-02
 Coeff:     -0.524D-01-0.998D-01 0.805D-01 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=2.69D-02 DE=-1.42D-05 OVMax= 1.94D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.91D-05    CP:  9.91D-01  8.69D-02  6.14D-02  7.87D-01  1.16D+00
                    CP:  1.17D+00  2.45D+00  1.83D+00  1.82D+00  1.33D+00
 E= -2747.57889729110     Delta-E=       -0.000006593940 Rises=F Damp=F
 DIIS: error= 4.38D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57889729110     IErMin=11 ErrMin= 4.38D-05
 ErrMax= 4.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-06 BMatP= 6.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-05-0.139D-03 0.169D-03 0.595D-03 0.240D-02 0.906D-02
 Coeff-Com: -0.993D-02-0.731D-01-0.834D-01 0.230D+00 0.924D+00
 Coeff:     -0.440D-05-0.139D-03 0.169D-03 0.595D-03 0.240D-02 0.906D-02
 Coeff:     -0.993D-02-0.731D-01-0.834D-01 0.230D+00 0.924D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.49D-05 MaxDP=1.11D-02 DE=-6.59D-06 OVMax= 1.34D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  9.90D-01  8.70D-02  6.19D-02  7.87D-01  1.15D+00
                    CP:  1.16D+00  2.47D+00  1.90D+00  1.96D+00  1.58D+00
                    CP:  1.65D+00
 E= -2747.57890109838     Delta-E=       -0.000003807285 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57890109838     IErMin=12 ErrMin= 3.93D-05
 ErrMax= 3.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 2.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-06 0.753D-04-0.107D-03-0.241D-02-0.413D-02-0.389D-02
 Coeff-Com:  0.261D-01 0.692D-01-0.151D-01-0.571D+00-0.159D+00 0.166D+01
 Coeff:      0.430D-06 0.753D-04-0.107D-03-0.241D-02-0.413D-02-0.389D-02
 Coeff:      0.261D-01 0.692D-01-0.151D-01-0.571D+00-0.159D+00 0.166D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.68D-05 MaxDP=1.29D-02 DE=-3.81D-06 OVMax= 2.45D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.90D-01  8.74D-02  6.19D-02  7.86D-01  1.15D+00
                    CP:  1.15D+00  2.49D+00  1.98D+00  2.08D+00  1.92D+00
                    CP:  2.83D+00  2.95D+00
 E= -2747.57890671992     Delta-E=       -0.000005621539 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57890671992     IErMin=13 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-06 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05 0.148D-03-0.219D-03-0.990D-03-0.291D-02-0.833D-02
 Coeff-Com:  0.179D-01 0.801D-01 0.724D-01-0.348D+00-0.856D+00 0.458D+00
 Coeff-Com:  0.159D+01
 Coeff:      0.150D-05 0.148D-03-0.219D-03-0.990D-03-0.291D-02-0.833D-02
 Coeff:      0.179D-01 0.801D-01 0.724D-01-0.348D+00-0.856D+00 0.458D+00
 Coeff:      0.159D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.65D-02 DE=-5.62D-06 OVMax= 3.53D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.47D-05    CP:  9.89D-01  8.81D-02  6.15D-02  7.86D-01  1.15D+00
                    CP:  1.14D+00  2.51D+00  2.08D+00  2.18D+00  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.57891270956     Delta-E=       -0.000005989640 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57891270956     IErMin=14 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.06D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-05 0.374D-04-0.392D-04 0.141D-02 0.190D-02-0.129D-02
 Coeff-Com: -0.122D-01-0.217D-01 0.580D-01 0.339D+00-0.357D+00-0.136D+01
 Coeff-Com:  0.957D+00 0.139D+01
 Coeff:      0.115D-05 0.374D-04-0.392D-04 0.141D-02 0.190D-02-0.129D-02
 Coeff:     -0.122D-01-0.217D-01 0.580D-01 0.339D+00-0.357D+00-0.136D+01
 Coeff:      0.957D+00 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.49D-04 MaxDP=1.92D-02 DE=-5.99D-06 OVMax= 4.40D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.17D-05    CP:  9.88D-01  8.89D-02  6.09D-02  7.85D-01  1.16D+00
                    CP:  1.13D+00  2.53D+00  2.20D+00  2.29D+00  2.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2747.57891690634     Delta-E=       -0.000004196778 Rises=F Damp=F
 DIIS: error= 9.35D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57891690634     IErMin=15 ErrMin= 9.35D-06
 ErrMax= 9.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-07 BMatP= 6.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-06-0.342D-04 0.109D-03 0.726D-03 0.171D-02 0.209D-02
 Coeff-Com: -0.125D-01-0.401D-01-0.387D-02 0.273D+00 0.190D+00-0.771D+00
 Coeff-Com: -0.228D+00 0.604D+00 0.984D+00
 Coeff:      0.483D-06-0.342D-04 0.109D-03 0.726D-03 0.171D-02 0.209D-02
 Coeff:     -0.125D-01-0.401D-01-0.387D-02 0.273D+00 0.190D+00-0.771D+00
 Coeff:     -0.228D+00 0.604D+00 0.984D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.54D-05 MaxDP=8.44D-03 DE=-4.20D-06 OVMax= 2.16D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.87D-01  8.92D-02  6.07D-02  7.84D-01  1.16D+00
                    CP:  1.13D+00  2.55D+00  2.26D+00  2.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.51D+00
 E= -2747.57891764872     Delta-E=       -0.000000742383 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57891764872     IErMin=16 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-08 BMatP= 2.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-06-0.178D-04 0.623D-04 0.499D-04 0.346D-03 0.305D-03
 Coeff-Com: -0.321D-02-0.794D-02-0.680D-02 0.412D-01 0.115D+00-0.590D-01
 Coeff-Com: -0.227D+00-0.154D-01 0.356D+00 0.807D+00
 Coeff:     -0.151D-06-0.178D-04 0.623D-04 0.499D-04 0.346D-03 0.305D-03
 Coeff:     -0.321D-02-0.794D-02-0.680D-02 0.412D-01 0.115D+00-0.590D-01
 Coeff:     -0.227D+00-0.154D-01 0.356D+00 0.807D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=1.78D-03 DE=-7.42D-07 OVMax= 4.21D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  9.87D-01  8.92D-02  6.07D-02  7.84D-01  1.16D+00
                    CP:  1.13D+00  2.55D+00  2.27D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.28D+00
 E= -2747.57891769752     Delta-E=       -0.000000048797 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57891769752     IErMin=17 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.90D-09 BMatP= 4.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-06 0.216D-05-0.105D-04-0.106D-03-0.260D-03-0.475D-03
 Coeff-Com:  0.246D-02 0.952D-02 0.665D-03-0.633D-01-0.349D-01 0.192D+00
 Coeff-Com:  0.287D-01-0.166D+00-0.219D+00 0.176D+00 0.107D+01
 Coeff:     -0.123D-06 0.216D-05-0.105D-04-0.106D-03-0.260D-03-0.475D-03
 Coeff:      0.246D-02 0.952D-02 0.665D-03-0.633D-01-0.349D-01 0.192D+00
 Coeff:      0.287D-01-0.166D+00-0.219D+00 0.176D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.75D-06 MaxDP=6.90D-04 DE=-4.88D-08 OVMax= 1.33D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.87D-01  8.93D-02  6.07D-02  7.84D-01  1.16D+00
                    CP:  1.12D+00  2.56D+00  2.27D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.39D+00  1.99D+00
 E= -2747.57891770778     Delta-E=       -0.000000010264 Rises=F Damp=F
 DIIS: error= 9.76D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57891770778     IErMin=18 ErrMin= 9.76D-07
 ErrMax= 9.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-09 BMatP= 6.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-07 0.145D-05-0.971D-05-0.365D-05-0.336D-04 0.872D-04
 Coeff-Com:  0.437D-03 0.340D-03 0.657D-04-0.373D-02-0.788D-02 0.870D-02
 Coeff-Com:  0.158D-01-0.128D-03-0.350D-01-0.775D-01 0.164D-01 0.108D+01
 Coeff:     -0.581D-07 0.145D-05-0.971D-05-0.365D-05-0.336D-04 0.872D-04
 Coeff:      0.437D-03 0.340D-03 0.657D-04-0.373D-02-0.788D-02 0.870D-02
 Coeff:      0.158D-01-0.128D-03-0.350D-01-0.775D-01 0.164D-01 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.42D-04 DE=-1.03D-08 OVMax= 4.34D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.19D-07    CP:  9.87D-01  8.93D-02  6.07D-02  7.84D-01  1.16D+00
                    CP:  1.12D+00  2.55D+00  2.28D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.41D+00  2.20D+00  1.24D+00
 E= -2747.57891771113     Delta-E=       -0.000000003349 Rises=F Damp=F
 DIIS: error= 8.79D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57891771113     IErMin=19 ErrMin= 8.79D-07
 ErrMax= 8.79D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-09 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-07-0.319D-06 0.212D-05 0.158D-04 0.492D-04 0.128D-03
 Coeff-Com: -0.650D-03-0.270D-02-0.453D-03 0.168D-01 0.105D-01-0.499D-01
 Coeff-Com: -0.127D-01 0.454D-01 0.686D-01-0.488D-01-0.316D+00-0.134D+00
 Coeff-Com:  0.142D+01
 Coeff:      0.474D-07-0.319D-06 0.212D-05 0.158D-04 0.492D-04 0.128D-03
 Coeff:     -0.650D-03-0.270D-02-0.453D-03 0.168D-01 0.105D-01-0.499D-01
 Coeff:     -0.127D-01 0.454D-01 0.686D-01-0.488D-01-0.316D+00-0.134D+00
 Coeff:      0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.58D-04 DE=-3.35D-09 OVMax= 4.97D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  9.87D-01  8.93D-02  6.07D-02  7.84D-01  1.16D+00
                    CP:  1.12D+00  2.56D+00  2.28D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.42D+00  2.37D+00  1.58D+00  2.16D+00
 E= -2747.57891771501     Delta-E=       -0.000000003879 Rises=F Damp=F
 DIIS: error= 7.36D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891771501     IErMin=20 ErrMin= 7.36D-07
 ErrMax= 7.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-07-0.153D-05 0.848D-05 0.105D-04 0.379D-04-0.622D-04
 Coeff-Com: -0.378D-03-0.352D-03 0.142D-03 0.358D-02 0.415D-02-0.880D-02
 Coeff-Com: -0.968D-02 0.389D-02 0.278D-01 0.397D-01-0.269D-01-0.812D+00
 Coeff-Com:  0.844D-01 0.169D+01
 Coeff:      0.440D-07-0.153D-05 0.848D-05 0.105D-04 0.379D-04-0.622D-04
 Coeff:     -0.378D-03-0.352D-03 0.142D-03 0.358D-02 0.415D-02-0.880D-02
 Coeff:     -0.968D-02 0.389D-02 0.278D-01 0.397D-01-0.269D-01-0.812D+00
 Coeff:      0.844D-01 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=2.23D-04 DE=-3.88D-09 OVMax= 7.41D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57891771897     Delta-E=       -0.000000003963 Rises=F Damp=F
 DIIS: error= 5.15D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891771897     IErMin=20 ErrMin= 5.15D-07
 ErrMax= 5.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-10 BMatP= 9.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-07 0.806D-06 0.651D-06-0.128D-04-0.187D-03 0.446D-03
 Coeff-Com:  0.248D-02 0.112D-02-0.130D-01-0.120D-01 0.376D-01 0.145D-01
 Coeff-Com: -0.335D-01-0.589D-01 0.422D-01 0.282D+00 0.925D-01-0.144D+01
 Coeff-Com:  0.779D-02 0.207D+01
 Coeff:     -0.206D-07 0.806D-06 0.651D-06-0.128D-04-0.187D-03 0.446D-03
 Coeff:      0.248D-02 0.112D-02-0.130D-01-0.120D-01 0.376D-01 0.145D-01
 Coeff:     -0.335D-01-0.589D-01 0.422D-01 0.282D+00 0.925D-01-0.144D+01
 Coeff:      0.779D-02 0.207D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=2.72D-04 DE=-3.96D-09 OVMax= 1.13D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.00D+00
 E= -2747.57891772283     Delta-E=       -0.000000003863 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891772283     IErMin=20 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-10 BMatP= 4.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-07 0.264D-05 0.610D-05-0.921D-05 0.134D-03 0.366D-03
 Coeff-Com:  0.125D-03-0.231D-02-0.177D-02 0.779D-02 0.255D-02-0.731D-02
 Coeff-Com: -0.167D-01 0.952D-02 0.791D-01 0.219D+00-0.496D+00-0.491D+00
 Coeff-Com:  0.770D+00 0.927D+00
 Coeff:     -0.176D-07 0.264D-05 0.610D-05-0.921D-05 0.134D-03 0.366D-03
 Coeff:      0.125D-03-0.231D-02-0.177D-02 0.779D-02 0.255D-02-0.731D-02
 Coeff:     -0.167D-01 0.952D-02 0.791D-01 0.219D+00-0.496D+00-0.491D+00
 Coeff:      0.770D+00 0.927D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.32D-07 MaxDP=1.22D-04 DE=-3.86D-09 OVMax= 4.16D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.00D+00  1.36D+00
 E= -2747.57891772337     Delta-E=       -0.000000000537 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891772337     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-06 0.444D-05 0.564D-04-0.111D-03-0.712D-03-0.363D-03
 Coeff-Com:  0.355D-02 0.364D-02-0.975D-02-0.483D-02 0.877D-02 0.156D-01
 Coeff-Com: -0.868D-02-0.686D-01 0.994D-02 0.323D+00-0.112D+00-0.445D+00
 Coeff-Com:  0.234D+00 0.105D+01
 Coeff:     -0.694D-06 0.444D-05 0.564D-04-0.111D-03-0.712D-03-0.363D-03
 Coeff:      0.355D-02 0.364D-02-0.975D-02-0.483D-02 0.877D-02 0.156D-01
 Coeff:     -0.868D-02-0.686D-01 0.994D-02 0.323D+00-0.112D+00-0.445D+00
 Coeff:      0.234D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.49D-07 MaxDP=5.00D-05 DE=-5.37D-10 OVMax= 1.34D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.87D-08    CP:  1.00D+00  1.49D+00  1.90D+00
 E= -2747.57891772333     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 6.55D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57891772337     IErMin=20 ErrMin= 6.55D-08
 ErrMax= 6.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-12 BMatP= 2.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-06 0.120D-04-0.276D-04-0.123D-03-0.837D-04 0.633D-03
 Coeff-Com:  0.567D-03-0.186D-02-0.807D-03 0.190D-02 0.378D-02-0.375D-02
 Coeff-Com: -0.177D-01-0.244D-01 0.111D+00 0.470D-01-0.167D+00-0.881D-01
 Coeff-Com:  0.135D+00 0.100D+01
 Coeff:     -0.716D-06 0.120D-04-0.276D-04-0.123D-03-0.837D-04 0.633D-03
 Coeff:      0.567D-03-0.186D-02-0.807D-03 0.190D-02 0.378D-02-0.375D-02
 Coeff:     -0.177D-01-0.244D-01 0.111D+00 0.470D-01-0.167D+00-0.881D-01
 Coeff:      0.135D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.97D-08 MaxDP=1.38D-05 DE= 4.37D-11 OVMax= 2.22D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  1.00D+00  1.50D+00  2.15D+00  1.34D+00
 E= -2747.57891772339     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 5.54D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891772339     IErMin=20 ErrMin= 5.54D-08
 ErrMax= 5.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-12 BMatP= 5.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-05 0.115D-04 0.945D-04 0.609D-04-0.420D-03-0.632D-03
 Coeff-Com:  0.111D-02 0.937D-03-0.987D-03-0.226D-02 0.294D-03 0.102D-01
 Coeff-Com: -0.207D-02-0.547D-01 0.251D-01 0.822D-01-0.631D-01-0.239D+00
 Coeff-Com:  0.993D-01 0.114D+01
 Coeff:     -0.605D-05 0.115D-04 0.945D-04 0.609D-04-0.420D-03-0.632D-03
 Coeff:      0.111D-02 0.937D-03-0.987D-03-0.226D-02 0.294D-03 0.102D-01
 Coeff:     -0.207D-02-0.547D-01 0.251D-01 0.822D-01-0.631D-01-0.239D+00
 Coeff:      0.993D-01 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=3.89D-06 DE=-6.18D-11 OVMax= 1.70D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.52D+00  2.17D+00  1.52D+00  1.28D+00
 E= -2747.57891772344     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891772344     IErMin=20 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-12 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04 0.436D-04 0.869D-05-0.367D-03-0.292D-03 0.111D-02
 Coeff-Com:  0.467D-03-0.984D-03-0.204D-02 0.787D-03 0.825D-02 0.108D-01
 Coeff-Com: -0.458D-01-0.122D-01 0.693D-01 0.100D-01-0.105D+00-0.348D+00
 Coeff-Com:  0.352D+00 0.106D+01
 Coeff:      0.152D-04 0.436D-04 0.869D-05-0.367D-03-0.292D-03 0.111D-02
 Coeff:      0.467D-03-0.984D-03-0.204D-02 0.787D-03 0.825D-02 0.108D-01
 Coeff:     -0.458D-01-0.122D-01 0.693D-01 0.100D-01-0.105D+00-0.348D+00
 Coeff:      0.352D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=4.54D-06 DE=-5.18D-11 OVMax= 1.82D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.52D+00  2.13D+00  1.65D+00  1.52D+00
                    CP:  1.72D+00
 E= -2747.57891772343     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 4.12D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57891772344     IErMin=20 ErrMin= 4.12D-08
 ErrMax= 4.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-12 BMatP= 1.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-05 0.285D-04 0.357D-04-0.175D-04-0.652D-05-0.252D-04
 Coeff-Com: -0.936D-04-0.292D-03 0.115D-02 0.271D-02 0.671D-02-0.208D-01
 Coeff-Com: -0.210D-01 0.307D-01 0.463D-01 0.455D-01-0.282D+00-0.486D+00
 Coeff-Com:  0.371D+00 0.131D+01
 Coeff:      0.276D-05 0.285D-04 0.357D-04-0.175D-04-0.652D-05-0.252D-04
 Coeff:     -0.936D-04-0.292D-03 0.115D-02 0.271D-02 0.671D-02-0.208D-01
 Coeff:     -0.210D-01 0.307D-01 0.463D-01 0.455D-01-0.282D+00-0.486D+00
 Coeff:      0.371D+00 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.40D-08 MaxDP=3.36D-06 DE= 9.09D-12 OVMax= 2.72D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.53D+00  2.10D+00  1.76D+00  1.82D+00
                    CP:  2.42D+00  2.13D+00
 E= -2747.57891772342     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57891772344     IErMin=20 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.92D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-04-0.678D-04 0.708D-04 0.172D-03-0.216D-03-0.577D-05
 Coeff-Com:  0.527D-03-0.688D-03-0.328D-02-0.810D-02 0.350D-01 0.142D-01
 Coeff-Com: -0.582D-01-0.251D-01 0.660D-01 0.372D+00-0.180D+00-0.839D+00
 Coeff-Com: -0.316D+00 0.194D+01
 Coeff:     -0.285D-04-0.678D-04 0.708D-04 0.172D-03-0.216D-03-0.577D-05
 Coeff:      0.527D-03-0.688D-03-0.328D-02-0.810D-02 0.350D-01 0.142D-01
 Coeff:     -0.582D-01-0.251D-01 0.660D-01 0.372D+00-0.180D+00-0.839D+00
 Coeff:     -0.316D+00 0.194D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.89D-08 MaxDP=4.13D-06 DE= 8.19D-12 OVMax= 3.36D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.53D+00  2.05D+00  1.88D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00
 E= -2747.57891772343     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57891772344     IErMin=20 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-13 BMatP= 7.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-04-0.950D-04-0.177D-03 0.156D-03 0.276D-03 0.175D-03
 Coeff-Com: -0.103D-02-0.157D-02-0.334D-02 0.834D-02 0.124D-01-0.967D-02
 Coeff-Com: -0.308D-01-0.475D-01 0.189D+00 0.407D+00-0.325D+00-0.104D+01
 Coeff-Com:  0.147D+00 0.169D+01
 Coeff:      0.244D-04-0.950D-04-0.177D-03 0.156D-03 0.276D-03 0.175D-03
 Coeff:     -0.103D-02-0.157D-02-0.334D-02 0.834D-02 0.124D-01-0.967D-02
 Coeff:     -0.308D-01-0.475D-01 0.189D+00 0.407D+00-0.325D+00-0.104D+01
 Coeff:      0.147D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.54D-08 MaxDP=5.12D-06 DE=-4.55D-12 OVMax= 3.55D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.54D+00  2.03D+00  2.08D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00  2.81D+00
 E= -2747.57891772346     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891772346     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-13 BMatP= 4.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-04 0.376D-04 0.109D-03-0.347D-04-0.278D-03-0.179D-03
 Coeff-Com:  0.118D-02 0.138D-02-0.893D-02 0.186D-02 0.150D-01-0.944D-02
 Coeff-Com: -0.504D-01-0.306D-01 0.280D+00 0.160D+00-0.374D+00-0.716D+00
 Coeff-Com:  0.655D+00 0.108D+01
 Coeff:     -0.504D-04 0.376D-04 0.109D-03-0.347D-04-0.278D-03-0.179D-03
 Coeff:      0.118D-02 0.138D-02-0.893D-02 0.186D-02 0.150D-01-0.944D-02
 Coeff:     -0.504D-01-0.306D-01 0.280D+00 0.160D+00-0.374D+00-0.716D+00
 Coeff:      0.655D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=2.62D-06 DE=-3.00D-11 OVMax= 2.02D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.55D+00  2.02D+00  2.20D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00  3.00D+00  1.44D+00
 E= -2747.57891772349     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 3.94D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57891772349     IErMin=20 ErrMin= 3.94D-09
 ErrMax= 3.94D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.26D-14 BMatP= 1.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.944D-05-0.853D-04-0.152D-03 0.471D-03 0.126D-02
 Coeff-Com:  0.200D-02-0.104D-01-0.578D-02 0.165D-01 0.134D-01-0.419D-02
 Coeff-Com: -0.138D+00-0.597D-01 0.288D+00 0.322D+00-0.469D+00-0.438D+00
 Coeff-Com:  0.500D+00 0.982D+00
 Coeff:      0.557D-04-0.944D-05-0.853D-04-0.152D-03 0.471D-03 0.126D-02
 Coeff:      0.200D-02-0.104D-01-0.578D-02 0.165D-01 0.134D-01-0.419D-02
 Coeff:     -0.138D+00-0.597D-01 0.288D+00 0.322D+00-0.469D+00-0.438D+00
 Coeff:      0.500D+00 0.982D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.55D-06 DE=-3.27D-11 OVMax= 9.64D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.04D-09    CP:  1.00D+00  1.55D+00  2.02D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00  3.00D+00  1.72D+00
                    CP:  1.51D+00
 E= -2747.57891772345     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.16D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57891772349     IErMin=20 ErrMin= 1.16D-09
 ErrMax= 1.16D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-15 BMatP= 5.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.213D-05 0.779D-04 0.420D-04-0.265D-03-0.129D-02
 Coeff-Com:  0.266D-02 0.129D-02-0.391D-02-0.768D-03 0.641D-02 0.123D-01
 Coeff-Com: -0.328D-01-0.239D-01 0.361D-01 0.982D-01-0.110D+00-0.113D+00
 Coeff-Com:  0.605D-01 0.107D+01
 Coeff:     -0.187D-04 0.213D-05 0.779D-04 0.420D-04-0.265D-03-0.129D-02
 Coeff:      0.266D-02 0.129D-02-0.391D-02-0.768D-03 0.641D-02 0.123D-01
 Coeff:     -0.328D-01-0.239D-01 0.361D-01 0.982D-01-0.110D+00-0.113D+00
 Coeff:      0.605D-01 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.00D-09 MaxDP=3.56D-07 DE= 4.64D-11 OVMax= 1.57D-07

 Error on total polarization charges =  0.01457
 SCF Done:  E(UBHandHLYP) =  -2747.57891772     A.U. after   32 cycles
            NFock= 32  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739123796946D+03 PE=-9.654666098603D+03 EE= 2.594131164212D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Thu Jul 15 00:50:29 2021, MaxMem=  4294967296 cpu:      4650.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14651976D+03


 **** Warning!!: The largest beta MO coefficient is  0.14748660D+03

 Leave Link  801 at Thu Jul 15 00:50:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 00:50:30 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 00:50:30 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 03:02:22 2021, MaxMem=  4294967296 cpu:      4614.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.58D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.00D+00 5.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-01 1.73D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.36D-03 8.10D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.18D-05 6.02D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-07 4.51D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-09 6.10D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-11 4.49D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-13 3.22D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-15 4.32D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.78D-16 1.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 03:23:41 2021, MaxMem=  4294967296 cpu:     18664.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 15 03:23:57 2021, MaxMem=  4294967296 cpu:       233.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 03:23:57 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 03:27:54 2021, MaxMem=  4294967296 cpu:      3560.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.56031556D-02 4.94170314D+00-5.07584047D+00
 Polarizability= 1.70255068D+02-2.33105872D+00 1.59680264D+02
                -3.54024327D+00-4.26098696D+00 1.40063332D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000802670   -0.000616276   -0.000153779
      2        6          -0.002448973   -0.003649479    0.000726307
      3        1           0.000135550    0.000438480    0.000864839
      4        1          -0.000399003    0.000149727   -0.000433686
      5        1          -0.000003555    0.000053997    0.001602071
      6        6           0.001814482    0.000144485   -0.000574053
      7        8          -0.000946022   -0.001143475    0.000252805
      8        8           0.000613433   -0.001041372   -0.000698956
      9        1           0.000965527   -0.000473035    0.000522451
     10        7          -0.002081019    0.004870491   -0.000778231
     11        1          -0.000365244    0.003023588   -0.001342551
     12        1           0.000680471    0.000204771   -0.001639221
     13        1           0.000436071    0.002186964   -0.000771689
     14        1          -0.002492496   -0.000997678    0.002856255
     15        6          -0.000916784   -0.001175060   -0.000320536
     16        1           0.000182948    0.000633693    0.000776897
     17        1           0.000631308   -0.001131142   -0.001393151
     18        6           0.000061471   -0.000661977   -0.001029543
     19        1          -0.001175352   -0.000139525   -0.001040541
     20        8          -0.002179070    0.000200586    0.001800300
     21        6           0.004374979   -0.001950923   -0.001374049
     22        7          -0.000391604    0.000713015    0.003439307
     23        1           0.002103043   -0.000029657    0.001705812
     24        8          -0.000604505    0.000266327   -0.000094839
     25        1          -0.000582270    0.000138882    0.000520428
     26        1          -0.000707229    0.000898671    0.001012749
     27       29           0.004081342    0.000214670   -0.003132965
     28       17          -0.001590169   -0.001128746   -0.001302429
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004870491 RMS     0.001531496
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 03:27:55 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.022463246 RMS     0.003366978
 Search for a local minimum.
 Step number  18 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33670D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.79694.
 Iteration  1 RMS(Cart)=  0.21940923 RMS(Int)=  0.01435296
 Iteration  2 RMS(Cart)=  0.05709082 RMS(Int)=  0.00085504
 Iteration  3 RMS(Cart)=  0.00163890 RMS(Int)=  0.00007318
 Iteration  4 RMS(Cart)=  0.00000164 RMS(Int)=  0.00007318
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007318
 ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88454   0.00040   0.00273   0.00000   0.00273   2.88727
    R2        2.04882   0.00016  -0.00046   0.00000  -0.00046   2.04836
    R3        2.04944  -0.00012  -0.00034   0.00000  -0.00034   2.04910
    R4        2.05363  -0.00133   0.00049   0.00000   0.00049   2.05412
    R5        2.85256   0.00347   0.00141   0.00000   0.00141   2.85397
    R6        2.77456   0.00293   0.00247   0.00000   0.00247   2.77703
    R7        2.06188  -0.00273  -0.00589   0.00000  -0.00589   2.05599
    R8        2.30247  -0.00219   0.00204   0.00000   0.00204   2.30451
    R9        2.45829   0.00211   0.00048   0.00000   0.00048   2.45877
   R10        3.82691  -0.00343  -0.00016   0.00000  -0.00016   3.82675
   R11        1.81319   0.00083   0.00190   0.00000   0.00190   1.81509
   R12        1.91446  -0.00106  -0.00125   0.00000  -0.00125   1.91321
   R13        1.90668   0.00120   0.00156   0.00000   0.00156   1.90824
   R14        2.05349   0.00147   0.00493   0.00000   0.00493   2.05842
   R15        2.88265  -0.00026  -0.00091   0.00000  -0.00091   2.88175
   R16        3.86754  -0.00038   0.00924   0.00000   0.00923   3.87677
   R17        2.86511   0.00250   0.01074   0.00000   0.01073   2.87584
   R18        2.78815  -0.00315  -0.00768   0.00000  -0.00762   2.78053
   R19        2.04910   0.00012   0.00018   0.00000   0.00018   2.04927
   R20        2.05437  -0.00095  -0.00037   0.00000  -0.00037   2.05400
   R21        2.05457  -0.00052  -0.00091   0.00000  -0.00091   2.05366
   R22        1.91172   0.00101   0.00040   0.00000   0.00040   1.91212
   R23        3.03691   0.00033   0.00365   0.00000   0.00363   3.04054
   R24        2.28936  -0.00050  -0.00077   0.00000  -0.00080   2.28857
   R25        4.35248  -0.00204   0.01928   0.00000   0.01925   4.37173
   R26        2.48018  -0.00048  -0.00079   0.00000  -0.00079   2.47938
   R27        1.91114  -0.00056  -0.00027   0.00000  -0.00026   1.91088
   R28        3.86448  -0.00384  -0.01200   0.00000  -0.01198   3.85250
   R29        1.81108   0.00092   0.00097   0.00000   0.00097   1.81205
   R30        4.30611   0.00226  -0.01476   0.00000  -0.01476   4.29135
    A1        1.93117   0.00072   0.00070   0.00000   0.00070   1.93187
    A2        1.91353  -0.00057  -0.00116   0.00000  -0.00116   1.91237
    A3        1.93066   0.00086   0.00014   0.00000   0.00014   1.93080
    A4        1.88745  -0.00026  -0.00086   0.00000  -0.00086   1.88660
    A5        1.88810  -0.00017   0.00428   0.00000   0.00428   1.89238
    A6        1.91221  -0.00061  -0.00313   0.00000  -0.00313   1.90909
    A7        1.90860   0.00116  -0.01549   0.00000  -0.01549   1.89310
    A8        1.93964  -0.00414   0.00182   0.00000   0.00181   1.94145
    A9        1.93152  -0.00164  -0.00694   0.00000  -0.00695   1.92457
   A10        1.84620   0.00078   0.01376   0.00000   0.01376   1.85996
   A11        1.89559   0.00079   0.01739   0.00000   0.01740   1.91298
   A12        1.93971   0.00327  -0.00954   0.00000  -0.00951   1.93020
   A13        2.11432  -0.01216  -0.00591   0.00000  -0.00588   2.10844
   A14        2.08848   0.00719   0.00463   0.00000   0.00466   2.09314
   A15        2.07956   0.00495  -0.00004   0.00000  -0.00002   2.07954
   A16        2.02656  -0.02246  -0.00250   0.00000  -0.00250   2.02406
   A17        1.97840   0.00157   0.00418   0.00000   0.00418   1.98257
   A18        1.92412   0.00065  -0.00094   0.00000  -0.00094   1.92317
   A19        1.92138  -0.00007  -0.00572   0.00000  -0.00572   1.91566
   A20        1.83330   0.00098   0.01011   0.00000   0.01011   1.84341
   A21        1.90125   0.00101  -0.00283   0.00000  -0.00282   1.89844
   A22        2.36478  -0.00099  -0.01691   0.00000  -0.01687   2.34792
   A23        1.80940   0.00002   0.00849   0.00000   0.00849   1.81790
   A24        1.88950  -0.00104  -0.01621   0.00000  -0.01624   1.87325
   A25        1.64088  -0.00066   0.02015   0.00000   0.02009   1.66097
   A26        2.01213  -0.00084  -0.00010   0.00000  -0.00015   2.01198
   A27        1.97984  -0.00039   0.00614   0.00000   0.00613   1.98597
   A28        1.74073   0.00117  -0.00898   0.00000  -0.00893   1.73180
   A29        1.86105   0.00121   0.00337   0.00000   0.00346   1.86450
   A30        1.90954  -0.00009  -0.00056   0.00000  -0.00056   1.90898
   A31        1.93949  -0.00015  -0.00189   0.00000  -0.00189   1.93760
   A32        1.95505   0.00043   0.00169   0.00000   0.00169   1.95673
   A33        1.86301   0.00023   0.00151   0.00000   0.00151   1.86453
   A34        1.88040   0.00000  -0.00048   0.00000  -0.00048   1.87993
   A35        1.91312  -0.00042  -0.00024   0.00000  -0.00024   1.91287
   A36        1.16959  -0.00110  -0.00567   0.00000  -0.00563   1.16396
   A37        1.96023  -0.00188  -0.01797   0.00000  -0.01786   1.94237
   A38        2.11689  -0.00017  -0.00281   0.00000  -0.00272   2.11418
   A39        2.08952  -0.00299  -0.00446   0.00000  -0.00451   2.08501
   A40        2.07561   0.00311   0.00701   0.00000   0.00697   2.08258
   A41        1.91345   0.00000  -0.00081   0.00000  -0.00077   1.91268
   A42        2.02033  -0.00113  -0.02466   0.00000  -0.02439   1.99594
   A43        1.76140  -0.00039   0.03055   0.00000   0.03045   1.79185
   A44        2.00681   0.00045  -0.01402   0.00000  -0.01398   1.99283
   A45        1.99236  -0.00148  -0.00246   0.00000  -0.00246   1.98990
   A46        1.46187   0.00727   0.14121   0.00000   0.14123   1.60310
   A47        1.63925   0.00336  -0.00804   0.00000  -0.00752   1.63173
   A48        1.30484   0.00220   0.00383   0.00000   0.00395   1.30879
   A49        1.84326   0.00222   0.02263   0.00000   0.02271   1.86596
   A50        1.62387   0.00150   0.00137   0.00000   0.00163   1.62550
   A51        2.76671   0.00947   0.14504   0.00000   0.14518   2.91189
   A52        3.16347   0.00691   0.02956   0.00000   0.02933   3.19279
    D1       -1.02302  -0.00101   0.01690   0.00000   0.01691  -1.00611
    D2       -3.05474  -0.00025   0.00848   0.00000   0.00848  -3.04627
    D3        1.06446  -0.00031   0.02436   0.00000   0.02435   1.08881
    D4       -3.10335  -0.00077   0.01826   0.00000   0.01827  -3.08509
    D5        1.14811  -0.00001   0.00983   0.00000   0.00983   1.15794
    D6       -1.01588  -0.00008   0.02572   0.00000   0.02571  -0.99017
    D7        1.06910  -0.00019   0.02282   0.00000   0.02282   1.09192
    D8       -0.96262   0.00057   0.01439   0.00000   0.01439  -0.94823
    D9       -3.12661   0.00051   0.03027   0.00000   0.03026  -3.09635
   D10       -1.71928  -0.00291   0.00469   0.00000   0.00469  -1.71458
   D11        1.37827  -0.00315  -0.02092   0.00000  -0.02092   1.35735
   D12        0.37092  -0.00676   0.00631   0.00000   0.00634   0.37726
   D13       -2.81473  -0.00700  -0.01930   0.00000  -0.01927  -2.83400
   D14        2.45443  -0.00209   0.01208   0.00000   0.01205   2.46647
   D15       -0.73121  -0.00233  -0.01354   0.00000  -0.01357  -0.74478
   D16       -2.75330   0.00021   0.10545   0.00000   0.10545  -2.64785
   D17       -0.73872   0.00174   0.11384   0.00000   0.11384  -0.62488
   D18        1.46020   0.00056   0.11485   0.00000   0.11486   1.57506
   D19       -2.80840   0.00209   0.12323   0.00000   0.12324  -2.68516
   D20       -0.59398  -0.00254   0.09103   0.00000   0.09101  -0.50297
   D21        1.42060  -0.00102   0.09941   0.00000   0.09940   1.52000
   D22        0.04850  -0.01324  -0.13393   0.00000  -0.13394  -0.08544
   D23       -3.04927  -0.01306  -0.10865   0.00000  -0.10864   3.12528
   D24        0.09261   0.00031   0.02351   0.00000   0.02350   0.11611
   D25       -3.09215  -0.00036  -0.00185   0.00000  -0.00184  -3.09399
   D26        1.79089  -0.00579  -0.10871   0.00000  -0.10853   1.68236
   D27       -2.65449  -0.00357  -0.07739   0.00000  -0.07758  -2.73207
   D28       -1.38358   0.00106   0.00416   0.00000   0.00416  -1.37942
   D29        0.66923   0.00120   0.00453   0.00000   0.00454   0.67377
   D30        2.81568   0.00085   0.00405   0.00000   0.00406   2.81974
   D31        1.08170   0.00001  -0.00459   0.00000  -0.00458   1.07712
   D32        3.13451   0.00015  -0.00422   0.00000  -0.00420   3.13030
   D33       -1.00223  -0.00019  -0.00470   0.00000  -0.00469  -1.00691
   D34        2.87499   0.00085  -0.00455   0.00000  -0.00453   2.87046
   D35       -1.35539   0.00098  -0.00418   0.00000  -0.00415  -1.35954
   D36        0.79106   0.00064  -0.00466   0.00000  -0.00463   0.78643
   D37        0.72211   0.00020  -0.01443   0.00000  -0.01447   0.70764
   D38        2.77491   0.00033  -0.01405   0.00000  -0.01409   2.76083
   D39       -1.36182  -0.00001  -0.01453   0.00000  -0.01457  -1.37639
   D40        0.38274  -0.00058   0.03493   0.00000   0.03496   0.41769
   D41       -1.75307  -0.00066   0.02698   0.00000   0.02696  -1.72611
   D42        2.49646   0.00017   0.02409   0.00000   0.02410   2.52056
   D43        1.55527  -0.00127  -0.03432   0.00000  -0.03432   1.52095
   D44       -1.53408  -0.00033  -0.02901   0.00000  -0.02899  -1.56307
   D45       -2.65163  -0.00047  -0.03211   0.00000  -0.03212  -2.68375
   D46        0.54220   0.00048  -0.02679   0.00000  -0.02679   0.51541
   D47       -0.92050  -0.00083  -0.01384   0.00000  -0.01391  -0.93441
   D48        2.27333   0.00011  -0.00853   0.00000  -0.00858   2.26475
   D49       -0.43710  -0.00060  -0.02125   0.00000  -0.02125  -0.45835
   D50        2.75673   0.00034  -0.01594   0.00000  -0.01592   2.74081
   D51        0.95991  -0.00109   0.01550   0.00000   0.01547   0.97538
   D52       -1.34505  -0.00070   0.05725   0.00000   0.05725  -1.28780
   D53       -1.15240  -0.00139   0.02651   0.00000   0.02650  -1.12590
   D54        2.82582  -0.00099   0.06826   0.00000   0.06828   2.89410
   D55        2.89715  -0.00096   0.01950   0.00000   0.01951   2.91666
   D56        0.59219  -0.00057   0.06125   0.00000   0.06128   0.65347
   D57        0.09994   0.00066  -0.02765   0.00000  -0.02768   0.07226
   D58       -3.09348  -0.00046  -0.03331   0.00000  -0.03334  -3.12682
   D59       -2.93428   0.00607   0.07680   0.00000   0.07655  -2.85772
   D60        0.18544  -0.00084   0.04724   0.00000   0.04722   0.23267
   D61        1.73721   0.00078   0.04362   0.00000   0.04388   1.78109
   D62       -0.11542   0.00023   0.00415   0.00000   0.00415  -0.11127
   D63        3.07717   0.00125   0.00967   0.00000   0.00967   3.08684
   D64       -0.43358   0.00055  -0.05521   0.00000  -0.05530  -0.48888
   D65       -2.27240  -0.00131  -0.07821   0.00000  -0.07831  -2.35071
   D66        1.62365   0.00131  -0.03302   0.00000  -0.03299   1.59065
   D67       -0.21518  -0.00055  -0.05602   0.00000  -0.05600  -0.27118
   D68       -2.69413   0.00124  -0.01749   0.00000  -0.01746  -2.71159
   D69        1.75024  -0.00062  -0.04049   0.00000  -0.04047   1.70977
         Item               Value     Threshold  Converged?
 Maximum Force            0.022463     0.000450     NO 
 RMS     Force            0.003367     0.000300     NO 
 Maximum Displacement     1.038260     0.001800     NO 
 RMS     Displacement     0.266589     0.001200     NO 
 Predicted change in Energy=-5.594862D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 03:28:03 2021, MaxMem=  4294967296 cpu:       122.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.016395    2.184248    1.243559
      2          6           0       -4.046530    1.057592    1.305806
      3          1           0       -2.027622    1.812957    1.487303
      4          1           0       -3.274567    2.952666    1.963746
      5          1           0       -2.984276    2.619164    0.247882
      6          6           0       -3.620328   -0.033510    0.352535
      7          8           0       -4.105782   -0.112624   -0.763370
      8          8           0       -2.669849   -0.855517    0.689913
      9          1           0       -2.375006   -0.750397    1.597978
     10          7           0       -5.366633    1.517705    0.852842
     11          1           0       -4.106614    0.657171    2.315638
     12          1           0       -6.097317    0.981433    1.303972
     13          1           0       -5.512803    2.473925    1.142613
     14          1           0       -5.795987    4.382149   -0.733948
     15          6           0       -5.998451    4.073402   -1.758738
     16          1           0       -7.801520    5.156134   -2.177572
     17          1           0       -6.380427    6.166265   -2.170800
     18          6           0       -6.757027    5.190666   -2.467097
     19          1           0       -7.070546    2.549289   -2.616832
     20          8           0       -4.132086    2.657419   -2.206076
     21          6           0       -4.624098    3.757001   -2.330589
     22          7           0       -6.736596    2.802113   -1.695750
     23          1           0       -7.567906    2.920336   -1.132317
     24          8           0       -3.932649    4.708191   -2.912451
     25          1           0       -6.710390    5.094987   -3.548622
     26          1           0       -4.411480    5.532834   -3.013275
     27         29           0       -5.597450    1.193249   -1.176113
     28         17           0       -6.479612   -0.115936   -2.808519
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527877   0.000000
     3  H    1.083947   2.163217   0.000000
     4  H    1.084337   2.149446   1.755223   0.000000
     5  H    1.086994   2.164739   1.761057   1.771915   0.000000
     6  C    2.465179   1.510257   2.689581   3.410689   2.729870
     7  O    3.238850   2.377900   3.618306   4.186178   3.121389
     8  O    3.109146   2.436095   2.858153   4.060861   3.516769
     9  H    3.024754   2.479553   2.589152   3.828273   3.680749
    10  N    2.473976   1.469541   3.411555   2.769469   2.693475
    11  H    2.160994   1.087983   2.518767   2.466866   3.063441
    12  H    3.307944   2.052201   4.157819   3.505564   3.672671
    13  H    2.515184   2.045137   3.564011   2.431697   2.686091
    14  H    4.058008   4.274795   5.072994   3.959612   3.460899
    15  C    4.634150   4.721921   5.604808   4.746839   3.902125
    16  H    6.590422   6.559872   7.612229   6.519133   5.960275
    17  H    6.231454   6.605484   7.161000   6.088355   5.474102
    18  C    6.066287   6.218030   7.029471   6.063707   5.312003
    19  H    5.609993   5.172710   6.543485   5.962707   4.990899
    20  O    3.656315   3.860062   4.333927   4.267309   2.709398
    21  C    4.222890   4.565497   5.009720   4.572691   3.260706
    22  N    4.781337   4.391941   5.769288   5.039863   4.229784
    23  H    5.186797   4.670583   6.227635   5.293337   4.796386
    24  O    4.947952   5.579744   5.600834   5.224198   3.905272
    25  H    6.714387   6.852895   7.619748   6.839636   5.867458
    26  H    5.592846   6.230204   6.306779   5.720191   4.600166
    27  Cu   3.674063   2.929792   4.496831   4.283696   3.299951
    28  Cl   5.805520   4.921862   6.480349   6.516375   5.388853
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219495   0.000000
     8  O    1.301126   2.173896   0.000000
     9  H    1.901547   2.996382   0.960502   0.000000
    10  N    2.388756   2.619133   3.596021   3.827446   0.000000
    11  H    2.137121   3.173779   2.644901   2.344088   2.113750
    12  H    2.840918   3.071983   3.936876   4.115978   1.012426
    13  H    3.239277   3.507523   4.401421   4.522099   1.009797
    14  H    5.041029   4.802150   6.263646   6.594241   3.302618
    15  C    5.194196   4.700614   6.431930   6.904052   3.708252
    16  H    7.128549   6.589253   8.408119   8.865040   5.324496
    17  H    7.240344   6.824905   8.441416   8.836702   5.637314
    18  C    6.714255   6.169009   7.951607   8.427524   5.142551
    19  H    5.233737   4.394420   6.472511   7.120439   4.000766
    20  O    3.748264   3.123336   4.781799   5.401052   3.489990
    21  C    4.751282   4.206997   5.849602   6.388168   3.962327
    22  N    4.684800   4.035617   5.967250   6.518622   3.165726
    23  H    5.149113   4.617496   6.447368   6.920621   3.279304
    24  O    5.765536   5.280983   6.747335   7.250269   5.139352
    25  H    7.146257   6.454519   8.348631   8.913560   5.828851
    26  H    6.552770   6.084959   7.586693   8.055425   5.655125
    27  Cu   2.784011   2.025027   4.031172   4.675199   2.067657
    28  Cl   4.263164   3.133324   5.224969   6.055374   4.160897
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.256438   0.000000
    13  H    2.579525   1.610971   0.000000
    14  H    5.101903   3.976026   2.691281   0.000000
    15  C    5.643600   4.353187   3.348435   1.089271   0.000000
    16  H    7.354042   5.696805   4.843150   2.589453   2.144479
    17  H    7.459791   6.247935   5.036354   2.364147   2.166975
    18  C    7.102945   5.689800   4.686020   2.140351   1.524955
    19  H    6.057579   4.333365   4.070095   2.920468   2.051496
    20  O    4.944445   4.357924   3.626812   2.812547   2.385045
    21  C    5.609293   4.804601   3.807784   2.076872   1.521831
    22  N    5.254409   3.566775   3.108325   2.075167   1.471394
    23  H    5.384316   3.443470   3.098071   2.331372   2.045765
    24  O    6.616188   6.029323   4.892073   2.885171   2.449806
    25  H    7.801500   6.390998   5.505621   3.044119   2.180407
    26  H    7.229271   6.495839   5.276480   2.904526   2.494450
    27  Cu   3.834358   2.538810   2.650243   3.225524   2.965727
    28  Cl   5.699631   4.273517   4.822193   5.000395   4.345585
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743536   0.000000
    18  C    1.084428   1.086928   0.000000
    19  H    2.742793   3.709141   2.664130   0.000000
    20  O    4.439497   4.167528   3.657292   2.969000   0.000000
    21  C    3.475198   2.985763   2.573599   2.743285   1.211057
    22  N    2.628237   3.416145   2.510095   1.011848   2.657976
    23  H    2.479098   3.608963   2.755642   1.608984   3.609285
    24  O    3.963441   2.944087   2.899695   3.820294   2.178166
    25  H    1.753306   1.776205   1.086750   2.734689   3.793655
    26  H    3.511791   2.233327   2.432484   4.016135   2.999608
    27  Cu   4.643845   5.131603   4.357820   2.466683   2.313419
    28  Cl   5.471769   6.315265   5.324805   2.736671   3.683112
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.403638   0.000000
    23  H    3.286620   1.011192   0.000000
    24  O    1.312032   3.602167   4.424974   0.000000
    25  H    2.761598   2.948065   3.361989   2.875790   0.000000
    26  H    1.914380   3.820847   4.508456   0.958896   2.400686
    27  Cu   2.975408   2.038656   2.620581   4.259254   4.700105
    28  Cl   4.320994   3.133577   3.634966   5.456191   5.268275
                   26         27         28
    26  H    0.000000
    27  Cu   4.859392   0.000000
    28  Cl   6.018945   2.270886   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.78D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.818280    2.535107   -0.208608
      2          6           0       -2.269668    1.217092   -0.835898
      3          1           0       -2.615625    2.970770    0.382476
      4          1           0       -1.555979    3.238660   -0.990911
      5          1           0       -0.958580    2.377060    0.437529
      6          6           0       -2.704272    0.285001    0.270086
      7          8           0       -1.948954   -0.571583    0.697787
      8          8           0       -3.868016    0.441018    0.830701
      9          1           0       -4.413336    1.107597    0.405423
     10          7           0       -1.160113    0.551738   -1.532849
     11          1           0       -3.101007    1.388754   -1.516423
     12          1           0       -1.514863   -0.016164   -2.292222
     13          1           0       -0.565052    1.243357   -1.965581
     14          1           0        1.986347    1.475757   -1.141357
     15          6           0        2.411417    0.671350   -0.542396
     16          1           0        4.147569    0.160353   -1.692808
     17          1           0        4.321055    1.658043   -0.817168
     18          6           0        3.921803    0.649231   -0.751525
     19          1           0        2.198750   -1.368914   -0.515370
     20          8           0        0.889189    0.589127    1.291862
     21          6           0        1.956258    0.982894    0.875963
     22          7           0        1.738679   -0.574870   -0.941592
     23          1           0        1.839371   -0.710118   -1.938627
     24          8           0        2.702510    1.744408    1.640575
     25          1           0        4.435853    0.104241    0.035725
     26          1           0        3.550270    1.972944    1.255144
     27         29           0       -0.176042   -0.751031   -0.264148
     28         17           0        0.124652   -2.901665    0.400142
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6694591      0.3881089      0.3036254
 Leave Link  202 at Thu Jul 15 03:28:03 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.8923786658 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2169
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.55D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     151
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    287.929 Ang**2
 GePol: Cavity volume                                =    303.353 Ang**3
 Leave Link  301 at Thu Jul 15 03:28:03 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.23D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.24D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 03:28:05 2021, MaxMem=  4294967296 cpu:        22.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 03:28:05 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.005068   -0.003054   -0.003005 Ang=   0.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999241   -0.033474    0.016155    0.011660 Ang=  -4.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.03D-01
 Max alpha theta= 10.176 degrees.
 Max  beta theta= 10.453 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 03:28:33 2021, MaxMem=  4294967296 cpu:       413.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14113683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.07D-14 for   2162.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   1510    762.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.02D-14 for   2162.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.20D-10 for   1780   1775.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.44D-15 for   1355.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.32D-15 for   2010     47.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     25.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.18D-16 for   2168   2084.
 E= -2747.58246445746    
 DIIS: error= 3.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58246445746     IErMin= 1 ErrMin= 3.35D-03
 ErrMax= 3.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.209 Goal=   None    Shift=    0.000
 Gap=   107.550 Goal=   None    Shift=    0.000
 GapD=  103.209 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.61D-03 MaxDP=2.61D-01              OVMax= 4.08D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.30D-03    CP:  1.01D+00
 E= -2747.58289748212     Delta-E=       -0.000433024656 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58289748212     IErMin= 2 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com:  0.210D-01 0.979D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.209D-01 0.979D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.67D-04 MaxDP=2.91D-02 DE=-4.33D-04 OVMax= 2.47D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  1.01D+00  1.10D+00
 E= -2747.58290074721     Delta-E=       -0.000003265100 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58290074721     IErMin= 2 ErrMin= 1.59D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 2.31D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com: -0.285D-02 0.507D+00 0.496D+00
 Coeff-En:   0.000D+00 0.481D+00 0.519D+00
 Coeff:     -0.285D-02 0.507D+00 0.496D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=1.68D-02 DE=-3.27D-06 OVMax= 1.34D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.83D-05    CP:  1.01D+00  1.09D+00  4.89D-01
 E= -2747.58294422973     Delta-E=       -0.000043482513 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58294422973     IErMin= 4 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 2.31D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.158D+00 0.177D+00 0.666D+00
 Coeff:     -0.141D-02 0.158D+00 0.177D+00 0.666D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.70D-05 MaxDP=3.98D-03 DE=-4.35D-05 OVMax= 3.45D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  1.01D+00  1.10D+00  6.12D-01  9.07D-01
 E= -2747.58294481819     Delta-E=       -0.000000588462 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58294481819     IErMin= 4 ErrMin= 2.18D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-04-0.334D-01-0.174D-01 0.374D+00 0.677D+00
 Coeff:     -0.871D-04-0.334D-01-0.174D-01 0.374D+00 0.677D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.40D-05 MaxDP=2.73D-03 DE=-5.88D-07 OVMax= 3.78D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.52D-06    CP:  1.01D+00  1.10D+00  5.55D-01  1.18D+00  7.16D-01
 E= -2747.58294525023     Delta-E=       -0.000000432041 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58294525023     IErMin= 6 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.340D-01-0.284D-01 0.891D-01 0.304D+00 0.669D+00
 Coeff:      0.124D-03-0.340D-01-0.284D-01 0.891D-01 0.304D+00 0.669D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.15D-06 MaxDP=7.18D-04 DE=-4.32D-07 OVMax= 3.16D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.81D-06    CP:  1.01D+00  1.10D+00  5.66D-01  1.22D+00  8.78D-01
                    CP:  1.25D+00
 E= -2747.58294551856     Delta-E=       -0.000000268328 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58294551856     IErMin= 6 ErrMin= 1.60D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 2.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-05 0.343D-01 0.237D-01-0.255D+00-0.522D+00-0.335D+00
 Coeff-Com:  0.205D+01
 Coeff:     -0.815D-05 0.343D-01 0.237D-01-0.255D+00-0.522D+00-0.335D+00
 Coeff:      0.205D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.49D-03 DE=-2.68D-07 OVMax= 9.37D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.16D-06    CP:  1.01D+00  1.11D+00  5.59D-01  1.40D+00  1.06D+00
                    CP:  2.41D+00  3.00D+00
 E= -2747.58294616347     Delta-E=       -0.000000644911 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58294616347     IErMin= 8 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03 0.566D-01 0.439D-01-0.247D+00-0.652D+00-0.925D+00
 Coeff-Com:  0.127D+01 0.145D+01
 Coeff:     -0.133D-03 0.566D-01 0.439D-01-0.247D+00-0.652D+00-0.925D+00
 Coeff:      0.127D+01 0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=2.93D-03 DE=-6.45D-07 OVMax= 1.39D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.01D+00  1.11D+00  5.42D-01  1.65D+00  1.33D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00
 E= -2747.58294679619     Delta-E=       -0.000000632719 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58294679619     IErMin= 9 ErrMin= 7.04D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.732D-04 0.708D-02 0.733D-02 0.475D-01 0.709D-02-0.248D+00
 Coeff-Com: -0.742D+00 0.751D+00 0.117D+01
 Coeff:     -0.732D-04 0.708D-02 0.733D-02 0.475D-01 0.709D-02-0.248D+00
 Coeff:     -0.742D+00 0.751D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=2.46D-03 DE=-6.33D-07 OVMax= 1.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.98D-06    CP:  1.01D+00  1.12D+00  5.25D-01  1.86D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2747.58294701276     Delta-E=       -0.000000216575 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58294701276     IErMin=10 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 3.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-05-0.814D-02-0.555D-02 0.653D-01 0.136D+00 0.720D-01
 Coeff-Com: -0.546D+00 0.184D-01 0.469D+00 0.799D+00
 Coeff:     -0.327D-05-0.814D-02-0.555D-02 0.653D-01 0.136D+00 0.720D-01
 Coeff:     -0.546D+00 0.184D-01 0.469D+00 0.799D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=5.48D-04 DE=-2.17D-07 OVMax= 2.40D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.58D-07    CP:  1.01D+00  1.12D+00  5.24D-01  1.91D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.40D+00
 E= -2747.58294702654     Delta-E=       -0.000000013774 Rises=F Damp=F
 DIIS: error= 9.28D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58294702654     IErMin=11 ErrMin= 9.28D-07
 ErrMax= 9.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 6.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.476D-02-0.366D-02 0.188D-01 0.612D-01 0.626D-01
 Coeff-Com: -0.109D+00-0.107D+00 0.739D-02 0.327D+00 0.748D+00
 Coeff:      0.109D-04-0.476D-02-0.366D-02 0.188D-01 0.612D-01 0.626D-01
 Coeff:     -0.109D+00-0.107D+00 0.739D-02 0.327D+00 0.748D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.42D-07 MaxDP=1.38D-04 DE=-1.38D-08 OVMax= 2.81D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  1.01D+00  1.12D+00  5.23D-01  1.92D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.46D+00
                    CP:  1.39D+00
 E= -2747.58294702863     Delta-E=       -0.000000002087 Rises=F Damp=F
 DIIS: error= 8.75D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58294702863     IErMin=12 ErrMin= 8.75D-07
 ErrMax= 8.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 1.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.686D-06 0.247D-02 0.181D-02-0.178D-01-0.360D-01-0.307D-01
 Coeff-Com:  0.137D+00 0.147D-01-0.102D+00-0.220D+00-0.108D+00 0.136D+01
 Coeff:     -0.686D-06 0.247D-02 0.181D-02-0.178D-01-0.360D-01-0.307D-01
 Coeff:      0.137D+00 0.147D-01-0.102D+00-0.220D+00-0.108D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=2.06D-04 DE=-2.09D-09 OVMax= 2.51D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.17D-07    CP:  1.01D+00  1.12D+00  5.22D-01  1.92D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.54D+00
                    CP:  1.61D+00  1.96D+00
 E= -2747.58294703064     Delta-E=       -0.000000002012 Rises=F Damp=F
 DIIS: error= 7.51D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58294703064     IErMin=13 ErrMin= 7.51D-07
 ErrMax= 7.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 7.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.824D-05 0.378D-02 0.294D-02-0.146D-01-0.481D-01-0.489D-01
 Coeff-Com:  0.880D-01 0.810D-01-0.731D-02-0.260D+00-0.580D+00 0.443D-01
 Coeff-Com:  0.174D+01
 Coeff:     -0.824D-05 0.378D-02 0.294D-02-0.146D-01-0.481D-01-0.489D-01
 Coeff:      0.880D-01 0.810D-01-0.731D-02-0.260D+00-0.580D+00 0.443D-01
 Coeff:      0.174D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=2.37D-04 DE=-2.01D-09 OVMax= 4.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  1.01D+00  1.12D+00  5.20D-01  1.93D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.62D+00
                    CP:  1.93D+00  3.00D+00  2.24D+00
 E= -2747.58294703326     Delta-E=       -0.000000002627 Rises=F Damp=F
 DIIS: error= 5.39D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58294703326     IErMin=14 ErrMin= 5.39D-07
 ErrMax= 5.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 5.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-06-0.247D-02-0.185D-02 0.188D-01 0.344D-01 0.315D-01
 Coeff-Com: -0.141D+00-0.137D-01 0.111D+00 0.230D+00 0.710D-01-0.153D+01
 Coeff-Com:  0.128D+00 0.207D+01
 Coeff:      0.336D-06-0.247D-02-0.185D-02 0.188D-01 0.344D-01 0.315D-01
 Coeff:     -0.141D+00-0.137D-01 0.111D+00 0.230D+00 0.710D-01-0.153D+01
 Coeff:      0.128D+00 0.207D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.57D-06 MaxDP=3.12D-04 DE=-2.63D-09 OVMax= 6.54D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.33D-07    CP:  1.01D+00  1.12D+00  5.16D-01  1.94D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.72D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58294703535     Delta-E=       -0.000000002081 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58294703535     IErMin=15 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 2.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05-0.170D-02-0.132D-02 0.913D-02 0.222D-01 0.221D-01
 Coeff-Com: -0.620D-01-0.263D-01 0.311D-01 0.136D+00 0.184D+00-0.417D+00
 Coeff-Com: -0.475D+00 0.556D+00 0.102D+01
 Coeff:      0.241D-05-0.170D-02-0.132D-02 0.913D-02 0.222D-01 0.221D-01
 Coeff:     -0.620D-01-0.263D-01 0.311D-01 0.136D+00 0.184D+00-0.417D+00
 Coeff:     -0.475D+00 0.556D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.18D-04 DE=-2.08D-09 OVMax= 2.20D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  1.01D+00  1.12D+00  5.15D-01  1.94D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.75D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.58294703554     Delta-E=       -0.000000000192 Rises=F Damp=F
 DIIS: error= 5.98D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58294703554     IErMin=16 ErrMin= 5.98D-08
 ErrMax= 5.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.938D-06-0.322D-03-0.260D-03 0.837D-03 0.370D-02 0.446D-02
 Coeff-Com: -0.311D-02-0.947D-02-0.525D-02 0.217D-01 0.698D-01 0.749D-01
 Coeff-Com: -0.238D+00-0.954D-01 0.463D+00 0.714D+00
 Coeff:      0.938D-06-0.322D-03-0.260D-03 0.837D-03 0.370D-02 0.446D-02
 Coeff:     -0.311D-02-0.947D-02-0.525D-02 0.217D-01 0.698D-01 0.749D-01
 Coeff:     -0.238D+00-0.954D-01 0.463D+00 0.714D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.71D-05 DE=-1.92D-10 OVMax= 4.04D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.87D-08    CP:  1.01D+00  1.12D+00  5.14D-01  1.94D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.75D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.27D+00
 E= -2747.58294703559     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58294703559     IErMin=17 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-06 0.373D-03 0.282D-03-0.227D-02-0.522D-02-0.437D-02
 Coeff-Com:  0.167D-01 0.399D-02-0.113D-01-0.311D-01-0.284D-01 0.154D+00
 Coeff-Com:  0.468D-01-0.199D+00-0.122D+00 0.273D+00 0.910D+00
 Coeff:     -0.332D-06 0.373D-03 0.282D-03-0.227D-02-0.522D-02-0.437D-02
 Coeff:      0.167D-01 0.399D-02-0.113D-01-0.311D-01-0.284D-01 0.154D+00
 Coeff:      0.468D-01-0.199D+00-0.122D+00 0.273D+00 0.910D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.27D-08 MaxDP=1.36D-05 DE=-5.28D-11 OVMax= 1.32D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.01D+00  1.12D+00  5.14D-01  1.94D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.75D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.41D+00  1.95D+00
 E= -2747.58294703560     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58294703560     IErMin=18 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 3.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-06 0.147D-03 0.112D-03-0.709D-03-0.208D-02-0.156D-02
 Coeff-Com:  0.476D-02 0.252D-02-0.239D-02-0.112D-01-0.179D-01 0.296D-01
 Coeff-Com:  0.475D-01-0.376D-01-0.104D+00-0.410D-01 0.232D+00 0.902D+00
 Coeff:     -0.220D-06 0.147D-03 0.112D-03-0.709D-03-0.208D-02-0.156D-02
 Coeff:      0.476D-02 0.252D-02-0.239D-02-0.112D-01-0.179D-01 0.296D-01
 Coeff:      0.475D-01-0.376D-01-0.104D+00-0.410D-01 0.232D+00 0.902D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.75D-08 MaxDP=3.50D-06 DE=-1.46D-11 OVMax= 4.33D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.68D-09    CP:  1.01D+00  1.12D+00  5.14D-01  1.94D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.75D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.45D+00  2.26D+00  1.15D+00
 E= -2747.58294703555     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58294703560     IErMin=19 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 7.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-07-0.917D-04-0.688D-04 0.609D-03 0.127D-02 0.116D-02
 Coeff-Com: -0.464D-02-0.657D-03 0.319D-02 0.794D-02 0.533D-02-0.453D-01
 Coeff-Com: -0.412D-02 0.586D-01 0.166D-01-0.105D+00-0.254D+00 0.220D+00
 Coeff-Com:  0.110D+01
 Coeff:      0.606D-07-0.917D-04-0.688D-04 0.609D-03 0.127D-02 0.116D-02
 Coeff:     -0.464D-02-0.657D-03 0.319D-02 0.794D-02 0.533D-02-0.453D-01
 Coeff:     -0.412D-02 0.586D-01 0.166D-01-0.105D+00-0.254D+00 0.220D+00
 Coeff:      0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=2.43D-06 DE= 5.46D-11 OVMax= 4.73D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.01D+00  1.12D+00  5.14D-01  1.94D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.75D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.47D+00  2.38D+00  1.18D+00  1.90D+00
 E= -2747.58294703563     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58294703563     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 3.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-07-0.686D-04-0.519D-04 0.313D-03 0.103D-02 0.596D-03
 Coeff-Com: -0.219D-02-0.112D-02 0.114D-02 0.533D-02 0.869D-02-0.151D-01
 Coeff-Com: -0.225D-01 0.191D-01 0.501D-01 0.119D-01-0.118D+00-0.407D+00
 Coeff-Com:  0.492D-01 0.142D+01
 Coeff:      0.964D-07-0.686D-04-0.519D-04 0.313D-03 0.103D-02 0.596D-03
 Coeff:     -0.219D-02-0.112D-02 0.114D-02 0.533D-02 0.869D-02-0.151D-01
 Coeff:     -0.225D-01 0.191D-01 0.501D-01 0.119D-01-0.118D+00-0.407D+00
 Coeff:      0.492D-01 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.24D-06 DE=-7.82D-11 OVMax= 5.94D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58294703556     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58294703563     IErMin=20 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 1.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-04 0.407D-04-0.365D-03-0.764D-03-0.728D-03 0.281D-02
 Coeff-Com:  0.390D-03-0.186D-02-0.489D-02-0.342D-02 0.274D-01 0.331D-02
 Coeff-Com: -0.358D-01-0.116D-01 0.622D-01 0.157D+00-0.103D+00-0.704D+00
 Coeff-Com: -0.358D-01 0.165D+01
 Coeff:      0.549D-04 0.407D-04-0.365D-03-0.764D-03-0.728D-03 0.281D-02
 Coeff:      0.390D-03-0.186D-02-0.489D-02-0.342D-02 0.274D-01 0.331D-02
 Coeff:     -0.358D-01-0.116D-01 0.622D-01 0.157D+00-0.103D+00-0.704D+00
 Coeff:     -0.358D-01 0.165D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.87D-06 DE= 7.19D-11 OVMax= 7.03D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00
 E= -2747.58294703558     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 6.87D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58294703563     IErMin=20 ErrMin= 6.87D-09
 ErrMax= 6.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-14 BMatP= 1.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.69D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.76D-15
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com: -0.119D-03 0.133D-03 0.715D-04 0.313D-04-0.128D-03-0.491D-03
 Coeff-Com: -0.128D-02 0.173D-02 0.489D-02-0.238D-02-0.147D-01-0.101D-01
 Coeff-Com:  0.229D-01 0.182D+00 0.233D-01-0.615D+00-0.141D+00 0.155D+01
 Coeff:     -0.119D-03 0.133D-03 0.715D-04 0.313D-04-0.128D-03-0.491D-03
 Coeff:     -0.128D-02 0.173D-02 0.489D-02-0.238D-02-0.147D-01-0.101D-01
 Coeff:      0.229D-01 0.182D+00 0.233D-01-0.615D+00-0.141D+00 0.155D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.61D-09 MaxDP=6.58D-07 DE=-2.73D-11 OVMax= 5.54D-07

 Error on total polarization charges =  0.01467
 SCF Done:  E(UBHandHLYP) =  -2747.58294704     A.U. after   22 cycles
            NFock= 22  Conv=0.76D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739137290394D+03 PE=-9.662697420709D+03 EE= 2.598084804614D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 03:32:51 2021, MaxMem=  4294967296 cpu:      3850.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11514773D+03


 **** Warning!!: The largest beta MO coefficient is  0.11616181D+03

 Leave Link  801 at Thu Jul 15 03:32:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 03:32:53 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 03:32:53 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 03:38:06 2021, MaxMem=  4294967296 cpu:      4645.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.53D+00 5.68D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-01 1.91D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.06D-03 9.27D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.44D-05 6.45D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-07 5.42D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.83D-09 5.95D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.33D-11 5.24D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-13 3.79D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-15 3.43D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.22D-16 1.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 03:58:59 2021, MaxMem=  4294967296 cpu:     18892.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul 15 03:59:17 2021, MaxMem=  4294967296 cpu:       260.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 03:59:17 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 04:03:14 2021, MaxMem=  4294967296 cpu:      3555.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.83587151D-01 5.48280801D+00-4.92804666D+00
 Polarizability= 1.68810692D+02-1.20913163D+00 1.60886295D+02
                -4.29051445D+00-5.16747575D+00 1.36212538D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000198064    0.000609531   -0.000341831
      2        6          -0.000909847   -0.001874453    0.000663208
      3        1           0.000299807    0.000550078    0.000693275
      4        1          -0.000288973    0.000138776   -0.000063770
      5        1          -0.000050142   -0.000282312    0.001303830
      6        6           0.001334089    0.001911697   -0.001544766
      7        8          -0.001297024   -0.001754866    0.000418991
      8        8          -0.000495285   -0.000754402    0.000476623
      9        1           0.000223472   -0.000476457   -0.000370478
     10        7          -0.000180491    0.002932133    0.000561979
     11        1           0.000734593    0.000698980   -0.000842160
     12        1           0.000324336    0.000330508   -0.000239158
     13        1          -0.000175727   -0.000398548    0.000889347
     14        1          -0.001524098   -0.000013737   -0.000385023
     15        6           0.000128590    0.000450109    0.000235085
     16        1           0.000158923    0.000669503    0.000821604
     17        1           0.000624679   -0.000734724   -0.001497346
     18        6           0.000172104   -0.000316291   -0.000723875
     19        1          -0.000767745   -0.000020231   -0.000851469
     20        8          -0.000956190   -0.000147955    0.000398248
     21        6           0.001725938   -0.000363486    0.001464708
     22        7          -0.000276075    0.000444895    0.000637637
     23        1           0.001474706   -0.000291871    0.001335957
     24        8          -0.000525152   -0.000139760   -0.000345037
     25        1          -0.000587699   -0.000180720    0.000148744
     26        1          -0.000419571    0.000310348    0.000962028
     27       29           0.001459760   -0.000984634   -0.002820750
     28       17          -0.000405041   -0.000312113   -0.000985600
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002932133 RMS     0.000903921
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 04:03:14 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006569782 RMS     0.001141914
 Search for a local minimum.
 Step number  19 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11419D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00128   0.00082   0.00142   0.00168   0.00200
     Eigenvalues ---    0.00236   0.00519   0.01034   0.01224   0.01314
     Eigenvalues ---    0.01450   0.01651   0.02510   0.03168   0.03483
     Eigenvalues ---    0.03831   0.03927   0.03985   0.04228   0.04420
     Eigenvalues ---    0.04604   0.04727   0.04999   0.05046   0.05168
     Eigenvalues ---    0.05433   0.05731   0.05890   0.06145   0.06256
     Eigenvalues ---    0.06989   0.07554   0.08550   0.09612   0.09926
     Eigenvalues ---    0.10774   0.12176   0.13191   0.13269   0.14444
     Eigenvalues ---    0.15694   0.15944   0.16233   0.16337   0.16802
     Eigenvalues ---    0.17318   0.17983   0.18846   0.20447   0.21161
     Eigenvalues ---    0.22437   0.23290   0.24262   0.26893   0.27468
     Eigenvalues ---    0.30837   0.31226   0.33136   0.33287   0.35489
     Eigenvalues ---    0.35746   0.35808   0.36042   0.36104   0.36403
     Eigenvalues ---    0.36788   0.36946   0.38126   0.44182   0.47029
     Eigenvalues ---    0.47781   0.48995   0.52121   0.55605   0.56098
     Eigenvalues ---    0.85774   0.86273   2.39908
 Eigenvalue     1 is  -1.28D-03 should be greater than     0.000000 Eigenvector:
                          D26       D27       D65       D69       D67
   1                    0.51779   0.34913   0.27924   0.25894   0.24978
                          A46       R25       A49       A51       D54
   1                   -0.18180  -0.18027  -0.15802  -0.14571  -0.13026
 RFO step:  Lambda=-3.13589877D-03 EMin=-1.27736635D-03
 Quintic linear search produced a step of -0.20018.
 Iteration  1 RMS(Cart)=  0.28595702 RMS(Int)=  0.03799883
 Iteration  2 RMS(Cart)=  0.15201122 RMS(Int)=  0.00627637
 Iteration  3 RMS(Cart)=  0.00968161 RMS(Int)=  0.00265983
 Iteration  4 RMS(Cart)=  0.00003554 RMS(Int)=  0.00265976
 Iteration  5 RMS(Cart)=  0.00000008 RMS(Int)=  0.00265976
 ITry= 1 IFail=0 DXMaxC= 1.43D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88727   0.00082   0.00014  -0.00083  -0.00069   2.88658
    R2        2.04836   0.00024  -0.00002  -0.00026  -0.00028   2.04808
    R3        2.04910   0.00013  -0.00002   0.00216   0.00214   2.05124
    R4        2.05412  -0.00130   0.00002  -0.00122  -0.00119   2.05293
    R5        2.85397   0.00370   0.00007   0.00960   0.00967   2.86364
    R6        2.77703   0.00055   0.00013  -0.00184  -0.00171   2.77532
    R7        2.05599  -0.00108  -0.00030  -0.00224  -0.00254   2.05345
    R8        2.30451   0.00178   0.00010  -0.00010   0.00000   2.30452
    R9        2.45877   0.00060   0.00002   0.00162   0.00164   2.46041
   R10        3.82675  -0.00098  -0.00001  -0.03037  -0.03038   3.79637
   R11        1.81509  -0.00032   0.00010  -0.00128  -0.00118   1.81390
   R12        1.91321  -0.00052  -0.00006  -0.00299  -0.00305   1.91015
   R13        1.90824  -0.00008   0.00008  -0.00282  -0.00274   1.90550
   R14        2.05842  -0.00066   0.00025  -0.00122  -0.00097   2.05745
   R15        2.88175  -0.00002  -0.00005  -0.00317  -0.00322   2.87853
   R16        3.87677  -0.00004   0.00047  -0.02297  -0.02457   3.85220
   R17        2.87584  -0.00032   0.00055  -0.00058   0.00000   2.87584
   R18        2.78053  -0.00062  -0.00041   0.00403  -0.00099   2.77955
   R19        2.04927   0.00004   0.00001  -0.00020  -0.00019   2.04908
   R20        2.05400  -0.00086  -0.00002  -0.00148  -0.00150   2.05250
   R21        2.05366  -0.00014  -0.00005  -0.00023  -0.00028   2.05338
   R22        1.91212   0.00051   0.00002  -0.00086   0.00422   1.91633
   R23        3.04054   0.00014   0.00019   0.00013   0.00309   3.04363
   R24        2.28857  -0.00022  -0.00003  -0.00070   0.00026   2.28882
   R25        4.37173  -0.00071   0.00099  -0.24982  -0.24737   4.12435
   R26        2.47938  -0.00065  -0.00004  -0.00117  -0.00121   2.47817
   R27        1.91088  -0.00028  -0.00001  -0.00002  -0.00213   1.90875
   R28        3.85250  -0.00041  -0.00062   0.00421   0.00317   3.85567
   R29        1.81205   0.00036   0.00005  -0.00024  -0.00019   1.81187
   R30        4.29135   0.00104  -0.00075   0.06307   0.06232   4.35367
    A1        1.93187   0.00086   0.00004   0.01244   0.01240   1.94427
    A2        1.91237  -0.00049  -0.00006  -0.01249  -0.01253   1.89984
    A3        1.93080   0.00022   0.00001   0.00644   0.00633   1.93714
    A4        1.88660  -0.00033  -0.00004  -0.00471  -0.00470   1.88189
    A5        1.89238  -0.00014   0.00022   0.00922   0.00925   1.90164
    A6        1.90909  -0.00014  -0.00016  -0.01120  -0.01138   1.89770
    A7        1.89310   0.00139  -0.00079   0.03665   0.03598   1.92909
    A8        1.94145  -0.00257   0.00010  -0.01522  -0.01556   1.92589
    A9        1.92457  -0.00038  -0.00035  -0.02295  -0.02329   1.90128
   A10        1.85996   0.00243   0.00070   0.01014   0.01086   1.87082
   A11        1.91298  -0.00131   0.00089  -0.01311  -0.01201   1.90098
   A12        1.93020   0.00055  -0.00049   0.00626   0.00549   1.93570
   A13        2.10844   0.00657  -0.00031   0.00992   0.00935   2.11779
   A14        2.09314  -0.00228   0.00023  -0.00002  -0.00005   2.09309
   A15        2.07954  -0.00422  -0.00001  -0.00727  -0.00754   2.07200
   A16        2.02406   0.00527  -0.00013   0.00178   0.00165   2.02571
   A17        1.98257   0.00097   0.00021   0.00256   0.00277   1.98535
   A18        1.92317   0.00005  -0.00005   0.01144   0.01134   1.93451
   A19        1.91566  -0.00052  -0.00029   0.00360   0.00326   1.91892
   A20        1.84341  -0.00019   0.00052   0.00910   0.00950   1.85291
   A21        1.89844   0.00040  -0.00015   0.02422   0.02200   1.92044
   A22        2.34792  -0.00005  -0.00087  -0.00345  -0.01440   2.33352
   A23        1.81790  -0.00011   0.00043   0.00946   0.01131   1.82921
   A24        1.87325  -0.00013  -0.00082   0.01208   0.01540   1.88865
   A25        1.66097  -0.00036   0.00104  -0.11985  -0.11242   1.54855
   A26        2.01198  -0.00031   0.00000  -0.01808  -0.01643   1.99556
   A27        1.98597   0.00005   0.00031  -0.03401  -0.03477   1.95120
   A28        1.73180   0.00032  -0.00047   0.10196   0.09778   1.82958
   A29        1.86450   0.00008   0.00015   0.01190   0.00763   1.87214
   A30        1.90898   0.00007  -0.00003  -0.00195  -0.00200   1.90698
   A31        1.93760   0.00014  -0.00010   0.01566   0.01558   1.95318
   A32        1.95673   0.00011   0.00009  -0.01393  -0.01382   1.94291
   A33        1.86453   0.00003   0.00008  -0.00337  -0.00331   1.86122
   A34        1.87993   0.00003  -0.00002   0.00940   0.00935   1.88928
   A35        1.91287  -0.00038  -0.00001  -0.00548  -0.00544   1.90744
   A36        1.16396  -0.00033  -0.00030   0.00138   0.00185   1.16581
   A37        1.94237  -0.00042  -0.00094   0.04431   0.03740   1.97977
   A38        2.11418   0.00048  -0.00016   0.01282   0.00916   2.12334
   A39        2.08501  -0.00192  -0.00022  -0.00674  -0.00536   2.07965
   A40        2.08258   0.00144   0.00037  -0.00544  -0.00315   2.07943
   A41        1.91268  -0.00012  -0.00005  -0.01199  -0.00627   1.90641
   A42        1.99594   0.00001  -0.00131   0.02035   0.00628   2.00222
   A43        1.79185  -0.00018   0.00158  -0.02231  -0.01462   1.77723
   A44        1.99283   0.00022  -0.00072   0.02895   0.02996   2.02279
   A45        1.98990  -0.00113  -0.00013  -0.00145  -0.00157   1.98833
   A46        1.60310   0.00120   0.00720  -0.11778  -0.10860   1.49450
   A47        1.63173   0.00081  -0.00051   0.04435   0.04015   1.67188
   A48        1.30879   0.00031   0.00017   0.05620   0.05183   1.36063
   A49        1.86596   0.00025   0.00114  -0.09431  -0.09337   1.77260
   A50        1.62550  -0.00004   0.00002   0.02265   0.02642   1.65192
   A51        2.91189   0.00151   0.00737  -0.06158  -0.05676   2.85513
   A52        3.19279   0.00121   0.00155   0.07291   0.07752   3.27031
    D1       -1.00611   0.00068   0.00086   0.02023   0.02106  -0.98505
    D2       -3.04627  -0.00164   0.00043  -0.00557  -0.00504  -3.05131
    D3        1.08881  -0.00029   0.00124   0.01316   0.01416   1.10297
    D4       -3.08509   0.00087   0.00093   0.02623   0.02721  -3.05788
    D5        1.15794  -0.00145   0.00050   0.00043   0.00111   1.15905
    D6       -0.99017  -0.00010   0.00131   0.01916   0.02031  -0.96986
    D7        1.09192   0.00122   0.00116   0.04416   0.04539   1.13732
    D8       -0.94823  -0.00110   0.00073   0.01837   0.01930  -0.92894
    D9       -3.09635   0.00025   0.00155   0.03709   0.03850  -3.05785
   D10       -1.71458  -0.00098   0.00024  -0.11490  -0.11489  -1.82948
   D11        1.35735  -0.00006  -0.00107  -0.07096  -0.07213   1.28521
   D12        0.37726  -0.00193   0.00032  -0.10767  -0.10719   0.27007
   D13       -2.83400  -0.00101  -0.00099  -0.06372  -0.06443  -2.89843
   D14        2.46647  -0.00059   0.00062  -0.10147  -0.10097   2.36550
   D15       -0.74478   0.00033  -0.00068  -0.05753  -0.05821  -0.80299
   D16       -2.64785   0.00119   0.00538   0.10645   0.11179  -2.53605
   D17       -0.62488   0.00068   0.00581   0.12619   0.13202  -0.49286
   D18        1.57506  -0.00053   0.00586   0.06458   0.07049   1.64555
   D19       -2.68516  -0.00104   0.00628   0.08432   0.09072  -2.59444
   D20       -0.50297  -0.00071   0.00465   0.07085   0.07539  -0.42758
   D21        1.52000  -0.00121   0.00507   0.09059   0.09561   1.61561
   D22       -0.08544  -0.00145  -0.00683   0.11159   0.10473   0.01928
   D23        3.12528  -0.00244  -0.00554   0.06770   0.06219  -3.09572
   D24        0.11611  -0.00062   0.00120  -0.05627  -0.05492   0.06119
   D25       -3.09399   0.00072  -0.00010  -0.01237  -0.01261  -3.10660
   D26        1.68236  -0.00100  -0.00558   0.35374   0.34972   2.03208
   D27       -2.73207  -0.00061  -0.00391   0.25277   0.24731  -2.48477
   D28       -1.37942   0.00048   0.00021   0.10640   0.10689  -1.27253
   D29        0.67377   0.00065   0.00023   0.11043   0.11095   0.78472
   D30        2.81974   0.00033   0.00021   0.10475   0.10522   2.92495
   D31        1.07712   0.00041  -0.00024   0.03817   0.03576   1.11288
   D32        3.13030   0.00058  -0.00022   0.04220   0.03982  -3.11306
   D33       -1.00691   0.00026  -0.00024   0.03652   0.03409  -0.97282
   D34        2.87046   0.00053  -0.00024   0.08866   0.08751   2.95798
   D35       -1.35954   0.00069  -0.00022   0.09269   0.09158  -1.26796
   D36        0.78643   0.00038  -0.00024   0.08701   0.08584   0.87227
   D37        0.70764   0.00063  -0.00073   0.11686   0.11894   0.82658
   D38        2.76083   0.00080  -0.00071   0.12089   0.12300   2.88383
   D39       -1.37639   0.00048  -0.00073   0.11521   0.11727  -1.25912
   D40        0.41769  -0.00067   0.00178  -0.30734  -0.30242   0.11527
   D41       -1.72611  -0.00083   0.00138  -0.19593  -0.19920  -1.92531
   D42        2.52056  -0.00048   0.00123  -0.16873  -0.16750   2.35306
   D43        1.52095   0.00024  -0.00175   0.10753   0.11079   1.63174
   D44       -1.56307   0.00012  -0.00148   0.09472   0.09557  -1.46751
   D45       -2.68375   0.00049  -0.00164   0.13394   0.13647  -2.54728
   D46        0.51541   0.00037  -0.00137   0.12112   0.12125   0.63666
   D47       -0.93441   0.00017  -0.00069   0.04543   0.05255  -0.88186
   D48        2.26475   0.00005  -0.00042   0.03262   0.03734   2.30208
   D49       -0.45835   0.00040  -0.00108   0.08501   0.08510  -0.37324
   D50        2.74081   0.00027  -0.00082   0.07219   0.06989   2.81070
   D51        0.97538  -0.00045   0.00080  -0.21739  -0.21567   0.75972
   D52       -1.28780  -0.00066   0.00292  -0.26382  -0.25721  -1.54501
   D53       -1.12590  -0.00090   0.00135  -0.23511  -0.23198  -1.35788
   D54        2.89410  -0.00110   0.00348  -0.28154  -0.27353   2.62058
   D55        2.91666  -0.00059   0.00099  -0.19585  -0.19204   2.72461
   D56        0.65347  -0.00080   0.00312  -0.24228  -0.23359   0.41989
   D57        0.07226  -0.00001  -0.00140   0.07031   0.07250   0.14476
   D58       -3.12682   0.00000  -0.00169   0.08306   0.08765  -3.03917
   D59       -2.85772   0.00090   0.00397  -0.07564  -0.07120  -2.92893
   D60        0.23267  -0.00032   0.00241  -0.14855  -0.14872   0.08394
   D61        1.78109  -0.00033   0.00217  -0.08070  -0.08541   1.69569
   D62       -0.11127   0.00070   0.00021   0.04554   0.04691  -0.06436
   D63        3.08684   0.00061   0.00049   0.03234   0.03167   3.11851
   D64       -0.48888   0.00053  -0.00280   0.19773   0.19770  -0.29118
   D65       -2.35071   0.00027  -0.00397   0.30267   0.29932  -2.05139
   D66        1.59065   0.00054  -0.00169   0.16941   0.16665   1.75730
   D67       -0.27118   0.00028  -0.00286   0.27435   0.26828  -0.00290
   D68       -2.71159   0.00049  -0.00090   0.16990   0.17250  -2.53909
   D69        1.70977   0.00023  -0.00207   0.27484   0.27413   1.98389
         Item               Value     Threshold  Converged?
 Maximum Force            0.006570     0.000450     NO 
 RMS     Force            0.001142     0.000300     NO 
 Maximum Displacement     1.432885     0.001800     NO 
 RMS     Displacement     0.412332     0.001200     NO 
 Predicted change in Energy=-2.999697D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 04:03:19 2021, MaxMem=  4294967296 cpu:        71.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.186911    2.014405    1.786786
      2          6           0       -4.048751    0.822118    1.375714
      3          1           0       -2.169748    1.710502    2.005047
      4          1           0       -3.602998    2.453871    2.687889
      5          1           0       -3.169749    2.769698    1.006132
      6          6           0       -3.435721    0.107579    0.188284
      7          8           0       -3.901182    0.225875   -0.932665
      8          8           0       -2.372881   -0.626858    0.350033
      9          1           0       -2.085583   -0.695343    1.263342
     10          7           0       -5.384992    1.274577    0.967515
     11          1           0       -4.112201    0.128623    2.209873
     12          1           0       -6.089475    0.599546    1.231662
     13          1           0       -5.620627    2.128997    1.448355
     14          1           0       -5.543153    4.832504   -1.048694
     15          6           0       -5.915309    4.272677   -1.905130
     16          1           0       -7.745664    5.326582   -2.258539
     17          1           0       -6.359826    6.143653   -2.923220
     18          6           0       -6.801332    5.163834   -2.765999
     19          1           0       -7.284152    2.778039   -2.123733
     20          8           0       -4.207555    2.666333   -2.375286
     21          6           0       -4.666120    3.762728   -2.609010
     22          7           0       -6.644720    3.097620   -1.404463
     23          1           0       -7.229247    3.374598   -0.628677
     24          8           0       -4.043974    4.548066   -3.455132
     25          1           0       -7.007264    4.704259   -3.728852
     26          1           0       -4.481963    5.388661   -3.599560
     27         29           0       -5.491329    1.441537   -1.104394
     28         17           0       -6.597527    0.158229   -2.665560
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527513   0.000000
     3  H    1.083797   2.171622   0.000000
     4  H    1.085470   2.140822   1.753019   0.000000
     5  H    1.086363   2.168480   1.766276   1.765151   0.000000
     6  C    2.500620   1.515375   2.733620   3.432360   2.797587
     7  O    3.332332   2.388701   3.719158   4.261606   3.281000
     8  O    3.114992   2.441330   2.871165   4.058282   3.549938
     9  H    2.971472   2.483816   2.518988   3.774842   3.639791
    10  N    2.459697   1.468635   3.406509   2.743342   2.672860
    11  H    2.142740   1.086638   2.513448   2.427873   3.051637
    12  H    3.276410   2.057874   4.146880   3.426614   3.644890
    13  H    2.459805   2.045484   3.520456   2.390150   2.571549
    14  H    4.640421   4.918759   5.518342   4.835716   3.756398
    15  C    5.116072   5.114131   5.990280   5.454417   4.274633
    16  H    6.936671   6.867690   7.895888   7.062670   6.175332
    17  H    7.021555   7.220848   7.842028   7.259417   6.082760
    18  C    6.611414   6.601590   7.492660   6.878818   5.757539
    19  H    5.715128   5.151658   6.659099   6.066934   5.169568
    20  O    4.334694   4.182863   4.924793   5.103564   3.538603
    21  C    4.956583   4.990627   5.633207   5.558819   4.036642
    22  N    4.828444   4.432420   5.794328   5.139439   4.241924
    23  H    4.901537   4.544039   5.941738   4.999703   4.417921
    24  O    5.884871   6.100802   6.432577   6.505138   4.881571
    25  H    7.228601   7.062607   8.077236   7.604462   6.394460
    26  H    6.486562   6.767151   7.091319   6.994111   5.458321
    27  Cu   3.741316   2.935242   4.557836   4.355689   3.407061
    28  Cl   5.907713   4.823785   6.620374   6.549549   5.661339
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219497   0.000000
     8  O    1.301994   2.169832   0.000000
     9  H    1.903498   2.994576   0.959877   0.000000
    10  N    2.401821   2.629097   3.615184   3.854115   0.000000
    11  H    2.131875   3.151115   2.656123   2.383699   2.115812
    12  H    2.893628   3.100415   4.011784   4.208194   1.010810
    13  H    3.232294   3.499660   4.398739   4.528538   1.008347
    14  H    5.319427   4.891888   6.466197   6.917904   4.092549
    15  C    5.280036   4.623743   6.452906   7.027605   4.185920
    16  H    7.197260   6.523435   8.432965   8.983526   5.692007
    17  H    7.393648   6.710241   8.511741   9.086711   6.308409
    18  C    6.754320   6.012938   7.927985   8.532516   5.574178
    19  H    5.223715   4.401894   6.467877   7.110681   3.927216
    20  O    3.703355   2.851465   4.651720   5.389178   3.807579
    21  C    4.764330   3.988056   5.769172   6.444274   4.415790
    22  N    4.666354   3.999564   5.932841   6.503036   3.246025
    23  H    5.072640   4.591610   6.368187   6.826524   3.218570
    24  O    5.776017   5.006453   6.637144   7.320698   5.663379
    25  H    7.016362   6.125548   8.156937   8.848765   6.037412
    26  H    6.582720   5.839863   7.498932   8.148960   6.212835
    27  Cu   2.770557   2.008953   4.014765   4.665997   2.081344
    28  Cl   4.259578   3.205898   5.249552   6.043384   3.989450
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.255721   0.000000
    13  H    2.618541   1.614308   0.000000
    14  H    5.898507   4.839052   3.681061   0.000000
    15  C    6.112089   4.833393   3.990998   1.088756   0.000000
    16  H    7.758063   6.104862   5.336797   2.561033   2.141451
    17  H    8.220769   6.933488   5.981183   2.428974   2.175926
    18  C    7.572587   6.109072   5.325888   2.154514   1.523251
    19  H    5.988391   4.175137   3.993543   2.899588   2.038494
    20  O    5.241445   4.563256   4.111658   2.869838   2.391195
    21  C    6.060955   5.175173   4.476871   2.085232   1.521831
    22  N    5.319024   3.673939   3.182070   2.085628   1.470872
    23  H    5.320686   3.529993   2.907446   2.268219   2.040174
    24  O    7.185291   6.460722   5.690511   2.849453   2.445453
    25  H    8.036559   6.503669   5.946277   3.056683   2.169006
    26  H    7.845651   6.990023   6.115833   2.818218   2.484149
    27  Cu   3.822316   2.554190   2.646856   3.391821   2.972590
    28  Cl   5.472437   3.954898   4.665035   5.057155   4.239382
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740676   0.000000
    18  C    1.084328   1.086136   0.000000
    19  H    2.593499   3.580631   2.517467   0.000000
    20  O    4.428180   4.126047   3.621857   3.088884   0.000000
    21  C    3.471608   2.938737   2.558686   2.838873   1.211194
    22  N    2.628649   3.415568   2.479425   1.014079   2.658623
    23  H    2.594875   3.699795   2.820039   1.610618   3.561306
    24  O    3.967421   2.862166   2.908108   3.924840   2.175718
    25  H    1.759074   1.772025   1.086601   2.522577   3.718018
    26  H    3.529014   2.133968   2.474842   4.104348   2.997535
    27  Cu   4.637635   5.115889   4.281651   2.457541   2.182514
    28  Cl   5.309968   5.995682   5.010760   2.761963   3.476609
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.410012   0.000000
    23  H    3.262205   1.010065   0.000000
    24  O    1.311390   3.615648   4.417220   0.000000
    25  H    2.760704   2.848773   3.380585   2.980001   0.000000
    26  H    1.912789   3.839900   4.519974   0.958798   2.619593
    27  Cu   2.886653   2.040334   2.642610   4.155879   4.453223
    28  Cl   4.089737   3.198846   3.859144   5.139526   4.686669
                   26         27         28
    26  H    0.000000
    27  Cu   4.777496   0.000000
    28  Cl   5.718863   2.303864   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.37D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.481549    2.287378   -0.677537
      2          6           0       -2.662431    0.775573   -0.800107
      3          1           0       -3.241860    2.726357   -0.042052
      4          1           0       -2.574455    2.732797   -1.663040
      5          1           0       -1.502055    2.530781   -0.275631
      6          6           0       -2.657074    0.126975    0.569438
      7          8           0       -1.690223   -0.498145    0.971431
      8          8           0       -3.687986    0.257381    1.353914
      9          1           0       -4.418957    0.735243    0.955551
     10          7           0       -1.552905    0.188729   -1.562637
     11          1           0       -3.614702    0.572333   -1.282451
     12          1           0       -1.873240   -0.589723   -2.122222
     13          1           0       -1.184102    0.867408   -2.210820
     14          1           0        2.131050    1.866782   -0.961329
     15          6           0        2.443728    0.909319   -0.547943
     16          1           0        4.125077    0.502114   -1.810109
     17          1           0        4.505025    1.605632   -0.518659
     18          6           0        3.938741    0.711489   -0.762632
     19          1           0        2.152981   -1.029004   -1.108148
     20          8           0        0.955891    0.517784    1.282591
     21          6           0        2.021258    0.959972    0.913194
     22          7           0        1.654277   -0.150225   -1.194161
     23          1           0        1.600852    0.032744   -2.186078
     24          8           0        2.809901    1.538764    1.786570
     25          1           0        4.315030   -0.122681   -0.176741
     26          1           0        3.641075    1.843171    1.418087
     27         29           0       -0.113594   -0.580524   -0.270885
     28         17           0        0.459189   -2.756399    0.224373
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7096947      0.3557142      0.3083306
 Leave Link  202 at Thu Jul 15 04:03:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.4773480454 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2212
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.79D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.37%
 GePol: Cavity surface area                          =    298.523 Ang**2
 GePol: Cavity volume                                =    306.043 Ang**3
 Leave Link  301 at Thu Jul 15 04:03:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.83D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 04:03:21 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 04:03:21 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998878   -0.006273   -0.026701   -0.038597 Ang=  -5.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04366776440    
 Leave Link  401 at Thu Jul 15 04:03:44 2021, MaxMem=  4294967296 cpu:       330.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14678832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   2198.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1777    137.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.55D-15 for   2198.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.57D-12 for   1530   1522.
 E= -2747.21304794176    
 DIIS: error= 1.29D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.21304794176     IErMin= 1 ErrMin= 1.29D-01
 ErrMax= 1.29D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D+01 BMatP= 1.24D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.11D-01 MaxDP=1.31D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.02D-01    CP:  1.58D+00
 E= -2746.01646812373     Delta-E=        1.196579818030 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.91D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.21304794176     IErMin= 2 ErrMin= 5.91D-02
 ErrMax= 5.91D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D+01 BMatP= 1.24D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D+00 0.480D+00
 Coeff:      0.520D+00 0.480D+00
 Gap=     0.625 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 RMSDP=1.59D-01 MaxDP=2.05D+01 DE= 1.20D+00 OVMax= 6.29D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.07D-02    CP:  1.51D+00  6.55D-02
 E= -2746.35995177440     Delta-E=       -0.343483650662 Rises=F Damp=F
 DIIS: error= 7.40D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.21304794176     IErMin= 2 ErrMin= 5.91D-02
 ErrMax= 7.40D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D+01 BMatP= 1.24D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.821D-01 0.437D+00 0.481D+00
 Coeff:      0.821D-01 0.437D+00 0.481D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=6.68D-02 MaxDP=1.12D+01 DE=-3.43D-01 OVMax= 4.50D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.92D-03    CP:  8.81D-01  2.06D-01 -7.98D-02
 E= -2747.55556603941     Delta-E=       -1.195614265010 Rises=F Damp=F
 DIIS: error= 6.76D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55556603941     IErMin= 4 ErrMin= 6.76D-03
 ErrMax= 6.76D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-01 BMatP= 1.13D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-02 0.304D-01 0.873D-01 0.878D+00
 Coeff:      0.416D-02 0.304D-01 0.873D-01 0.878D+00
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.257 Goal=   None    Shift=    0.000
 RMSDP=3.73D-03 MaxDP=3.51D-01 DE=-1.20D+00 OVMax= 5.90D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.94D-03    CP:  9.01D-01  1.91D-01 -7.07D-02  9.33D-01
 E= -2747.56979562377     Delta-E=       -0.014229584362 Rises=F Damp=F
 DIIS: error= 3.05D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56979562377     IErMin= 5 ErrMin= 3.05D-03
 ErrMax= 3.05D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-02 BMatP= 1.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-03-0.201D-01 0.218D-01 0.407D+00 0.591D+00
 Coeff:     -0.374D-03-0.201D-01 0.218D-01 0.407D+00 0.591D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.37D-03 MaxDP=2.23D-01 DE=-1.42D-02 OVMax= 2.40D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.12D-03    CP:  9.10D-01  1.94D-01 -7.75D-02  9.23D-01  1.03D+00
 E= -2747.57996135341     Delta-E=       -0.010165729644 Rises=F Damp=F
 DIIS: error= 2.27D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57996135341     IErMin= 6 ErrMin= 2.27D-03
 ErrMax= 2.27D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.74D-03 BMatP= 5.44D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03-0.129D-01 0.149D-01 0.745D-01 0.226D+00 0.698D+00
 Coeff:     -0.217D-03-0.129D-01 0.149D-01 0.745D-01 0.226D+00 0.698D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.75D-03 MaxDP=1.95D-01 DE=-1.02D-02 OVMax= 1.38D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.79D-04    CP:  9.13D-01  1.79D-01 -6.05D-02  8.97D-01  1.07D+00
                    CP:  1.17D+00
 E= -2747.58161151570     Delta-E=       -0.001650162285 Rises=F Damp=F
 DIIS: error= 1.16D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58161151570     IErMin= 7 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-03 BMatP= 9.74D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.848D-04-0.116D-02 0.638D-02-0.113D+00-0.101D+00 0.203D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.848D-04-0.116D-02 0.638D-02-0.113D+00-0.101D+00 0.203D+00
 Coeff:      0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.59D-03 MaxDP=2.08D-01 DE=-1.65D-03 OVMax= 1.52D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.48D-04    CP:  9.14D-01  1.68D-01 -4.07D-02  8.68D-01  1.10D+00
                    CP:  1.38D+00  1.85D+00
 E= -2747.58228569843     Delta-E=       -0.000674182733 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58228569843     IErMin= 8 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-04 BMatP= 2.42D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-04 0.115D-02 0.547D-03-0.334D-01-0.504D-01-0.846D-01
 Coeff-Com:  0.299D+00 0.868D+00
 Coeff:      0.335D-04 0.115D-02 0.547D-03-0.334D-01-0.504D-01-0.846D-01
 Coeff:      0.299D+00 0.868D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.48D-04 MaxDP=5.17D-02 DE=-6.74D-04 OVMax= 6.35D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  9.13D-01  1.66D-01 -3.73D-02  8.65D-01  1.09D+00
                    CP:  1.39D+00  2.04D+00  1.23D+00
 E= -2747.58236011301     Delta-E=       -0.000074414584 Rises=F Damp=F
 DIIS: error= 7.33D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58236011301     IErMin= 9 ErrMin= 7.33D-05
 ErrMax= 7.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-05 BMatP= 1.48D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04 0.589D-03-0.307D-03 0.429D-02-0.160D-02-0.634D-01
 Coeff-Com: -0.223D-01 0.364D+00 0.718D+00
 Coeff:      0.138D-04 0.589D-03-0.307D-03 0.429D-02-0.160D-02-0.634D-01
 Coeff:     -0.223D-01 0.364D+00 0.718D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=2.71D-02 DE=-7.44D-05 OVMax= 2.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.80D-05    CP:  9.12D-01  1.66D-01 -3.67D-02  8.66D-01  1.08D+00
                    CP:  1.37D+00  2.08D+00  1.33D+00  1.39D+00
 E= -2747.58237735341     Delta-E=       -0.000017240392 Rises=F Damp=F
 DIIS: error= 6.83D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58237735341     IErMin=10 ErrMin= 6.83D-05
 ErrMax= 6.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.10D-06 BMatP= 3.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05-0.105D-03 0.156D-03 0.449D-02 0.754D-02 0.533D-02
 Coeff-Com: -0.515D-01-0.112D+00 0.693D-01 0.108D+01
 Coeff:     -0.358D-05-0.105D-03 0.156D-03 0.449D-02 0.754D-02 0.533D-02
 Coeff:     -0.515D-01-0.112D+00 0.693D-01 0.108D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=2.44D-02 DE=-1.72D-05 OVMax= 2.54D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.30D-05    CP:  9.11D-01  1.65D-01 -3.57D-02  8.66D-01  1.07D+00
                    CP:  1.35D+00  2.11D+00  1.44D+00  1.74D+00  1.52D+00
 E= -2747.58238811282     Delta-E=       -0.000010759415 Rises=F Damp=F
 DIIS: error= 6.19D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58238811282     IErMin=11 ErrMin= 6.19D-05
 ErrMax= 6.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-06 BMatP= 8.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.647D-05-0.148D-03 0.169D-03 0.264D-03 0.213D-02 0.105D-01
 Coeff-Com: -0.946D-02-0.773D-01-0.104D+00 0.179D+00 0.998D+00
 Coeff:     -0.647D-05-0.148D-03 0.169D-03 0.264D-03 0.213D-02 0.105D-01
 Coeff:     -0.946D-02-0.773D-01-0.104D+00 0.179D+00 0.998D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.44D-05 MaxDP=1.27D-02 DE=-1.08D-05 OVMax= 2.22D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  9.10D-01  1.65D-01 -3.54D-02  8.66D-01  1.07D+00
                    CP:  1.34D+00  2.13D+00  1.52D+00  1.92D+00  1.97D+00
                    CP:  1.79D+00
 E= -2747.58239545074     Delta-E=       -0.000007337915 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58239545074     IErMin=12 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-06 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-06 0.112D-03-0.122D-03-0.307D-02-0.575D-02-0.878D-02
 Coeff-Com:  0.415D-01 0.122D+00-0.662D-02-0.899D+00-0.304D+00 0.206D+01
 Coeff:      0.291D-06 0.112D-03-0.122D-03-0.307D-02-0.575D-02-0.878D-02
 Coeff:      0.415D-01 0.122D+00-0.662D-02-0.899D+00-0.304D+00 0.206D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.82D-02 DE=-7.34D-06 OVMax= 4.91D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.58D-05    CP:  9.10D-01  1.66D-01 -3.53D-02  8.65D-01  1.07D+00
                    CP:  1.34D+00  2.16D+00  1.65D+00  2.16D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58240864021     Delta-E=       -0.000013189477 Rises=F Damp=F
 DIIS: error= 4.19D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58240864021     IErMin=13 ErrMin= 4.19D-05
 ErrMax= 4.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-06 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-05 0.173D-03-0.241D-03-0.661D-03-0.260D-02-0.102D-01
 Coeff-Com:  0.193D-01 0.862D-01 0.103D+00-0.281D+00-0.101D+01 0.255D+00
 Coeff-Com:  0.184D+01
 Coeff:      0.262D-05 0.173D-03-0.241D-03-0.661D-03-0.260D-02-0.102D-01
 Coeff:      0.193D-01 0.862D-01 0.103D+00-0.281D+00-0.101D+01 0.255D+00
 Coeff:      0.184D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.15D-02 DE=-1.32D-05 OVMax= 6.86D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.57D-05    CP:  9.08D-01  1.66D-01 -3.56D-02  8.65D-01  1.07D+00
                    CP:  1.34D+00  2.20D+00  1.83D+00  2.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58242083329     Delta-E=       -0.000012193076 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58242083329     IErMin=14 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-07 BMatP= 1.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.904D-06 0.787D-05-0.400D-06 0.138D-02 0.247D-02 0.258D-02
 Coeff-Com: -0.172D-01-0.521D-01 0.376D-01 0.470D+00-0.167D+00-0.125D+01
 Coeff-Com:  0.677D+00 0.129D+01
 Coeff:      0.904D-06 0.787D-05-0.400D-06 0.138D-02 0.247D-02 0.258D-02
 Coeff:     -0.172D-01-0.521D-01 0.376D-01 0.470D+00-0.167D+00-0.125D+01
 Coeff:      0.677D+00 0.129D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.57D-02 DE=-1.22D-05 OVMax= 5.42D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  9.07D-01  1.67D-01 -3.59D-02  8.64D-01  1.08D+00
                    CP:  1.35D+00  2.23D+00  1.97D+00  2.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2747.58242523549     Delta-E=       -0.000004402198 Rises=F Damp=F
 DIIS: error= 7.33D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58242523549     IErMin=15 ErrMin= 7.33D-06
 ErrMax= 7.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-07 BMatP= 6.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.839D-07-0.356D-04 0.965D-04 0.442D-03 0.123D-02 0.230D-02
 Coeff-Com: -0.110D-01-0.340D-01-0.119D-01 0.203D+00 0.212D+00-0.436D+00
 Coeff-Com: -0.296D+00 0.399D+00 0.971D+00
 Coeff:     -0.839D-07-0.356D-04 0.965D-04 0.442D-03 0.123D-02 0.230D-02
 Coeff:     -0.110D-01-0.340D-01-0.119D-01 0.203D+00 0.212D+00-0.436D+00
 Coeff:     -0.296D+00 0.399D+00 0.971D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.72D-05 MaxDP=5.98D-03 DE=-4.40D-06 OVMax= 1.78D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  9.07D-01  1.67D-01 -3.59D-02  8.64D-01  1.08D+00
                    CP:  1.36D+00  2.24D+00  2.02D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.33D+00
 E= -2747.58242566400     Delta-E=       -0.000000428513 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58242566400     IErMin=16 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-08 BMatP= 1.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-06-0.268D-05 0.876D-05-0.115D-03-0.272D-03-0.105D-02
 Coeff-Com:  0.237D-02 0.125D-01-0.350D-03-0.818D-01-0.106D-01 0.202D+00
 Coeff-Com: -0.431D-01-0.221D+00-0.101D+00 0.124D+01
 Coeff:     -0.180D-06-0.268D-05 0.876D-05-0.115D-03-0.272D-03-0.105D-02
 Coeff:      0.237D-02 0.125D-01-0.350D-03-0.818D-01-0.106D-01 0.202D+00
 Coeff:     -0.431D-01-0.221D+00-0.101D+00 0.124D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.37D-03 DE=-4.29D-07 OVMax= 3.59D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  9.07D-01  1.67D-01 -3.59D-02  8.63D-01  1.08D+00
                    CP:  1.36D+00  2.25D+00  2.03D+00  2.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00  1.42D+00
                    CP:  1.44D+00
 E= -2747.58242568802     Delta-E=       -0.000000024022 Rises=F Damp=F
 DIIS: error= 7.86D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58242568802     IErMin=17 ErrMin= 7.86D-07
 ErrMax= 7.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-09 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-06 0.222D-05-0.916D-05-0.733D-04-0.202D-03-0.489D-03
 Coeff-Com:  0.207D-02 0.761D-02 0.872D-03-0.488D-01-0.245D-01 0.115D+00
 Coeff-Com:  0.168D-01-0.123D+00-0.144D+00 0.438D+00 0.760D+00
 Coeff:     -0.130D-06 0.222D-05-0.916D-05-0.733D-04-0.202D-03-0.489D-03
 Coeff:      0.207D-02 0.761D-02 0.872D-03-0.488D-01-0.245D-01 0.115D+00
 Coeff:      0.168D-01-0.123D+00-0.144D+00 0.438D+00 0.760D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.15D-04 DE=-2.40D-08 OVMax= 4.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.66D-07    CP:  9.07D-01  1.67D-01 -3.59D-02  8.63D-01  1.08D+00
                    CP:  1.36D+00  2.25D+00  2.04D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.43D+00
                    CP:  1.50D+00  1.14D+00
 E= -2747.58242569033     Delta-E=       -0.000000002311 Rises=F Damp=F
 DIIS: error= 6.24D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58242569033     IErMin=18 ErrMin= 6.24D-07
 ErrMax= 6.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 4.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-07 0.132D-05-0.720D-05-0.866D-05-0.250D-04 0.118D-03
 Coeff-Com:  0.364D-03-0.646D-04-0.183D-03-0.114D-02-0.428D-02 0.204D-02
 Coeff-Com:  0.115D-01-0.141D-02-0.298D-01-0.939D-01 0.311D+00 0.806D+00
 Coeff:     -0.513D-07 0.132D-05-0.720D-05-0.866D-05-0.250D-04 0.118D-03
 Coeff:      0.364D-03-0.646D-04-0.183D-03-0.114D-02-0.428D-02 0.204D-02
 Coeff:      0.115D-01-0.141D-02-0.298D-01-0.939D-01 0.311D+00 0.806D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.21D-07 MaxDP=1.26D-04 DE=-2.31D-09 OVMax= 2.23D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  9.07D-01  1.67D-01 -3.59D-02  8.63D-01  1.08D+00
                    CP:  1.36D+00  2.25D+00  2.04D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.43D+00
                    CP:  1.49D+00  1.17D+00  1.49D+00
 E= -2747.58242569148     Delta-E=       -0.000000001148 Rises=F Damp=F
 DIIS: error= 6.56D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58242569148     IErMin=18 ErrMin= 6.24D-07
 ErrMax= 6.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-08 0.144D-07-0.395D-06 0.610D-05 0.247D-04 0.155D-03
 Coeff-Com: -0.371D-03-0.186D-02-0.527D-03 0.108D-01 0.595D-02-0.253D-01
 Coeff-Com: -0.400D-02 0.292D-01 0.305D-01-0.137D+00-0.143D+00 0.214D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.201D-08 0.144D-07-0.395D-06 0.610D-05 0.247D-04 0.155D-03
 Coeff:     -0.371D-03-0.186D-02-0.527D-03 0.108D-01 0.595D-02-0.253D-01
 Coeff:     -0.400D-02 0.292D-01 0.305D-01-0.137D+00-0.143D+00 0.214D+00
 Coeff:      0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.64D-07 MaxDP=6.17D-05 DE=-1.15D-09 OVMax= 2.44D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  9.07D-01  1.67D-01 -3.59D-02  8.63D-01  1.08D+00
                    CP:  1.36D+00  2.25D+00  2.04D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.42D+00
                    CP:  1.46D+00  1.19D+00  1.84D+00  1.64D+00
 E= -2747.58242569234     Delta-E=       -0.000000000858 Rises=F Damp=F
 DIIS: error= 5.71D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58242569234     IErMin=20 ErrMin= 5.71D-07
 ErrMax= 5.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-10 BMatP= 5.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-07-0.584D-06 0.282D-05 0.341D-05 0.108D-04-0.978D-05
 Coeff-Com: -0.187D-03-0.274D-03-0.912D-04 0.193D-02 0.225D-02-0.434D-02
 Coeff-Com: -0.413D-02 0.520D-02 0.135D-01 0.804D-02-0.145D+00-0.257D+00
 Coeff-Com:  0.197D+00 0.118D+01
 Coeff:      0.237D-07-0.584D-06 0.282D-05 0.341D-05 0.108D-04-0.978D-05
 Coeff:     -0.187D-03-0.274D-03-0.912D-04 0.193D-02 0.225D-02-0.434D-02
 Coeff:     -0.413D-02 0.520D-02 0.135D-01 0.804D-02-0.145D+00-0.257D+00
 Coeff:      0.197D+00 0.118D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.14D-07 MaxDP=3.47D-05 DE=-8.58D-10 OVMax= 2.71D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58242569260     Delta-E=       -0.000000000261 Rises=F Damp=F
 DIIS: error= 4.73D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58242569260     IErMin=20 ErrMin= 4.73D-07
 ErrMax= 4.73D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-10 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-07 0.360D-06 0.107D-05-0.811D-05-0.121D-03 0.216D-03
 Coeff-Com:  0.124D-02 0.574D-03-0.649D-02-0.478D-02 0.145D-01 0.491D-02
 Coeff-Com: -0.177D-01-0.219D-01 0.853D-01 0.119D+00-0.993D-01-0.757D+00
 Coeff-Com: -0.268D+00 0.195D+01
 Coeff:     -0.238D-07 0.360D-06 0.107D-05-0.811D-05-0.121D-03 0.216D-03
 Coeff:      0.124D-02 0.574D-03-0.649D-02-0.478D-02 0.145D-01 0.491D-02
 Coeff:     -0.177D-01-0.219D-01 0.853D-01 0.119D+00-0.993D-01-0.757D+00
 Coeff:     -0.268D+00 0.195D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=4.55D-05 DE=-2.61D-10 OVMax= 4.52D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  1.00D+00
 E= -2747.58242569349     Delta-E=       -0.000000000888 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58242569349     IErMin=20 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-10 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-07-0.874D-07 0.410D-05 0.142D-04 0.702D-04 0.319D-04
 Coeff-Com: -0.326D-04-0.530D-03-0.121D-04 0.150D-02 0.750D-03-0.371D-02
 Coeff-Com: -0.508D-02 0.137D-01 0.852D-01 0.848D-01-0.282D+00-0.692D+00
 Coeff-Com:  0.568D+00 0.123D+01
 Coeff:     -0.112D-07-0.874D-07 0.410D-05 0.142D-04 0.702D-04 0.319D-04
 Coeff:     -0.326D-04-0.530D-03-0.121D-04 0.150D-02 0.750D-03-0.371D-02
 Coeff:     -0.508D-02 0.137D-01 0.852D-01 0.848D-01-0.282D+00-0.692D+00
 Coeff:      0.568D+00 0.123D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=4.18D-05 DE=-8.88D-10 OVMax= 3.54D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.00D+00  1.71D+00
 E= -2747.58242569392     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58242569392     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.25D-11 BMatP= 1.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-05 0.356D-05 0.101D-03-0.152D-03-0.970D-03-0.564D-03
 Coeff-Com:  0.476D-02 0.437D-02-0.104D-01-0.485D-02 0.125D-01 0.176D-01
 Coeff-Com: -0.585D-01-0.826D-01 0.762D-01 0.536D+00 0.111D+00-0.143D+01
 Coeff-Com:  0.245D+00 0.158D+01
 Coeff:     -0.319D-05 0.356D-05 0.101D-03-0.152D-03-0.970D-03-0.564D-03
 Coeff:      0.476D-02 0.437D-02-0.104D-01-0.485D-02 0.125D-01 0.176D-01
 Coeff:     -0.585D-01-0.826D-01 0.762D-01 0.536D+00 0.111D+00-0.143D+01
 Coeff:      0.245D+00 0.158D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.04D-07 MaxDP=6.36D-05 DE=-4.35D-10 OVMax= 3.67D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.61D-08    CP:  1.00D+00  2.27D+00  2.60D+00
 E= -2747.58242569432     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 7.90D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58242569432     IErMin=20 ErrMin= 7.90D-08
 ErrMax= 7.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-11 BMatP= 5.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-05-0.197D-04 0.251D-04 0.242D-03 0.415D-04-0.124D-02
 Coeff-Com: -0.900D-03 0.279D-02 0.604D-03-0.221D-02-0.343D-02 0.879D-02
 Coeff-Com: -0.123D-01-0.407D-01 0.355D-02 0.259D+00 0.502D-02-0.506D+00
 Coeff-Com: -0.306D+00 0.159D+01
 Coeff:     -0.545D-05-0.197D-04 0.251D-04 0.242D-03 0.415D-04-0.124D-02
 Coeff:     -0.900D-03 0.279D-02 0.604D-03-0.221D-02-0.343D-02 0.879D-02
 Coeff:     -0.123D-01-0.407D-01 0.355D-02 0.259D+00 0.502D-02-0.506D+00
 Coeff:     -0.306D+00 0.159D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=2.16D-05 DE=-3.97D-10 OVMax= 1.94D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.67D-08    CP:  1.00D+00  2.52D+00  3.00D+00  1.54D+00
 E= -2747.58242569443     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 2.81D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58242569443     IErMin=20 ErrMin= 2.81D-08
 ErrMax= 2.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D-12 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.221D-04 0.182D-03 0.132D-03-0.804D-03-0.975D-03
 Coeff-Com:  0.173D-02 0.130D-02-0.232D-02-0.388D-02 0.120D-01 0.162D-01
 Coeff-Com: -0.219D-01-0.126D+00 0.150D-01 0.363D+00-0.164D+00-0.477D+00
 Coeff-Com:  0.323D+00 0.106D+01
 Coeff:     -0.193D-04 0.221D-04 0.182D-03 0.132D-03-0.804D-03-0.975D-03
 Coeff:      0.173D-02 0.130D-02-0.232D-02-0.388D-02 0.120D-01 0.162D-01
 Coeff:     -0.219D-01-0.126D+00 0.150D-01 0.363D+00-0.164D+00-0.477D+00
 Coeff:      0.323D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.98D-08 MaxDP=1.04D-05 DE=-1.09D-10 OVMax= 6.56D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.50D-08    CP:  1.00D+00  2.68D+00  3.00D+00  1.36D+00  1.36D+00
 E= -2747.58242569436     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58242569443     IErMin=20 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.99D-13 BMatP= 3.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.813D-05 0.150D-04 0.176D-05-0.184D-03-0.802D-04 0.399D-03
 Coeff-Com:  0.168D-03-0.562D-03-0.697D-03 0.175D-02 0.594D-02 0.157D-02
 Coeff-Com: -0.260D-01-0.267D-01 0.740D-01 0.207D-01-0.717D-01-0.153D+00
 Coeff-Com:  0.338D+00 0.837D+00
 Coeff:      0.813D-05 0.150D-04 0.176D-05-0.184D-03-0.802D-04 0.399D-03
 Coeff:      0.168D-03-0.562D-03-0.697D-03 0.175D-02 0.594D-02 0.157D-02
 Coeff:     -0.260D-01-0.267D-01 0.740D-01 0.207D-01-0.717D-01-0.153D+00
 Coeff:      0.338D+00 0.837D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.80D-08 MaxDP=3.40D-06 DE= 6.28D-11 OVMax= 1.54D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  2.73D+00  3.00D+00  1.30D+00  1.40D+00
                    CP:  1.33D+00
 E= -2747.58242569439     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58242569443     IErMin=20 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-13 BMatP= 9.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-05 0.182D-04 0.180D-04-0.348D-05-0.334D-04 0.286D-04
 Coeff-Com: -0.142D-03 0.434D-05 0.115D-02 0.319D-02 0.777D-03-0.158D-01
 Coeff-Com: -0.275D-01 0.332D-01 0.477D-01 0.622D-02-0.161D+00 0.323D-02
 Coeff-Com:  0.373D+00 0.736D+00
 Coeff:      0.336D-05 0.182D-04 0.180D-04-0.348D-05-0.334D-04 0.286D-04
 Coeff:     -0.142D-03 0.434D-05 0.115D-02 0.319D-02 0.777D-03-0.158D-01
 Coeff:     -0.275D-01 0.332D-01 0.477D-01 0.622D-02-0.161D+00 0.323D-02
 Coeff:      0.373D+00 0.736D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=2.33D-06 DE=-2.91D-11 OVMax= 5.74D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.72D-09    CP:  1.00D+00  2.75D+00  3.00D+00  1.27D+00  1.38D+00
                    CP:  1.50D+00  1.64D+00
 E= -2747.58242569440     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58242569443     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-13 BMatP= 4.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04-0.196D-04 0.374D-04 0.340D-04-0.661D-04 0.384D-04
 Coeff-Com:  0.118D-03-0.641D-03-0.222D-02 0.260D-03 0.132D-01 0.137D-01
 Coeff-Com: -0.372D-01-0.151D-01 0.290D-01 0.761D-01-0.110D+00-0.274D+00
 Coeff-Com: -0.161D+00 0.147D+01
 Coeff:     -0.129D-04-0.196D-04 0.374D-04 0.340D-04-0.661D-04 0.384D-04
 Coeff:      0.118D-03-0.641D-03-0.222D-02 0.260D-03 0.132D-01 0.137D-01
 Coeff:     -0.372D-01-0.151D-01 0.290D-01 0.761D-01-0.110D+00-0.274D+00
 Coeff:     -0.161D+00 0.147D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.88D-06 DE=-3.64D-12 OVMax= 5.33D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.51D-09    CP:  1.00D+00  2.76D+00  3.00D+00  1.23D+00  1.42D+00
                    CP:  1.61D+00  2.12D+00  1.54D+00
 E= -2747.58242569442     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.27D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58242569443     IErMin=20 ErrMin= 1.27D-08
 ErrMax= 1.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-13 BMatP= 2.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05-0.418D-04-0.244D-04 0.882D-04 0.599D-04-0.106D-03
 Coeff-Com: -0.450D-03-0.873D-03-0.624D-03 0.337D-02 0.123D-01-0.326D-02
 Coeff-Com: -0.267D-01-0.199D-01 0.851D-01 0.444D-01-0.185D+00-0.507D+00
 Coeff-Com: -0.449D+00 0.205D+01
 Coeff:     -0.100D-05-0.418D-04-0.244D-04 0.882D-04 0.599D-04-0.106D-03
 Coeff:     -0.450D-03-0.873D-03-0.624D-03 0.337D-02 0.123D-01-0.326D-02
 Coeff:     -0.267D-01-0.199D-01 0.851D-01 0.444D-01-0.185D+00-0.507D+00
 Coeff:     -0.449D+00 0.205D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=2.45D-06 DE=-2.46D-11 OVMax= 9.48D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.10D-09    CP:  1.00D+00  2.78D+00  3.00D+00  1.20D+00  1.52D+00
                    CP:  1.77D+00  2.52D+00  2.17D+00  2.84D+00
 E= -2747.58242569437     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 8.90D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58242569443     IErMin=20 ErrMin= 8.90D-09
 ErrMax= 8.90D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.37D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04 0.497D-05 0.825D-04-0.732D-04-0.216D-03 0.471D-03
 Coeff-Com:  0.169D-02-0.399D-03-0.977D-02-0.376D-02 0.292D-01-0.532D-02
 Coeff-Com: -0.372D-01-0.201D-02 0.116D+00 0.814D-01-0.193D+00-0.128D+01
 Coeff-Com:  0.909D+00 0.139D+01
 Coeff:     -0.247D-04 0.497D-05 0.825D-04-0.732D-04-0.216D-03 0.471D-03
 Coeff:      0.169D-02-0.399D-03-0.977D-02-0.376D-02 0.292D-01-0.532D-02
 Coeff:     -0.372D-01-0.201D-02 0.116D+00 0.814D-01-0.193D+00-0.128D+01
 Coeff:      0.909D+00 0.139D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=2.45D-06 DE= 5.09D-11 OVMax= 1.12D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  2.80D+00  3.00D+00  1.17D+00  1.67D+00
                    CP:  1.94D+00  2.90D+00  2.67D+00  3.00D+00  2.25D+00
 E= -2747.58242569438     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 4.47D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58242569443     IErMin=20 ErrMin= 4.47D-09
 ErrMax= 4.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-14 BMatP= 8.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.10D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.28D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.36D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.54D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.71D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.451D-03-0.928D-03-0.554D-02-0.236D-02 0.170D-01 0.329D-02
 Coeff-Com: -0.151D-01-0.340D-01 0.480D-01 0.147D+00 0.107D+00-0.505D+00
 Coeff-Com: -0.484D+00 0.697D+00 0.103D+01
 Coeff:      0.451D-03-0.928D-03-0.554D-02-0.236D-02 0.170D-01 0.329D-02
 Coeff:     -0.151D-01-0.340D-01 0.480D-01 0.147D+00 0.107D+00-0.505D+00
 Coeff:     -0.484D+00 0.697D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=1.74D-06 DE=-6.37D-12 OVMax= 7.65D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.99D-09    CP:  1.00D+00  2.81D+00  3.00D+00  1.17D+00  1.78D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00
 E= -2747.58242569446     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.81D-09 at cycle  32 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58242569446     IErMin=16 ErrMin= 1.81D-09
 ErrMax= 1.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.99D-15 BMatP= 3.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.29D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.294D-03 0.193D-02 0.942D-03-0.701D-02-0.558D-03 0.870D-02
 Coeff-Com:  0.492D-02-0.268D-01-0.197D-01 0.398D-01 0.329D+00-0.360D+00
 Coeff-Com: -0.245D+00 0.157D+00 0.112D+01
 Coeff:      0.294D-03 0.193D-02 0.942D-03-0.701D-02-0.558D-03 0.870D-02
 Coeff:      0.492D-02-0.268D-01-0.197D-01 0.398D-01 0.329D+00-0.360D+00
 Coeff:     -0.245D+00 0.157D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.50D-09 MaxDP=7.80D-07 DE=-8.46D-11 OVMax= 2.69D-07

 Error on total polarization charges =  0.01475
 SCF Done:  E(UBHandHLYP) =  -2747.58242569     A.U. after   32 cycles
            NFock= 32  Conv=0.65D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739171660977D+03 PE=-9.656080359530D+03 EE= 2.594848924813D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 15 04:09:59 2021, MaxMem=  4294967296 cpu:      5604.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10330191D+03


 **** Warning!!: The largest beta MO coefficient is  0.10660525D+03

 Leave Link  801 at Thu Jul 15 04:09:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 04:10:01 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 04:10:01 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 04:15:02 2021, MaxMem=  4294967296 cpu:      4483.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.24D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.41D+00 6.28D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-01 1.43D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-03 7.02D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-05 5.45D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-07 4.25D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-09 3.57D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-11 3.36D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.19D-13 2.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-15 4.85D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-14 2.07D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.99 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 04:35:25 2021, MaxMem=  4294967296 cpu:     18520.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul 15 04:35:41 2021, MaxMem=  4294967296 cpu:       232.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 04:35:41 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 04:39:34 2021, MaxMem=  4294967296 cpu:      3483.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.01086588D-01 5.41326708D+00-4.84701009D+00
 Polarizability= 1.72453255D+02-1.93289837D+00 1.54138257D+02
                -2.65371535D+00-3.87396397D+00 1.41392025D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000207319    0.000912516    0.000532223
      2        6           0.000250374    0.001119055    0.000054940
      3        1           0.000278865    0.000223968   -0.000301005
      4        1           0.000235482   -0.000268384   -0.000356806
      5        1           0.000544929   -0.000822765   -0.000232995
      6        6          -0.001307251    0.000188109   -0.000065232
      7        8          -0.000321618   -0.001300105    0.001972058
      8        8           0.000112569    0.000161372    0.000362472
      9        1           0.000526621   -0.000397665    0.000718022
     10        7          -0.000053150    0.001205431   -0.001146612
     11        1          -0.000594612   -0.001148240   -0.000593178
     12        1           0.000260829   -0.000201917    0.000198512
     13        1          -0.000500473    0.000491209    0.000921904
     14        1          -0.001237148   -0.000562204    0.000308163
     15        6           0.000645206   -0.001705532   -0.002202928
     16        1           0.000293253    0.000432666    0.000558977
     17        1           0.000357634   -0.000290488   -0.000656626
     18        6           0.000484993    0.001499320   -0.000669271
     19        1           0.000132942   -0.000355107    0.001362377
     20        8          -0.000207689    0.001073060   -0.000906106
     21        6           0.001024108    0.002760667    0.000168174
     22        7          -0.002897247   -0.002521789   -0.000058216
     23        1           0.001058448   -0.000772737    0.001214788
     24        8           0.000150173   -0.000461812    0.000719889
     25        1          -0.000381262    0.000330827    0.000229465
     26        1          -0.000124585    0.000272050    0.000403723
     27       29           0.002876783    0.001445716   -0.001302486
     28       17          -0.001815492   -0.001307223   -0.001234225
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002897247 RMS     0.000997995
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 04:39:34 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006760230 RMS     0.001200830
 Search for a local minimum.
 Step number  20 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12008D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.21D-04 DEPred=-3.00D-03 R=-1.74D-01
 Trust test=-1.74D-01 RLast= 1.22D+00 DXMaxT set to 7.50D-01
 ITU= -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.59541.
 Iteration  1 RMS(Cart)=  0.22730519 RMS(Int)=  0.01635487
 Iteration  2 RMS(Cart)=  0.03227138 RMS(Int)=  0.00069014
 Iteration  3 RMS(Cart)=  0.00055506 RMS(Int)=  0.00063640
 Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.00063640
 ITry= 1 IFail=0 DXMaxC= 8.72D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88658   0.00063   0.00041   0.00000   0.00041   2.88699
    R2        2.04808   0.00014   0.00017   0.00000   0.00017   2.04825
    R3        2.05124  -0.00050  -0.00127   0.00000  -0.00127   2.04997
    R4        2.05293  -0.00040   0.00071   0.00000   0.00071   2.05364
    R5        2.86364  -0.00031  -0.00576   0.00000  -0.00576   2.85789
    R6        2.77532   0.00073   0.00102   0.00000   0.00102   2.77634
    R7        2.05345   0.00031   0.00151   0.00000   0.00151   2.05496
    R8        2.30452  -0.00011   0.00000   0.00000   0.00000   2.30451
    R9        2.46041   0.00079  -0.00098   0.00000  -0.00098   2.45944
   R10        3.79637  -0.00018   0.01809   0.00000   0.01809   3.81446
   R11        1.81390   0.00086   0.00070   0.00000   0.00070   1.81461
   R12        1.91015   0.00001   0.00182   0.00000   0.00182   1.91197
   R13        1.90550   0.00097   0.00163   0.00000   0.00163   1.90713
   R14        2.05745  -0.00046   0.00058   0.00000   0.00058   2.05803
   R15        2.87853   0.00101   0.00192   0.00000   0.00192   2.88044
   R16        3.85220   0.00088   0.01463   0.00000   0.01514   3.86733
   R17        2.87584  -0.00022   0.00000   0.00000  -0.00006   2.87578
   R18        2.77955   0.00100   0.00059   0.00000   0.00162   2.78116
   R19        2.04908   0.00007   0.00011   0.00000   0.00011   2.04920
   R20        2.05250  -0.00001   0.00089   0.00000   0.00089   2.05339
   R21        2.05338  -0.00028   0.00017   0.00000   0.00017   2.05355
   R22        1.91633  -0.00082  -0.00251   0.00000  -0.00375   1.91258
   R23        3.04363  -0.00002  -0.00184   0.00000  -0.00243   3.04120
   R24        2.28882   0.00059  -0.00015   0.00000  -0.00035   2.28847
   R25        4.12435   0.00126   0.14729   0.00000   0.14708   4.27144
   R26        2.47817  -0.00082   0.00072   0.00000   0.00072   2.47889
   R27        1.90875   0.00017   0.00127   0.00000   0.00168   1.91042
   R28        3.85567  -0.00154  -0.00189   0.00000  -0.00188   3.85380
   R29        1.81187   0.00024   0.00011   0.00000   0.00011   1.81198
   R30        4.35367   0.00244  -0.03711   0.00000  -0.03711   4.31657
    A1        1.94427   0.00025  -0.00738   0.00000  -0.00736   1.93690
    A2        1.89984   0.00018   0.00746   0.00000   0.00746   1.90730
    A3        1.93714  -0.00052  -0.00377   0.00000  -0.00375   1.93339
    A4        1.88189  -0.00002   0.00280   0.00000   0.00279   1.88468
    A5        1.90164  -0.00029  -0.00551   0.00000  -0.00547   1.89617
    A6        1.89770   0.00043   0.00678   0.00000   0.00678   1.90449
    A7        1.92909  -0.00174  -0.02142   0.00000  -0.02145   1.90763
    A8        1.92589  -0.00018   0.00927   0.00000   0.00937   1.93526
    A9        1.90128   0.00102   0.01387   0.00000   0.01386   1.91515
   A10        1.87082   0.00154  -0.00647   0.00000  -0.00647   1.86435
   A11        1.90098  -0.00035   0.00715   0.00000   0.00710   1.90807
   A12        1.93570  -0.00033  -0.00327   0.00000  -0.00320   1.93249
   A13        2.11779   0.00033  -0.00557   0.00000  -0.00551   2.11228
   A14        2.09309  -0.00105   0.00003   0.00000   0.00009   2.09318
   A15        2.07200   0.00070   0.00449   0.00000   0.00455   2.07656
   A16        2.02571  -0.00242  -0.00098   0.00000  -0.00098   2.02473
   A17        1.98535   0.00079  -0.00165   0.00000  -0.00165   1.98370
   A18        1.93451  -0.00072  -0.00675   0.00000  -0.00674   1.92777
   A19        1.91892   0.00004  -0.00194   0.00000  -0.00193   1.91699
   A20        1.85291   0.00000  -0.00566   0.00000  -0.00563   1.84728
   A21        1.92044  -0.00043  -0.01310   0.00000  -0.01260   1.90784
   A22        2.33352  -0.00097   0.00857   0.00000   0.01099   2.34451
   A23        1.82921  -0.00014  -0.00674   0.00000  -0.00708   1.82213
   A24        1.88865  -0.00061  -0.00917   0.00000  -0.01013   1.87852
   A25        1.54855   0.00138   0.06694   0.00000   0.06545   1.61400
   A26        1.99556  -0.00054   0.00978   0.00000   0.00939   2.00495
   A27        1.95120   0.00098   0.02070   0.00000   0.02095   1.97215
   A28        1.82958   0.00070  -0.05822   0.00000  -0.05742   1.77216
   A29        1.87214   0.00065  -0.00455   0.00000  -0.00349   1.86865
   A30        1.90698  -0.00044   0.00119   0.00000   0.00120   1.90818
   A31        1.95318  -0.00012  -0.00928   0.00000  -0.00928   1.94390
   A32        1.94291   0.00067   0.00823   0.00000   0.00822   1.95114
   A33        1.86122   0.00020   0.00197   0.00000   0.00197   1.86319
   A34        1.88928   0.00004  -0.00557   0.00000  -0.00556   1.88372
   A35        1.90744  -0.00037   0.00324   0.00000   0.00322   1.91066
   A36        1.16581   0.00024  -0.00110   0.00000  -0.00134   1.16447
   A37        1.97977  -0.00049  -0.02227   0.00000  -0.02084   1.95893
   A38        2.12334  -0.00029  -0.00546   0.00000  -0.00466   2.11868
   A39        2.07965  -0.00015   0.00319   0.00000   0.00284   2.08249
   A40        2.07943   0.00042   0.00187   0.00000   0.00143   2.08086
   A41        1.90641   0.00020   0.00373   0.00000   0.00237   1.90878
   A42        2.00222  -0.00035  -0.00374   0.00000  -0.00068   2.00153
   A43        1.77723   0.00011   0.00871   0.00000   0.00712   1.78435
   A44        2.02279  -0.00068  -0.01784   0.00000  -0.01834   2.00444
   A45        1.98833  -0.00050   0.00094   0.00000   0.00094   1.98926
   A46        1.49450   0.00627   0.06466   0.00000   0.06424   1.55874
   A47        1.67188   0.00107  -0.02391   0.00000  -0.02301   1.64887
   A48        1.36063   0.00049  -0.03086   0.00000  -0.02982   1.33080
   A49        1.77260   0.00129   0.05559   0.00000   0.05559   1.82819
   A50        1.65192  -0.00023  -0.01573   0.00000  -0.01663   1.63530
   A51        2.85513   0.00676   0.03380   0.00000   0.03442   2.88954
   A52        3.27031   0.00186  -0.04616   0.00000  -0.04695   3.22336
    D1       -0.98505   0.00070  -0.01254   0.00000  -0.01253  -0.99758
    D2       -3.05131  -0.00001   0.00300   0.00000   0.00298  -3.04833
    D3        1.10297  -0.00015  -0.00843   0.00000  -0.00837   1.09460
    D4       -3.05788   0.00046  -0.01620   0.00000  -0.01621  -3.07409
    D5        1.15905  -0.00025  -0.00066   0.00000  -0.00070   1.15835
    D6       -0.96986  -0.00038  -0.01209   0.00000  -0.01205  -0.98191
    D7        1.13732   0.00014  -0.02703   0.00000  -0.02705   1.11027
    D8       -0.92894  -0.00057  -0.01149   0.00000  -0.01154  -0.94047
    D9       -3.05785  -0.00071  -0.02292   0.00000  -0.02289  -3.08074
   D10       -1.82948  -0.00045   0.06841   0.00000   0.06846  -1.76101
   D11        1.28521  -0.00112   0.04295   0.00000   0.04298   1.32819
   D12        0.27007  -0.00073   0.06382   0.00000   0.06378   0.33385
   D13       -2.89843  -0.00139   0.03836   0.00000   0.03829  -2.86013
   D14        2.36550  -0.00043   0.06012   0.00000   0.06015   2.42565
   D15       -0.80299  -0.00109   0.03466   0.00000   0.03466  -0.76833
   D16       -2.53605  -0.00071  -0.06656   0.00000  -0.06656  -2.60261
   D17       -0.49286  -0.00111  -0.07861   0.00000  -0.07861  -0.57147
   D18        1.64555   0.00056  -0.04197   0.00000  -0.04199   1.60357
   D19       -2.59444   0.00016  -0.05401   0.00000  -0.05404  -2.64849
   D20       -0.42758   0.00024  -0.04489   0.00000  -0.04486  -0.47244
   D21        1.61561  -0.00017  -0.05693   0.00000  -0.05691   1.55869
   D22        0.01928  -0.00473  -0.06236   0.00000  -0.06235  -0.04307
   D23       -3.09572  -0.00405  -0.03703   0.00000  -0.03703  -3.13276
   D24        0.06119   0.00042   0.03270   0.00000   0.03267   0.09385
   D25       -3.10660  -0.00023   0.00751   0.00000   0.00755  -3.09906
   D26        2.03208  -0.00345  -0.20823   0.00000  -0.20859   1.82350
   D27       -2.48477  -0.00166  -0.14725   0.00000  -0.14689  -2.63166
   D28       -1.27253   0.00041  -0.06364   0.00000  -0.06374  -1.33626
   D29        0.78472   0.00030  -0.06606   0.00000  -0.06616   0.71856
   D30        2.92495   0.00023  -0.06265   0.00000  -0.06274   2.86222
   D31        1.11288  -0.00012  -0.02129   0.00000  -0.02072   1.09216
   D32       -3.11306  -0.00023  -0.02371   0.00000  -0.02314  -3.13620
   D33       -0.97282  -0.00030  -0.02030   0.00000  -0.01972  -0.99254
   D34        2.95798   0.00124  -0.05211   0.00000  -0.05191   2.90606
   D35       -1.26796   0.00112  -0.05453   0.00000  -0.05434  -1.32230
   D36        0.87227   0.00105  -0.05111   0.00000  -0.05092   0.82136
   D37        0.82658   0.00000  -0.07082   0.00000  -0.07149   0.75509
   D38        2.88383  -0.00011  -0.07324   0.00000  -0.07391   2.80992
   D39       -1.25912  -0.00018  -0.06982   0.00000  -0.07049  -1.32961
   D40        0.11527   0.00006   0.18007   0.00000   0.17938   0.29465
   D41       -1.92531  -0.00034   0.11860   0.00000   0.11982  -1.80549
   D42        2.35306  -0.00024   0.09973   0.00000   0.09986   2.45292
   D43        1.63174  -0.00025  -0.06596   0.00000  -0.06718   1.56456
   D44       -1.46751   0.00015  -0.05690   0.00000  -0.05747  -1.52498
   D45       -2.54728  -0.00118  -0.08126   0.00000  -0.08226  -2.62954
   D46        0.63666  -0.00078  -0.07219   0.00000  -0.07256   0.56410
   D47       -0.88186   0.00056  -0.03129   0.00000  -0.03315  -0.91501
   D48        2.30208   0.00097  -0.02223   0.00000  -0.02345   2.27863
   D49       -0.37324   0.00021  -0.05067   0.00000  -0.05100  -0.42424
   D50        2.81070   0.00062  -0.04161   0.00000  -0.04129   2.76940
   D51        0.75972  -0.00086   0.12841   0.00000   0.12818   0.88790
   D52       -1.54501   0.00022   0.15314   0.00000   0.15235  -1.39266
   D53       -1.35788  -0.00054   0.13813   0.00000   0.13767  -1.22021
   D54        2.62058   0.00054   0.16286   0.00000   0.16184   2.78241
   D55        2.72461  -0.00099   0.11434   0.00000   0.11367   2.83828
   D56        0.41989   0.00009   0.13908   0.00000   0.13784   0.55773
   D57        0.14476  -0.00036  -0.04317   0.00000  -0.04407   0.10069
   D58       -3.03917  -0.00078  -0.05219   0.00000  -0.05373  -3.09290
   D59       -2.92893   0.00216   0.04240   0.00000   0.04232  -2.88661
   D60        0.08394   0.00030   0.08855   0.00000   0.08927   0.17322
   D61        1.69569  -0.00011   0.05085   0.00000   0.05253   1.74822
   D62       -0.06436   0.00009  -0.02793   0.00000  -0.02822  -0.09257
   D63        3.11851   0.00050  -0.01886   0.00000  -0.01857   3.09993
   D64       -0.29118  -0.00002  -0.11771   0.00000  -0.11844  -0.40962
   D65       -2.05139  -0.00140  -0.17822   0.00000  -0.17841  -2.22980
   D66        1.75730   0.00043  -0.09922   0.00000  -0.09906   1.65824
   D67       -0.00290  -0.00096  -0.15973   0.00000  -0.15904  -0.16194
   D68       -2.53909   0.00070  -0.10271   0.00000  -0.10360  -2.64269
   D69        1.98389  -0.00069  -0.16322   0.00000  -0.16357   1.82032
         Item               Value     Threshold  Converged?
 Maximum Force            0.006760     0.000450     NO 
 RMS     Force            0.001201     0.000300     NO 
 Maximum Displacement     0.872153     0.001800     NO 
 RMS     Displacement     0.246331     0.001200     NO 
 Predicted change in Energy=-3.030335D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 04:39:38 2021, MaxMem=  4294967296 cpu:        59.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.091353    2.142282    1.467246
      2          6           0       -4.051700    0.960882    1.340816
      3          1           0       -2.087610    1.803571    1.696558
      4          1           0       -3.420374    2.786411    2.275716
      5          1           0       -3.062177    2.715773    0.544609
      6          6           0       -3.541383    0.013410    0.278268
      7          8           0       -4.018608    0.011657   -0.843972
      8          8           0       -2.539638   -0.775597    0.538690
      9          1           0       -2.248409   -0.739649    1.453005
     10          7           0       -5.381054    1.410801    0.906231
     11          1           0       -4.114773    0.435751    2.290965
     12          1           0       -6.099822    0.808474    1.286044
     13          1           0       -5.568960    2.330885    1.275883
     14          1           0       -5.684892    4.560165   -0.843415
     15          6           0       -5.961946    4.149674   -1.813361
     16          1           0       -7.772559    5.229244   -2.200350
     17          1           0       -6.339991    6.183133   -2.471901
     18          6           0       -6.761659    5.188743   -2.590652
     19          1           0       -7.181079    2.624032   -2.425171
     20          8           0       -4.163649    2.651698   -2.287145
     21          6           0       -4.637164    3.754416   -2.449438
     22          7           0       -6.713539    2.907292   -1.573405
     23          1           0       -7.453149    3.086183   -0.907822
     24          8           0       -3.965502    4.644490   -3.140368
     25          1           0       -6.820779    4.944208   -3.647819
     26          1           0       -4.425189    5.478447   -3.252664
     27         29           0       -5.557698    1.280496   -1.153303
     28         17           0       -6.535295   -0.013964   -2.761526
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527730   0.000000
     3  H    1.083886   2.166640   0.000000
     4  H    1.084795   2.145965   1.754325   0.000000
     5  H    1.086739   2.166274   1.763201   1.769189   0.000000
     6  C    2.479575   1.512328   2.707338   3.419646   2.757416
     7  O    3.277361   2.382315   3.659782   4.217772   3.186716
     8  O    3.111370   2.438257   2.863057   4.059662   3.530261
     9  H    3.002713   2.481180   2.559911   3.805714   3.664334
    10  N    2.468306   1.469174   3.409642   2.758996   2.685315
    11  H    2.153637   1.087439   2.516673   2.451127   3.058793
    12  H    3.295871   2.054515   4.154105   3.474353   3.662622
    13  H    2.492133   2.045288   3.546100   2.413212   2.639482
    14  H    4.232228   4.515863   5.195259   4.243021   3.493856
    15  C    4.799198   4.875065   5.730114   5.003861   4.003093
    16  H    6.700320   6.678590   7.696738   6.704037   6.003336
    17  H    6.511451   6.858935   7.391844   6.527002   5.644996
    18  C    6.262475   6.377705   7.189318   6.373140   5.443492
    19  H    5.666467   5.171241   6.603426   6.022259   5.078717
    20  O    3.937610   4.004185   4.571559   4.624966   3.039108
    21  C    4.508760   4.744747   5.243597   4.974404   3.538881
    22  N    4.790723   4.400747   5.771488   5.067078   4.225530
    23  H    5.055409   4.598166   6.100565   5.146654   4.639763
    24  O    5.315570   5.801500   5.915501   5.751834   4.256172
    25  H    6.922665   6.958531   7.799285   7.162898   6.055531
    26  H    5.931835   6.453522   6.592707   6.230546   4.889729
    27  Cu   3.700380   2.931009   4.520711   4.312088   3.342237
    28  Cl   5.864524   4.893646   6.554376   6.551231   5.517657
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219496   0.000000
     8  O    1.301477   2.172297   0.000000
     9  H    1.902337   2.995692   0.960249   0.000000
    10  N    2.394041   2.622418   3.604035   3.838863   0.000000
    11  H    2.134970   3.164954   2.649317   2.359461   2.114634
    12  H    2.862403   3.082749   3.967711   4.154269   1.011772
    13  H    3.236819   3.503741   4.401190   4.526104   1.009210
    14  H    5.150320   4.844113   6.346117   6.720937   3.615532
    15  C    5.229027   4.673271   6.442253   6.954494   3.903209
    16  H    7.159004   6.569257   8.422822   8.915769   5.472718
    17  H    7.311711   6.791619   8.481171   8.948231   5.925072
    18  C    6.736836   6.113709   7.949314   8.477406   5.329831
    19  H    5.231761   4.396125   6.471856   7.119398   3.976211
    20  O    3.732175   3.012243   4.729599   5.399825   3.635871
    21  C    4.757756   4.119269   5.818036   6.413410   4.160098
    22  N    4.676090   4.022366   5.953660   6.511276   3.188039
    23  H    5.113772   4.610083   6.414697   6.877486   3.223549
    24  O    5.771816   5.171016   6.704171   7.282612   5.369869
    25  H    7.105024   6.328015   8.280772   8.901191   5.941139
    26  H    6.566219   5.987729   7.552664   8.096074   5.895407
    27  Cu   2.778567   2.018524   4.024804   4.671748   2.071199
    28  Cl   4.266686   3.164077   5.238013   6.055269   4.100569
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.255927   0.000000
    13  H    2.595493   1.612344   0.000000
    14  H    5.412984   4.333814   3.078076   0.000000
    15  C    5.835303   4.559489   3.606364   1.089063   0.000000
    16  H    7.518569   5.873346   5.033938   2.578235   2.143258
    17  H    7.789023   6.562529   5.429566   2.390637   2.170610
    18  C    7.309385   5.886727   4.953784   2.146479   1.524266
    19  H    6.035954   4.270653   4.047551   2.913613   2.046505
    20  O    5.086443   4.462502   3.843565   2.835628   2.387944
    21  C    5.810150   4.977124   4.095449   2.079971   1.521798
    22  N    5.272139   3.599741   3.124220   2.079180   1.471728
    23  H    5.329332   3.439840   2.981478   2.302934   2.043208
    24  O    6.872783   6.234057   5.237091   2.870437   2.447770
    25  H    7.932074   6.478200   5.713086   3.049985   2.175802
    26  H    7.500464   6.724054   5.632326   2.869595   2.489749
    27  Cu   3.828656   2.543052   2.646581   3.296731   2.971746
    28  Cl   5.620394   4.153175   4.767892   5.032394   4.308552
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742382   0.000000
    18  C    1.084387   1.086608   0.000000
    19  H    2.680956   3.657433   2.604043   0.000000
    20  O    4.435709   4.152304   3.643950   3.020712   0.000000
    21  C    3.473884   2.966275   2.567238   2.783857   1.211009
    22  N    2.627936   3.417304   2.498425   1.012094   2.660205
    23  H    2.522967   3.643702   2.780438   1.609334   3.593344
    24  O    3.964752   2.907312   2.901188   3.864414   2.176803
    25  H    1.755647   1.774507   1.086690   2.647244   3.763957
    26  H    3.517720   2.184637   2.445665   4.053068   2.998522
    27  Cu   4.646991   5.136782   4.334730   2.461321   2.260347
    28  Cl   5.416361   6.206934   5.210431   2.736638   3.599374
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.407568   0.000000
    23  H    3.279159   1.010953   0.000000
    24  O    1.311772   3.609008   4.424507   0.000000
    25  H    2.760416   2.909247   3.370420   2.915466   0.000000
    26  H    1.913737   3.829790   4.515501   0.958856   2.486043
    27  Cu   2.940685   2.039342   2.629353   4.219001   4.608770
    28  Cl   4.230955   3.158660   3.726873   5.333718   5.044847
                   26         27         28
    26  H    0.000000
    27  Cu   4.828321   0.000000
    28  Cl   5.904264   2.284229   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.00D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.072860    2.467145   -0.411068
      2          6           0       -2.439764    1.046279   -0.835895
      3          1           0       -2.852392    2.901749    0.203959
      4          1           0       -1.958415    3.086744   -1.294120
      5          1           0       -1.142838    2.473369    0.151090
      6          6           0       -2.692750    0.205935    0.395753
      7          8           0       -1.845038   -0.562823    0.817137
      8          8           0       -3.806225    0.340253    1.056038
      9          1           0       -4.432990    0.935314    0.637533
     10          7           0       -1.330005    0.413616   -1.561599
     11          1           0       -3.338086    1.066660   -1.448370
     12          1           0       -1.683416   -0.243682   -2.244785
     13          1           0       -0.822641    1.110447   -2.086494
     14          1           0        2.029082    1.654936   -1.063869
     15          6           0        2.419239    0.782954   -0.540912
     16          1           0        4.139291    0.336452   -1.739082
     17          1           0        4.386870    1.690245   -0.670511
     18          6           0        3.928264    0.707781   -0.742347
     19          1           0        2.198750   -1.238779   -0.769300
     20          8           0        0.912559    0.550264    1.297035
     21          6           0        1.974848    0.976565    0.901621
     22          7           0        1.710800   -0.399724   -1.056054
     23          1           0        1.748266   -0.399268   -2.066312
     24          8           0        2.731330    1.669297    1.719304
     25          1           0        4.397543    0.035890   -0.028741
     26          1           0        3.569856    1.938803    1.340296
     27         29           0       -0.147491   -0.689623   -0.267619
     28         17           0        0.278230   -2.855467    0.320247
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6810836      0.3751195      0.3054455
 Leave Link  202 at Thu Jul 15 04:39:38 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.6665162806 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2212
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.97D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.33%
 GePol: Cavity surface area                          =    294.380 Ang**2
 GePol: Cavity volume                                =    305.713 Ang**3
 Leave Link  301 at Thu Jul 15 04:39:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.31D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.28D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 04:39:41 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 04:39:41 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999783   -0.004451   -0.010316   -0.017553 Ang=  -2.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999638    0.001528    0.016533    0.021171 Ang=   3.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.05D-01
 Max alpha theta= 11.128 degrees.
 Max  beta theta= 16.103 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Thu Jul 15 04:39:59 2021, MaxMem=  4294967296 cpu:       274.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14678832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for    453.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.62D-15 for   1634    289.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    131.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.40D-09 for   1862   1610.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    131.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.37D-15 for   1741    489.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    129.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.07D-16 for   1757    132.
 E= -2747.58182717380    
 DIIS: error= 1.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58182717380     IErMin= 1 ErrMin= 1.18D-02
 ErrMax= 1.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-01 BMatP= 1.69D-01
 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.456 Goal=   None    Shift=    0.000
 Gap=   113.259 Goal=   None    Shift=    0.000
 GapD=  102.456 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.61D-03 MaxDP=3.11D-01              OVMax= 9.14D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.65D-04    CP:  1.01D+00
 E= -2747.58276793235     Delta-E=       -0.000940758548 Rises=F Damp=T
 DIIS: error= 5.88D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58276793235     IErMin= 2 ErrMin= 5.88D-03
 ErrMax= 5.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.69D-01
 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.88D-02
 Coeff-Com: -0.993D+00 0.199D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.935D+00 0.193D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.51D-03 MaxDP=1.77D-01 DE=-9.41D-04 OVMax= 3.69D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.24D-04    CP:  1.03D+00  2.11D+00
 E= -2747.58370649983     Delta-E=       -0.000938567478 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58370649983     IErMin= 3 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-04 BMatP= 4.24D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com: -0.506D+00 0.101D+01 0.496D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.504D+00 0.101D+01 0.498D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=6.75D-03 DE=-9.39D-04 OVMax= 2.02D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.49D-05    CP:  1.03D+00  2.13D+00  6.24D-01
 E= -2747.58380404032     Delta-E=       -0.000097540486 Rises=F Damp=F
 DIIS: error= 3.38D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58380404032     IErMin= 4 ErrMin= 3.38D-05
 ErrMax= 3.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 5.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D+00 0.228D+00 0.152D+00 0.735D+00
 Coeff:     -0.114D+00 0.228D+00 0.152D+00 0.735D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.22D-05 MaxDP=7.24D-03 DE=-9.75D-05 OVMax= 4.34D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.03D-05    CP:  1.03D+00  2.14D+00  7.60D-01  1.12D+00
 E= -2747.58380581955     Delta-E=       -0.000001779236 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58380581955     IErMin= 5 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 7.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-01-0.876D-01-0.221D-01 0.351D+00 0.715D+00
 Coeff:      0.438D-01-0.876D-01-0.221D-01 0.351D+00 0.715D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=3.44D-03 DE=-1.78D-06 OVMax= 3.07D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.98D-06    CP:  1.03D+00  2.15D+00  7.76D-01  1.29D+00  9.99D-01
 E= -2747.58380681732     Delta-E=       -0.000000997765 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58380681732     IErMin= 6 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-01-0.556D-01-0.206D-01 0.965D-01 0.310D+00 0.642D+00
 Coeff:      0.278D-01-0.556D-01-0.206D-01 0.965D-01 0.310D+00 0.642D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.25D-03 DE=-9.98D-07 OVMax= 2.24D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.94D-06    CP:  1.03D+00  2.15D+00  8.19D-01  1.35D+00  1.26D+00
                    CP:  1.37D+00
 E= -2747.58380727648     Delta-E=       -0.000000459157 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58380727648     IErMin= 7 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 4.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-01 0.418D-01 0.114D-01-0.155D+00-0.320D+00-0.267D-01
 Coeff-Com:  0.147D+01
 Coeff:     -0.209D-01 0.418D-01 0.114D-01-0.155D+00-0.320D+00-0.267D-01
 Coeff:      0.147D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=3.77D-03 DE=-4.59D-07 OVMax= 5.31D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  1.03D+00  2.16D+00  8.61D-01  1.50D+00  1.50D+00
                    CP:  2.65D+00  2.25D+00
 E= -2747.58380817679     Delta-E=       -0.000000900312 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58380817679     IErMin= 8 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 3.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-01 0.775D-01 0.251D-01-0.202D+00-0.517D+00-0.573D+00
 Coeff-Com:  0.105D+01 0.117D+01
 Coeff:     -0.388D-01 0.775D-01 0.251D-01-0.202D+00-0.517D+00-0.573D+00
 Coeff:      0.105D+01 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.32D-05 MaxDP=5.16D-03 DE=-9.00D-07 OVMax= 7.83D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.03D+00  2.16D+00  9.51D-01  1.67D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  1.81D+00
 E= -2747.58380921801     Delta-E=       -0.000001041221 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58380921801     IErMin= 9 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-01-0.224D-01-0.410D-02 0.143D+00 0.217D+00-0.159D+00
 Coeff-Com: -0.173D+01 0.669D+00 0.187D+01
 Coeff:      0.112D-01-0.224D-01-0.410D-02 0.143D+00 0.217D+00-0.159D+00
 Coeff:     -0.173D+01 0.669D+00 0.187D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.94D-05 MaxDP=9.22D-03 DE=-1.04D-06 OVMax= 1.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.03D+00  2.18D+00  1.07D+00  2.01D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58381029204     Delta-E=       -0.000001074027 Rises=F Damp=F
 DIIS: error= 3.75D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58381029204     IErMin=10 ErrMin= 3.75D-06
 ErrMax= 3.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-01-0.345D-01-0.100D-01 0.127D+00 0.246D+00 0.162D+00
 Coeff-Com: -0.118D+01 0.698D-02 0.715D+00 0.946D+00
 Coeff:      0.172D-01-0.345D-01-0.100D-01 0.127D+00 0.246D+00 0.162D+00
 Coeff:     -0.118D+01 0.698D-02 0.715D+00 0.946D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.34D-03 DE=-1.07D-06 OVMax= 5.91D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.44D-06    CP:  1.03D+00  2.18D+00  1.12D+00  2.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2747.58381044090     Delta-E=       -0.000000148867 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58381044090     IErMin=11 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-09 BMatP= 3.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-02-0.720D-02-0.279D-02 0.122D-01 0.293D-01 0.122D+00
 Coeff-Com: -0.528D-01-0.725D-01-0.260D+00 0.333D+00 0.895D+00
 Coeff:      0.360D-02-0.720D-02-0.279D-02 0.122D-01 0.293D-01 0.122D+00
 Coeff:     -0.528D-01-0.725D-01-0.260D+00 0.333D+00 0.895D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.14D-06 MaxDP=8.55D-04 DE=-1.49D-07 OVMax= 1.40D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.03D+00  2.18D+00  1.12D+00  2.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  1.21D+00
 E= -2747.58381045217     Delta-E=       -0.000000011268 Rises=F Damp=F
 DIIS: error= 6.64D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58381045217     IErMin=12 ErrMin= 6.64D-07
 ErrMax= 6.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 8.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-02 0.571D-02 0.159D-02-0.232D-01-0.470D-01-0.389D-02
 Coeff-Com:  0.197D+00 0.205D-01-0.202D+00-0.115D+00 0.120D+00 0.105D+01
 Coeff:     -0.286D-02 0.571D-02 0.159D-02-0.232D-01-0.470D-01-0.389D-02
 Coeff:      0.197D+00 0.205D-01-0.202D+00-0.115D+00 0.120D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=3.31D-04 DE=-1.13D-08 OVMax= 3.56D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.41D-07    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.23D+00  1.31D+00
 E= -2747.58381045342     Delta-E=       -0.000000001244 Rises=F Damp=F
 DIIS: error= 4.39D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58381045342     IErMin=13 ErrMin= 4.39D-07
 ErrMax= 4.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-02 0.302D-02 0.990D-03-0.962D-02-0.205D-01-0.169D-01
 Coeff-Com:  0.702D-01 0.233D-01-0.367D-01-0.836D-01-0.917D-01 0.395D+00
 Coeff-Com:  0.768D+00
 Coeff:     -0.151D-02 0.302D-02 0.990D-03-0.962D-02-0.205D-01-0.169D-01
 Coeff:      0.702D-01 0.233D-01-0.367D-01-0.836D-01-0.917D-01 0.395D+00
 Coeff:      0.768D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=5.25D-05 DE=-1.24D-09 OVMax= 1.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.24D+00  1.34D+00  1.34D+00
 E= -2747.58381045368     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 3.77D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58381045368     IErMin=14 ErrMin= 3.77D-07
 ErrMax= 3.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.356D-03-0.522D-04 0.224D-02 0.420D-02-0.453D-02
 Coeff-Com: -0.240D-01 0.426D-02 0.341D-01 0.185D-02-0.599D-01-0.116D+00
 Coeff-Com:  0.250D+00 0.907D+00
 Coeff:      0.178D-03-0.356D-03-0.522D-04 0.224D-02 0.420D-02-0.453D-02
 Coeff:     -0.240D-01 0.426D-02 0.341D-01 0.185D-02-0.599D-01-0.116D+00
 Coeff:      0.250D+00 0.907D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.48D-05 DE=-2.66D-10 OVMax= 1.02D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.25D-08    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.24D+00  1.36D+00  1.54D+00  1.78D+00
 E= -2747.58381045385     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58381045385     IErMin=15 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-03-0.148D-02-0.466D-03 0.507D-02 0.106D-01 0.499D-02
 Coeff-Com: -0.397D-01-0.915D-02 0.308D-01 0.378D-01 0.165D-01-0.222D+00
 Coeff-Com: -0.248D+00 0.357D+00 0.106D+01
 Coeff:      0.740D-03-0.148D-02-0.466D-03 0.507D-02 0.106D-01 0.499D-02
 Coeff:     -0.397D-01-0.915D-02 0.308D-01 0.378D-01 0.165D-01-0.222D+00
 Coeff:     -0.248D+00 0.357D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=2.15D-05 DE=-1.65D-10 OVMax= 1.22D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.24D+00  1.36D+00  1.71D+00  2.40D+00  1.93D+00
 E= -2747.58381045409     Delta-E=       -0.000000000248 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58381045409     IErMin=16 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 8.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-03 0.703D-03 0.168D-03-0.331D-02-0.649D-02 0.184D-02
 Coeff-Com:  0.334D-01-0.445D-02-0.352D-01-0.118D-01 0.508D-01 0.147D+00
 Coeff-Com: -0.188D+00-0.869D+00-0.165D+00 0.205D+01
 Coeff:     -0.352D-03 0.703D-03 0.168D-03-0.331D-02-0.649D-02 0.184D-02
 Coeff:      0.334D-01-0.445D-02-0.352D-01-0.118D-01 0.508D-01 0.147D+00
 Coeff:     -0.188D+00-0.869D+00-0.165D+00 0.205D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=3.14D-05 DE=-2.48D-10 OVMax= 2.34D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.72D-08    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.23D+00  1.37D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58381045431     Delta-E=       -0.000000000217 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58381045431     IErMin=17 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 5.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.661D-03 0.132D-02 0.415D-03-0.457D-02-0.962D-02-0.418D-02
 Coeff-Com:  0.365D-01 0.649D-02-0.269D-01-0.339D-01-0.136D-01 0.203D+00
 Coeff-Com:  0.215D+00-0.353D+00-0.966D+00 0.239D-01 0.192D+01
 Coeff:     -0.661D-03 0.132D-02 0.415D-03-0.457D-02-0.962D-02-0.418D-02
 Coeff:      0.365D-01 0.649D-02-0.269D-01-0.339D-01-0.136D-01 0.203D+00
 Coeff:      0.215D+00-0.353D+00-0.966D+00 0.239D-01 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.07D-07 MaxDP=5.19D-05 DE=-2.17D-10 OVMax= 2.98D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.22D+00  1.35D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58381045455     Delta-E=       -0.000000000234 Rises=F Damp=F
 DIIS: error= 5.92D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58381045455     IErMin=18 ErrMin= 5.92D-08
 ErrMax= 5.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-12 BMatP= 2.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.801D-04-0.160D-03-0.297D-04 0.770D-03 0.160D-02-0.878D-03
 Coeff-Com: -0.803D-02 0.540D-03 0.102D-01 0.205D-02-0.152D-01-0.320D-01
 Coeff-Com:  0.666D-01 0.233D+00-0.160D-02-0.614D+00 0.120D+00 0.124D+01
 Coeff:      0.801D-04-0.160D-03-0.297D-04 0.770D-03 0.160D-02-0.878D-03
 Coeff:     -0.803D-02 0.540D-03 0.102D-01 0.205D-02-0.152D-01-0.320D-01
 Coeff:      0.666D-01 0.233D+00-0.160D-02-0.614D+00 0.120D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.57D-05 DE=-2.34D-10 OVMax= 1.08D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.99D-08    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.22D+00  1.34D+00  2.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.42D+00
 E= -2747.58381045455     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.91D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58381045455     IErMin=19 ErrMin= 1.91D-08
 ErrMax= 1.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 4.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.333D-03-0.100D-03 0.120D-02 0.250D-02 0.750D-03
 Coeff-Com: -0.102D-01-0.107D-02 0.830D-02 0.811D-02-0.457D-03-0.542D-01
 Coeff-Com: -0.372D-01 0.131D+00 0.232D+00-0.133D+00-0.440D+00 0.266D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.167D-03-0.333D-03-0.100D-03 0.120D-02 0.250D-02 0.750D-03
 Coeff:     -0.102D-01-0.107D-02 0.830D-02 0.811D-02-0.457D-03-0.542D-01
 Coeff:     -0.372D-01 0.131D+00 0.232D+00-0.133D+00-0.440D+00 0.266D+00
 Coeff:      0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.19D-08 MaxDP=5.76D-06 DE=-9.09D-13 OVMax= 3.06D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.03D+00  2.18D+00  1.12D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.22D+00  1.34D+00  2.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.53D+00  1.31D+00
 E= -2747.58381045453     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.15D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58381045455     IErMin=20 ErrMin= 1.15D-08
 ErrMax= 1.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.234D-04-0.118D-04 0.515D-04 0.702D-04 0.402D-03
 Coeff-Com: -0.259D-03 0.892D-04-0.110D-02 0.105D-02 0.302D-02-0.270D-02
 Coeff-Com: -0.220D-01-0.268D-01 0.441D-01 0.111D+00-0.110D+00-0.223D+00
 Coeff-Com:  0.194D+00 0.103D+01
 Coeff:      0.117D-04-0.234D-04-0.118D-04 0.515D-04 0.702D-04 0.402D-03
 Coeff:     -0.259D-03 0.892D-04-0.110D-02 0.105D-02 0.302D-02-0.270D-02
 Coeff:     -0.220D-01-0.268D-01 0.441D-01 0.111D+00-0.110D+00-0.223D+00
 Coeff:      0.194D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.65D-08 MaxDP=3.34D-06 DE= 1.82D-11 OVMax= 9.30D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58381045431     Delta-E=        0.000000000216 Rises=F Damp=F
 DIIS: error= 8.47D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58381045455     IErMin=20 ErrMin= 8.47D-09
 ErrMax= 8.47D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 4.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-07-0.228D-05-0.396D-04-0.805D-04 0.176D-03 0.497D-03
 Coeff-Com:  0.935D-05-0.959D-03-0.229D-03 0.957D-03 0.556D-02-0.124D-02
 Coeff-Com: -0.253D-01-0.280D-01 0.468D-01 0.620D-01-0.109D+00-0.230D+00
 Coeff-Com:  0.248D+00 0.103D+01
 Coeff:      0.252D-07-0.228D-05-0.396D-04-0.805D-04 0.176D-03 0.497D-03
 Coeff:      0.935D-05-0.959D-03-0.229D-03 0.957D-03 0.556D-02-0.124D-02
 Coeff:     -0.253D-01-0.280D-01 0.468D-01 0.620D-01-0.109D+00-0.230D+00
 Coeff:      0.248D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.47D-06 DE= 2.16D-10 OVMax= 3.81D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00
 E= -2747.58381045429     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 6.96D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58381045455     IErMin=20 ErrMin= 6.96D-09
 ErrMax= 6.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-14 BMatP= 1.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05 0.372D-05 0.221D-04-0.114D-03-0.749D-04-0.977D-04
 Coeff-Com:  0.517D-03-0.208D-03-0.963D-03 0.877D-03 0.774D-02 0.963D-02
 Coeff-Com: -0.179D-01-0.412D-01 0.466D-01 0.812D-01-0.100D+00-0.384D+00
 Coeff-Com:  0.823D-01 0.132D+01
 Coeff:      0.147D-05 0.372D-05 0.221D-04-0.114D-03-0.749D-04-0.977D-04
 Coeff:      0.517D-03-0.208D-03-0.963D-03 0.877D-03 0.774D-02 0.963D-02
 Coeff:     -0.179D-01-0.412D-01 0.466D-01 0.812D-01-0.100D+00-0.384D+00
 Coeff:      0.823D-01 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.43D-09 MaxDP=1.05D-06 DE= 2.09D-11 OVMax= 2.70D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.01D-09    CP:  1.00D+00  1.47D+00
 E= -2747.58381045435     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 5.72D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58381045455     IErMin=20 ErrMin= 5.72D-09
 ErrMax= 5.72D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 6.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.80D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.795D-07-0.255D-04-0.477D-04 0.830D-05 0.158D-03-0.338D-04
 Coeff-Com: -0.258D-03-0.123D-02 0.903D-03 0.662D-02 0.623D-02-0.148D-01
 Coeff-Com: -0.132D-01 0.365D-01 0.569D-01-0.937D-01-0.298D+00 0.720D-01
 Coeff-Com:  0.124D+01
 Coeff:      0.795D-07-0.255D-04-0.477D-04 0.830D-05 0.158D-03-0.338D-04
 Coeff:     -0.258D-03-0.123D-02 0.903D-03 0.662D-02 0.623D-02-0.148D-01
 Coeff:     -0.132D-01 0.365D-01 0.569D-01-0.937D-01-0.298D+00 0.720D-01
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.45D-06 DE=-6.09D-11 OVMax= 2.55D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.42D-09    CP:  1.00D+00  1.10D+00  1.26D+00
 E= -2747.58381045438     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 4.71D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58381045455     IErMin=20 ErrMin= 4.71D-09
 ErrMax= 4.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 3.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.31D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.31D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.35D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.39D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.39D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.244D-04 0.113D-03-0.582D-03-0.253D-02-0.255D-02 0.703D-02
 Coeff-Com:  0.141D-01-0.175D-01-0.315D-01 0.330D-01 0.167D+00 0.117D-01
 Coeff-Com: -0.600D+00-0.320D+00 0.174D+01
 Coeff:      0.244D-04 0.113D-03-0.582D-03-0.253D-02-0.255D-02 0.703D-02
 Coeff:      0.141D-01-0.175D-01-0.315D-01 0.330D-01 0.167D+00 0.117D-01
 Coeff:     -0.600D+00-0.320D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.03D-09 MaxDP=9.16D-07 DE=-3.27D-11 OVMax= 3.33D-07

 Error on total polarization charges =  0.01478
 SCF Done:  E(UBHandHLYP) =  -2747.58381045     A.U. after   24 cycles
            NFock= 24  Conv=0.70D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739145640975D+03 PE=-9.658333105707D+03 EE= 2.595937137997D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 15 04:44:41 2021, MaxMem=  4294967296 cpu:      4197.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12176432D+03


 **** Warning!!: The largest beta MO coefficient is  0.12247924D+03

 Leave Link  801 at Thu Jul 15 04:44:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 04:44:44 2021, MaxMem=  4294967296 cpu:        40.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 04:44:44 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 04:49:49 2021, MaxMem=  4294967296 cpu:      4533.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.57D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.87D+00 5.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-03 7.14D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-05 6.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-07 4.56D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-09 4.84D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-11 5.07D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-13 3.45D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-15 3.24D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-15 3.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 05:11:03 2021, MaxMem=  4294967296 cpu:     19120.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul 15 05:11:20 2021, MaxMem=  4294967296 cpu:       239.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 05:11:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 05:15:11 2021, MaxMem=  4294967296 cpu:      3508.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.26769172D-02 5.51479076D+00-4.93304988D+00
 Polarizability= 1.69843300D+02-1.55684866D+00 1.58601985D+02
                -3.71893002D+00-4.78218127D+00 1.38395967D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000111662    0.000595686   -0.000064877
      2        6          -0.000503900   -0.000948786    0.000497874
      3        1           0.000150434    0.000354998    0.000118631
      4        1          -0.000091278   -0.000029281   -0.000262872
      5        1           0.000392111   -0.000205833    0.000766495
      6        6           0.000401593    0.001097500   -0.000639133
      7        8          -0.000840124   -0.001397345    0.000534316
      8        8          -0.000286777   -0.000384246    0.000222233
      9        1           0.000339910   -0.000204119    0.000329703
     10        7           0.000134878    0.002195223    0.000833323
     11        1           0.000282329    0.000146960   -0.000794563
     12        1           0.000355207   -0.000068456   -0.000165063
     13        1          -0.000210849   -0.000018123    0.000826995
     14        1          -0.001343386   -0.000171029   -0.000120083
     15        6           0.000325133   -0.000227658   -0.001070175
     16        1           0.000272270    0.000668541    0.000689337
     17        1           0.000349850   -0.000595334   -0.001055146
     18        6           0.000167058    0.000003649   -0.000726761
     19        1          -0.000750224   -0.000046056   -0.000464639
     20        8          -0.000720187   -0.000180972    0.000156148
     21        6           0.001259810    0.000668309    0.001185985
     22        7          -0.000834243   -0.000337029    0.000542155
     23        1           0.001338964   -0.000535602    0.001138576
     24        8          -0.000175448   -0.000049993   -0.000061759
     25        1          -0.000571847   -0.000120983    0.000467377
     26        1          -0.000168057    0.000345020    0.000740306
     27       29           0.001188741   -0.000093208   -0.002715696
     28       17          -0.000573630   -0.000461835   -0.000908688
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002715696 RMS     0.000709125
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 05:15:11 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005877761 RMS     0.001035787
 Search for a local minimum.
 Step number  21 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10358D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.02326   0.00178   0.00209   0.00279   0.00339
     Eigenvalues ---    0.00397   0.00701   0.00831   0.01272   0.01339
     Eigenvalues ---    0.01749   0.02182   0.02605   0.03045   0.03398
     Eigenvalues ---    0.03877   0.03931   0.04002   0.04247   0.04510
     Eigenvalues ---    0.04611   0.04804   0.04864   0.05016   0.05339
     Eigenvalues ---    0.05400   0.05681   0.05905   0.06276   0.06632
     Eigenvalues ---    0.07008   0.07719   0.08654   0.09383   0.11004
     Eigenvalues ---    0.11615   0.12266   0.13216   0.13296   0.15302
     Eigenvalues ---    0.15489   0.15831   0.16384   0.17162   0.17431
     Eigenvalues ---    0.17910   0.18269   0.19154   0.20536   0.21457
     Eigenvalues ---    0.22470   0.23360   0.24370   0.27507   0.27884
     Eigenvalues ---    0.31163   0.31750   0.33242   0.33921   0.35595
     Eigenvalues ---    0.35885   0.36026   0.36098   0.36141   0.36469
     Eigenvalues ---    0.36851   0.37058   0.38167   0.44142   0.47390
     Eigenvalues ---    0.48145   0.49451   0.52454   0.55799   0.56138
     Eigenvalues ---    0.86053   0.86667   2.38594
 Eigenvalue     1 is  -2.33D-02 should be greater than     0.000000 Eigenvector:
                          D26       D27       D10       D14       D11
   1                    0.51378   0.41432  -0.31840  -0.23463  -0.22224
                          D12       D16       D17       D15       D24
   1                   -0.20269   0.19992   0.19283  -0.13848  -0.12154
 RFO step:  Lambda=-2.32614997D-02 EMin=-2.32585583D-02
 I=     1 Eig=   -2.33D-02 Dot1=  1.54D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.54D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.42D-04.
 Quartic linear search produced a step of  0.12997.
 Iteration  1 RMS(Cart)=  0.23453904 RMS(Int)=  0.02111073
 Iteration  2 RMS(Cart)=  0.10887678 RMS(Int)=  0.00286567
 Iteration  3 RMS(Cart)=  0.00489689 RMS(Int)=  0.00041914
 Iteration  4 RMS(Cart)=  0.00000939 RMS(Int)=  0.00041912
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041912
 ITry= 1 IFail=0 DXMaxC= 1.57D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88699   0.00088  -0.00004   0.00544   0.00541   2.89240
    R2        2.04825   0.00005  -0.00001   0.00185   0.00183   2.05008
    R3        2.04997  -0.00019   0.00011  -0.00047  -0.00036   2.04961
    R4        2.05364  -0.00076  -0.00006  -0.00649  -0.00656   2.04708
    R5        2.85789   0.00226   0.00051   0.00879   0.00929   2.86718
    R6        2.77634  -0.00002  -0.00009   0.00231   0.00222   2.77856
    R7        2.05496  -0.00078  -0.00013   0.00054   0.00041   2.05537
    R8        2.30451   0.00189   0.00000   0.00319   0.00319   2.30770
    R9        2.45944   0.00050   0.00009   0.00077   0.00085   2.46029
   R10        3.81446  -0.00023  -0.00160  -0.02066  -0.02226   3.79220
   R11        1.81461   0.00040  -0.00006  -0.00123  -0.00129   1.81332
   R12        1.91197  -0.00027  -0.00016  -0.00025  -0.00041   1.91156
   R13        1.90713   0.00032  -0.00014  -0.00010  -0.00024   1.90689
   R14        2.05803  -0.00051  -0.00005  -0.00072  -0.00077   2.05726
   R15        2.88044   0.00017  -0.00017   0.00029   0.00012   2.88057
   R16        3.86733   0.00021  -0.00123  -0.00138  -0.00265   3.86468
   R17        2.87578  -0.00022  -0.00001  -0.00025  -0.00024   2.87554
   R18        2.78116  -0.00012   0.00008  -0.00173  -0.00174   2.77942
   R19        2.04920   0.00000  -0.00001   0.00005   0.00004   2.04924
   R20        2.05339  -0.00050  -0.00008   0.00002  -0.00005   2.05334
   R21        2.05355  -0.00040  -0.00001  -0.00030  -0.00032   2.05323
   R22        1.91258   0.00033   0.00006   0.00121   0.00138   1.91396
   R23        3.04120   0.00017   0.00009   0.00126   0.00140   3.04260
   R24        2.28847   0.00024  -0.00001  -0.00194  -0.00193   2.28655
   R25        4.27144  -0.00033  -0.01303  -0.00945  -0.02248   4.24896
   R26        2.47889  -0.00032  -0.00006   0.00156   0.00150   2.48039
   R27        1.91042  -0.00021  -0.00006  -0.00044  -0.00054   1.90988
   R28        3.85380  -0.00061   0.00017  -0.02336  -0.02319   3.83060
   R29        1.81198   0.00029  -0.00001  -0.00035  -0.00036   1.81161
   R30        4.31657   0.00115   0.00328   0.03704   0.04031   4.35688
    A1        1.93690   0.00045   0.00065  -0.01307  -0.01295   1.92396
    A2        1.90730  -0.00028  -0.00066  -0.02161  -0.02232   1.88498
    A3        1.93339   0.00057   0.00034   0.07291   0.07310   2.00649
    A4        1.88468  -0.00012  -0.00025  -0.00919  -0.00991   1.87477
    A5        1.89617  -0.00044   0.00049  -0.00653  -0.00657   1.88961
    A6        1.90449  -0.00019  -0.00060  -0.02481  -0.02511   1.87937
    A7        1.90763   0.00002   0.00189   0.06809   0.06959   1.97722
    A8        1.93526  -0.00176  -0.00080   0.03139   0.02942   1.96468
    A9        1.91515   0.00030  -0.00122  -0.06092  -0.06120   1.85394
   A10        1.86435   0.00256   0.00057  -0.00971  -0.01165   1.85270
   A11        1.90807  -0.00113  -0.00064  -0.02837  -0.02791   1.88016
   A12        1.93249   0.00005   0.00030   0.00171   0.00213   1.93462
   A13        2.11228   0.00588   0.00050   0.01865   0.01862   2.13090
   A14        2.09318  -0.00307   0.00001  -0.00454  -0.00506   2.08812
   A15        2.07656  -0.00280  -0.00039  -0.01152  -0.01243   2.06413
   A16        2.02473   0.00512   0.00009   0.03399   0.03408   2.05881
   A17        1.98370   0.00056   0.00015   0.00214   0.00228   1.98598
   A18        1.92777  -0.00036   0.00060  -0.01947  -0.01885   1.90893
   A19        1.91699  -0.00031   0.00017   0.01117   0.01137   1.92836
   A20        1.84728   0.00003   0.00050   0.00044   0.00100   1.84828
   A21        1.90784   0.00017   0.00122   0.00432   0.00550   1.91334
   A22        2.34451  -0.00028  -0.00044  -0.00032  -0.00098   2.34352
   A23        1.82213  -0.00021   0.00055   0.00484   0.00544   1.82758
   A24        1.87852  -0.00028   0.00068  -0.00156  -0.00078   1.87774
   A25        1.61400   0.00000  -0.00610  -0.00187  -0.00784   1.60616
   A26        2.00495  -0.00021  -0.00091  -0.00493  -0.00583   1.99912
   A27        1.97215   0.00019  -0.00180  -0.00179  -0.00361   1.96854
   A28        1.77216   0.00050   0.00525  -0.00442   0.00069   1.77286
   A29        1.86865   0.00030   0.00054  -0.00031   0.00009   1.86873
   A30        1.90818  -0.00006  -0.00010   0.00101   0.00090   1.90908
   A31        1.94390   0.00012   0.00082   0.00108   0.00189   1.94579
   A32        1.95114   0.00016  -0.00073  -0.00242  -0.00315   1.94799
   A33        1.86319  -0.00001  -0.00017  -0.00073  -0.00091   1.86228
   A34        1.88372   0.00005   0.00049   0.00292   0.00341   1.88713
   A35        1.91066  -0.00027  -0.00029  -0.00168  -0.00197   1.90869
   A36        1.16447  -0.00012   0.00007  -0.00035  -0.00026   1.16421
   A37        1.95893  -0.00037   0.00215  -0.00446  -0.00249   1.95644
   A38        2.11868   0.00013   0.00058  -0.00256  -0.00207   2.11660
   A39        2.08249  -0.00110  -0.00033   0.00193   0.00165   2.08414
   A40        2.08086   0.00096  -0.00022   0.00070   0.00052   2.08138
   A41        1.90878   0.00009  -0.00051   0.00032  -0.00005   1.90873
   A42        2.00153  -0.00020   0.00073  -0.00620  -0.00580   1.99574
   A43        1.78435   0.00013  -0.00098   0.01114   0.01033   1.79468
   A44        2.00444  -0.00011   0.00151  -0.00385  -0.00233   2.00211
   A45        1.98926  -0.00069  -0.00008   0.00089   0.00081   1.99007
   A46        1.55874   0.00222  -0.00576   0.06139   0.05584   1.61458
   A47        1.64887   0.00067   0.00223   0.01125   0.01547   1.66434
   A48        1.33080   0.00039   0.00286   0.00349   0.00626   1.33706
   A49        1.82819   0.00047  -0.00491  -0.06434  -0.06937   1.75882
   A50        1.63530  -0.00006   0.00127  -0.00445  -0.00193   1.63337
   A51        2.88954   0.00261  -0.00290   0.06488   0.06210   2.95164
   A52        3.22336   0.00120   0.00397   0.03911   0.04207   3.26542
    D1       -0.99758   0.00094   0.00111   0.01954   0.02163  -0.97595
    D2       -3.04833  -0.00116  -0.00027  -0.02890  -0.02994  -3.07826
    D3        1.09460  -0.00025   0.00075  -0.01051  -0.00997   1.08462
    D4       -3.07409   0.00099   0.00143   0.05254   0.05474  -3.01935
    D5        1.15835  -0.00111   0.00005   0.00409   0.00318   1.16152
    D6       -0.98191  -0.00020   0.00107   0.02249   0.02314  -0.95878
    D7        1.11027   0.00106   0.00238   0.05153   0.05511   1.16538
    D8       -0.94047  -0.00104   0.00101   0.00309   0.00354  -0.93693
    D9       -3.08074  -0.00013   0.00203   0.02148   0.02350  -3.05723
   D10       -1.76101  -0.00064  -0.00603  -0.19104  -0.19731  -1.95832
   D11        1.32819  -0.00041  -0.00379  -0.13334  -0.13711   1.19108
   D12        0.33385  -0.00124  -0.00564  -0.12161  -0.12743   0.20642
   D13       -2.86013  -0.00102  -0.00340  -0.06392  -0.06724  -2.92737
   D14        2.42565  -0.00033  -0.00531  -0.14078  -0.14606   2.27959
   D15       -0.76833  -0.00011  -0.00306  -0.08309  -0.08587  -0.85420
   D16       -2.60261   0.00035   0.00588   0.11995   0.12563  -2.47698
   D17       -0.57147  -0.00001   0.00694   0.11570   0.12241  -0.44907
   D18        1.60357  -0.00024   0.00370   0.02616   0.03011   1.63368
   D19       -2.64849  -0.00060   0.00477   0.02191   0.02689  -2.62159
   D20       -0.47244  -0.00044   0.00397   0.06521   0.06918  -0.40326
   D21        1.55869  -0.00080   0.00503   0.06096   0.06596   1.62465
   D22       -0.04307  -0.00252   0.00551   0.04172   0.04724   0.00417
   D23       -3.13276  -0.00273   0.00327  -0.01562  -0.01236   3.13807
   D24        0.09385  -0.00021  -0.00289  -0.07292  -0.07540   0.01845
   D25       -3.09906   0.00027  -0.00066  -0.01551  -0.01658  -3.11564
   D26        1.82350  -0.00198   0.01834   0.30827   0.32613   2.14963
   D27       -2.63166  -0.00133   0.01305   0.24859   0.26212  -2.36953
   D28       -1.33626   0.00050   0.00561   0.00213   0.00775  -1.32851
   D29        0.71856   0.00052   0.00582   0.00251   0.00834   0.72690
   D30        2.86222   0.00037   0.00552  -0.00065   0.00489   2.86710
   D31        1.09216   0.00025   0.00196   0.00270   0.00460   1.09676
   D32       -3.13620   0.00027   0.00217   0.00307   0.00519  -3.13101
   D33       -0.99254   0.00012   0.00187  -0.00008   0.00173  -0.99081
   D34        2.90606   0.00078   0.00463  -0.00393   0.00068   2.90674
   D35       -1.32230   0.00080   0.00484  -0.00355   0.00127  -1.32103
   D36        0.82136   0.00065   0.00454  -0.00670  -0.00218   0.81917
   D37        0.75509   0.00038   0.00617   0.00199   0.00821   0.76331
   D38        2.80992   0.00040   0.00638   0.00236   0.00880   2.81872
   D39       -1.32961   0.00025   0.00608  -0.00079   0.00535  -1.32426
   D40        0.29465  -0.00055  -0.01599   0.00502  -0.01090   0.28375
   D41       -1.80549  -0.00062  -0.01032   0.00077  -0.00966  -1.81515
   D42        2.45292  -0.00048  -0.00879   0.00697  -0.00182   2.45110
   D43        1.56456   0.00009   0.00567   0.00181   0.00760   1.57217
   D44       -1.52498   0.00019   0.00495   0.00032   0.00532  -1.51965
   D45       -2.62954   0.00004   0.00705   0.00768   0.01482  -2.61472
   D46        0.56410   0.00014   0.00633   0.00619   0.01255   0.57665
   D47       -0.91501   0.00022   0.00252   0.00200   0.00470  -0.91031
   D48        2.27863   0.00033   0.00180   0.00051   0.00242   2.28105
   D49       -0.42424   0.00037   0.00443   0.00152   0.00598  -0.41826
   D50        2.76940   0.00048   0.00372   0.00003   0.00370   2.77311
   D51        0.88790  -0.00049  -0.01137   0.00363  -0.00770   0.88019
   D52       -1.39266  -0.00025  -0.01363   0.01404   0.00050  -1.39216
   D53       -1.22021  -0.00062  -0.01226   0.00040  -0.01181  -1.23202
   D54        2.78241  -0.00038  -0.01452   0.01081  -0.00361   2.77881
   D55        2.83828  -0.00071  -0.01019   0.00831  -0.00179   2.83650
   D56        0.55773  -0.00047  -0.01244   0.01872   0.00642   0.56415
   D57        0.10069  -0.00020   0.00370  -0.01827  -0.01453   0.08616
   D58       -3.09290  -0.00036   0.00441  -0.01675  -0.01222  -3.10513
   D59       -2.88661   0.00115  -0.00375   0.06122   0.05651  -2.83010
   D60        0.17322  -0.00004  -0.00773   0.02211   0.01444   0.18766
   D61        1.74822  -0.00012  -0.00427   0.03397   0.03037   1.77859
   D62       -0.09257   0.00051   0.00243   0.01182   0.01428  -0.07829
   D63        3.09993   0.00064   0.00170   0.01046   0.01213   3.11206
   D64       -0.40962   0.00033   0.01030  -0.02081  -0.01053  -0.42015
   D65       -2.22980  -0.00018   0.01571   0.04436   0.06030  -2.16950
   D66        1.65824   0.00037   0.00878  -0.01743  -0.00880   1.64944
   D67       -0.16194  -0.00013   0.01420   0.04774   0.06203  -0.09991
   D68       -2.64269   0.00048   0.00896  -0.01178  -0.00287  -2.64555
   D69        1.82032  -0.00002   0.01437   0.05340   0.06797   1.88829
         Item               Value     Threshold  Converged?
 Maximum Force            0.005878     0.000450     NO 
 RMS     Force            0.001036     0.000300     NO 
 Maximum Displacement     1.568671     0.001800     NO 
 RMS     Displacement     0.330951     0.001200     NO 
 Predicted change in Energy=-4.904944D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 05:15:16 2021, MaxMem=  4294967296 cpu:        71.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.078195    1.888775    2.018733
      2          6           0       -4.019421    0.840787    1.419963
      3          1           0       -2.136223    1.430025    2.300066
      4          1           0       -3.535898    2.272003    2.924278
      5          1           0       -2.865523    2.733454    1.374714
      6          6           0       -3.420636    0.102710    0.237282
      7          8           0       -3.850850    0.238389   -0.897528
      8          8           0       -2.421574   -0.710771    0.424746
      9          1           0       -2.150241   -0.785586    1.342105
     10          7           0       -5.281820    1.423609    0.941839
     11          1           0       -4.202847    0.112320    2.206528
     12          1           0       -6.042852    0.789281    1.146050
     13          1           0       -5.489671    2.274879    1.442225
     14          1           0       -5.496485    4.767130   -1.149776
     15          6           0       -5.941305    4.270776   -2.010552
     16          1           0       -7.803569    5.322227   -2.162559
     17          1           0       -6.457067    6.231003   -2.790961
     18          6           0       -6.881871    5.232961   -2.726875
     19          1           0       -7.242562    2.710427   -2.243970
     20          8           0       -4.257879    2.717378   -2.676995
     21          6           0       -4.755966    3.807283   -2.844593
     22          7           0       -6.624756    3.063098   -1.523030
     23          1           0       -7.226694    3.308119   -0.749027
     24          8           0       -4.227901    4.625374   -3.724765
     25          1           0       -7.129275    4.882039   -3.724961
     26          1           0       -4.696428    5.456864   -3.815016
     27         29           0       -5.394880    1.489776   -1.175075
     28         17           0       -6.567560    0.078578   -2.571127
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530591   0.000000
     3  H    1.084855   2.160606   0.000000
     4  H    1.084605   2.131933   1.748616   0.000000
     5  H    1.083270   2.217141   1.757009   1.750283   0.000000
     6  C    2.545753   1.517246   2.768855   3.455295   2.919369
     7  O    3.438800   2.400430   3.818972   4.340620   3.515580
     8  O    3.119228   2.439448   2.860290   4.048002   3.600307
     9  H    2.910521   2.478908   2.413881   3.711087   3.591147
    10  N    2.496405   1.470351   3.426310   2.774541   2.782367
    11  H    2.110900   1.087656   2.452760   2.371543   3.057891
    12  H    3.280191   2.042536   4.123598   3.412533   3.731959
    13  H    2.509313   2.053960   3.563044   2.452289   2.664771
    14  H    4.916553   4.919496   5.859098   5.164056   4.175026
    15  C    5.486936   5.217939   6.413263   5.842399   4.825331
    16  H    7.183380   6.872957   8.196528   7.307037   6.602904
    17  H    7.307864   7.261434   8.224211   7.541278   6.518044
    18  C    6.940628   6.684390   7.890097   7.204050   6.261119
    19  H    6.015622   5.225763   6.954308   6.375137   5.679250
    20  O    4.912036   4.512595   5.561460   5.665146   4.284303
    21  C    5.490676   5.246811   6.243550   6.093072   4.746518
    22  N    5.147932   4.515267   6.117999   5.472241   4.757879
    23  H    5.185082   4.591170   6.223913   5.309302   4.884704
    24  O    6.465180   6.390209   7.133299   7.087100   5.607148
    25  H    7.639431   7.243835   8.552656   7.996064   6.985892
    26  H    7.027273   7.012239   7.756565   7.543756   6.140234
    27  Cu   3.965682   3.007872   4.764349   4.568631   3.800764
    28  Cl   6.043119   4.796120   6.722475   6.648426   6.026865
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221183   0.000000
     8  O    1.301929   2.166136   0.000000
     9  H    1.903578   2.992750   0.959566   0.000000
    10  N    2.388552   2.614515   3.606101   3.853250   0.000000
    11  H    2.118933   3.126493   2.650502   2.401385   2.117333
    12  H    2.858891   3.047058   3.985485   4.203696   1.011556
    13  H    3.232818   3.508200   4.400295   4.530813   1.009084
    14  H    5.290547   4.825063   6.476233   6.945464   3.949692
    15  C    5.364634   4.676427   6.567724   7.153969   4.154262
    16  H    7.225835   6.562750   8.488644   9.030402   5.585314
    17  H    7.479716   6.803593   8.649521   9.212140   6.198875
    18  C    6.861913   6.122037   8.071859   8.669938   5.525468
    19  H    5.250136   4.407674   6.486029   7.142394   3.955983
    20  O    4.003808   3.078565   4.974437   5.732893   3.977217
    21  C    5.000492   4.165009   6.045724   6.738894   4.505052
    22  N    4.704145   4.008090   5.975170   6.560690   3.250689
    23  H    5.072823   4.565262   6.373257   6.848477   3.192639
    24  O    6.066628   5.232692   6.996835   7.698593   5.756669
    25  H    7.231553   6.348695   8.406072   9.087790   6.095315
    26  H    6.834890   6.038146   7.822420   8.488059   6.263985
    27  Cu   2.795773   2.006746   4.030185   4.694801   2.120964
    28  Cl   4.217923   3.194837   5.175667   5.964300   3.975320
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.229016   0.000000
    13  H    2.629970   1.612679   0.000000
    14  H    5.882647   4.625216   3.595807   0.000000
    15  C    6.172419   4.700559   4.013632   1.088654   0.000000
    16  H    7.693975   5.881719   5.256893   2.580020   2.143987
    17  H    8.215516   6.729337   5.874235   2.399820   2.171990
    18  C    7.598461   5.953973   5.298100   2.150241   1.524330
    19  H    5.983057   4.077051   4.104920   2.911370   2.045102
    20  O    5.535175   4.638897   4.322163   2.840427   2.385606
    21  C    6.282716   5.166202   4.611225   2.083766   1.521670
    22  N    5.336885   3.554271   3.271459   2.077508   1.470805
    23  H    5.300197   3.367098   2.981010   2.298464   2.042150
    24  O    7.453088   6.460224   5.815038   2.874016   2.449494
    25  H    8.154555   6.454280   6.015430   3.051359   2.173503
    26  H    8.066397   6.943440   6.196196   2.866937   2.492512
    27  Cu   3.841038   2.509618   2.734160   3.279026   2.954752
    28  Cl   5.330947   3.820709   4.700274   5.014973   4.275624
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741789   0.000000
    18  C    1.084411   1.086579   0.000000
    19  H    2.672611   3.648377   2.593544   0.000000
    20  O    4.429650   4.146683   3.635379   3.015940   0.000000
    21  C    3.471038   2.961595   2.562399   2.783344   1.209989
    22  N    2.627216   3.416343   2.494726   1.012826   2.655799
    23  H    2.527348   3.647612   2.781331   1.610075   3.588858
    24  O    3.963772   2.901589   2.899742   3.866258   2.176962
    25  H    1.757707   1.773111   1.086523   2.630982   3.745518
    26  H    3.521798   2.178952   2.451600   4.061268   2.998699
    27  Cu   4.632988   5.120407   4.316324   2.458954   2.248454
    28  Cl   5.402823   6.157343   5.166305   2.736657   3.508433
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.406806   0.000000
    23  H    3.277965   1.010666   0.000000
    24  O    1.312565   3.610160   4.425261   0.000000
    25  H    2.750045   2.900274   3.367922   2.912705   0.000000
    26  H    1.914780   3.834288   4.518809   0.958665   2.501455
    27  Cu   2.926831   2.027068   2.615995   4.206510   4.584484
    28  Cl   4.154503   3.163722   3.766223   5.241969   4.971931
                   26         27         28
    26  H    0.000000
    27  Cu   4.816109   0.000000
    28  Cl   5.828752   2.305563   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.30D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.817410    2.359507   -0.533216
      2          6           0       -2.734998    0.843487   -0.727128
      3          1           0       -3.681008    2.613961    0.072063
      4          1           0       -2.958259    2.814872   -1.507471
      5          1           0       -1.941940    2.811027   -0.082489
      6          6           0       -2.706515    0.072369    0.579241
      7          8           0       -1.718102   -0.542609    0.948200
      8          8           0       -3.765057    0.049891    1.336871
      9          1           0       -4.510100    0.534685    0.975412
     10          7           0       -1.533996    0.434084   -1.470037
     11          1           0       -3.637526    0.556017   -1.261731
     12          1           0       -1.767590   -0.329518   -2.090996
     13          1           0       -1.212817    1.184481   -2.063331
     14          1           0        2.070769    1.893798   -0.780849
     15          6           0        2.477738    0.921723   -0.507694
     16          1           0        4.021449    0.704520   -1.979584
     17          1           0        4.465813    1.778771   -0.682528
     18          6           0        3.946948    0.851016   -0.907700
     19          1           0        2.139589   -0.995092   -1.135324
     20          8           0        1.201726    0.314625    1.414373
     21          6           0        2.223450    0.802712    0.987850
     22          7           0        1.657438   -0.104997   -1.168167
     23          1           0        1.569221    0.117176   -2.150155
     24          8           0        3.103484    1.288323    1.831978
     25          1           0        4.455855    0.025597   -0.417569
     26          1           0        3.895110    1.632910    1.415294
     27         29           0       -0.093722   -0.506843   -0.229570
     28         17           0        0.354918   -2.760887   -0.046192
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7209395      0.3337715      0.2932457
 Leave Link  202 at Thu Jul 15 05:15:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1557.3327483439 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2240
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.94D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.21%
 GePol: Cavity surface area                          =    300.162 Ang**2
 GePol: Cavity volume                                =    305.780 Ang**3
 Leave Link  301 at Thu Jul 15 05:15:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.25D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.55D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 05:15:18 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 05:15:18 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998451   -0.045275   -0.025627   -0.019736 Ang=  -6.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04393141499    
 Leave Link  401 at Thu Jul 15 05:15:26 2021, MaxMem=  4294967296 cpu:       107.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15052800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for    613.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.16D-15 for   1601    917.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    452.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.66D-13 for   1540   1536.
 E= -2747.39080751187    
 DIIS: error= 6.43D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.39080751187     IErMin= 1 ErrMin= 6.43D-02
 ErrMax= 6.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D+00 BMatP= 4.71D+00
 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.13D-01 MaxDP=1.42D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.87D-02    CP:  1.75D+00
 E= -2746.01004160834     Delta-E=        1.380765903528 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.45D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.39080751187     IErMin= 1 ErrMin= 6.43D-02
 ErrMax= 6.45D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D+01 BMatP= 4.71D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D+00 0.260D+00
 Coeff:      0.740D+00 0.260D+00
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.441 Goal=   None    Shift=    0.000
 RMSDP=1.58D-01 MaxDP=2.14D+01 DE= 1.38D+00 OVMax= 2.90D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.91D-02    CP:  9.68D-01  9.37D-02
 E= -2747.23706178360     Delta-E=       -1.227020175261 Rises=F Damp=F
 DIIS: error= 3.80D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.39080751187     IErMin= 3 ErrMin= 3.80D-02
 ErrMax= 3.80D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D+00 BMatP= 4.71D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-01 0.289D+00 0.620D+00
 Coeff:      0.907D-01 0.289D+00 0.620D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=2.56D-02 MaxDP=3.92D+00 DE=-1.23D+00 OVMax= 1.65D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.24D-02    CP:  8.46D-01  1.90D-01  5.04D-02
 E= -2747.56920862220     Delta-E=       -0.332146838602 Rises=F Damp=F
 DIIS: error= 4.80D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56920862220     IErMin= 4 ErrMin= 4.80D-03
 ErrMax= 4.80D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.88D-02 BMatP= 3.31D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-02 0.225D-01 0.118D+00 0.857D+00
 Coeff:      0.252D-02 0.225D-01 0.118D+00 0.857D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.29D-03 MaxDP=2.02D-01 DE=-3.32D-01 OVMax= 3.52D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.79D-03    CP:  8.43D-01  1.76D-01  5.87D-02  1.01D+00
 E= -2747.57569594769     Delta-E=       -0.006487325490 Rises=F Damp=F
 DIIS: error= 1.82D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57569594769     IErMin= 5 ErrMin= 1.82D-03
 ErrMax= 1.82D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-02 BMatP= 5.88D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.981D-03-0.120D-01 0.278D-01 0.395D+00 0.591D+00
 Coeff:     -0.981D-03-0.120D-01 0.278D-01 0.395D+00 0.591D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=8.32D-04 MaxDP=1.00D-01 DE=-6.49D-03 OVMax= 1.58D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.04D-04    CP:  8.47D-01  1.78D-01  5.89D-02  1.02D+00  9.01D-01
 E= -2747.57977225230     Delta-E=       -0.004076304612 Rises=F Damp=F
 DIIS: error= 9.54D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57977225230     IErMin= 6 ErrMin= 9.54D-04
 ErrMax= 9.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-03 BMatP= 2.14D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.477D-03-0.743D-02 0.153D-01 0.638D-01 0.217D+00 0.712D+00
 Coeff:     -0.477D-03-0.743D-02 0.153D-01 0.638D-01 0.217D+00 0.712D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=9.67D-04 MaxDP=1.37D-01 DE=-4.08D-03 OVMax= 7.31D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.53D-04    CP:  8.46D-01  1.71D-01  7.96D-02  9.90D-01  8.69D-01
                    CP:  1.18D+00
 E= -2747.58041693560     Delta-E=       -0.000644683295 Rises=F Damp=F
 DIIS: error= 4.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58041693560     IErMin= 7 ErrMin= 4.35D-04
 ErrMax= 4.35D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-04 BMatP= 3.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.570D-03 0.404D-02-0.101D+00-0.957D-01 0.216D+00
 Coeff-Com:  0.977D+00
 Coeff:      0.133D-03-0.570D-03 0.404D-02-0.101D+00-0.957D-01 0.216D+00
 Coeff:      0.977D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.35D-04 MaxDP=1.39D-01 DE=-6.45D-04 OVMax= 9.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  8.43D-01  1.66D-01  1.02D-01  9.65D-01  8.20D-01
                    CP:  1.44D+00  1.67D+00
 E= -2747.58066608021     Delta-E=       -0.000249144615 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58066608021     IErMin= 8 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.47D-05 BMatP= 7.00D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-04 0.647D-03-0.919D-03-0.299D-01-0.502D-01-0.774D-01
 Coeff-Com:  0.286D+00 0.872D+00
 Coeff:      0.851D-04 0.647D-03-0.919D-03-0.299D-01-0.502D-01-0.774D-01
 Coeff:      0.286D+00 0.872D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=2.99D-02 DE=-2.49D-04 OVMax= 4.31D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.73D-05    CP:  8.41D-01  1.65D-01  1.04D-01  9.62D-01  8.15D-01
                    CP:  1.48D+00  1.83D+00  1.29D+00
 E= -2747.58070598433     Delta-E=       -0.000039904120 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58070598433     IErMin= 9 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 5.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-04 0.351D-03-0.698D-03 0.341D-02-0.359D-02-0.662D-01
 Coeff-Com: -0.295D-01 0.364D+00 0.732D+00
 Coeff:      0.335D-04 0.351D-03-0.698D-03 0.341D-02-0.359D-02-0.662D-01
 Coeff:     -0.295D-01 0.364D+00 0.732D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.67D-05 MaxDP=1.59D-02 DE=-3.99D-05 OVMax= 1.89D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  8.40D-01  1.65D-01  1.05D-01  9.62D-01  8.09D-01
                    CP:  1.48D+00  1.87D+00  1.46D+00  1.51D+00
 E= -2747.58071993062     Delta-E=       -0.000013946293 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58071993062     IErMin=10 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.73D-06 BMatP= 1.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.953D-05-0.960D-04 0.516D-03 0.468D-02 0.966D-02 0.112D-01
 Coeff-Com: -0.606D-01-0.179D+00 0.214D-01 0.119D+01
 Coeff:     -0.953D-05-0.960D-04 0.516D-03 0.468D-02 0.966D-02 0.112D-01
 Coeff:     -0.606D-01-0.179D+00 0.214D-01 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.77D-05 MaxDP=1.58D-02 DE=-1.39D-05 OVMax= 2.49D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  8.39D-01  1.65D-01  1.07D-01  9.61D-01  8.02D-01
                    CP:  1.47D+00  1.90D+00  1.66D+00  2.11D+00  1.80D+00
 E= -2747.58073333208     Delta-E=       -0.000013401455 Rises=F Damp=F
 DIIS: error= 8.84D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58073333208     IErMin=11 ErrMin= 8.84D-05
 ErrMax= 8.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-06 BMatP= 6.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-04-0.141D-03 0.339D-03-0.775D-03 0.186D-02 0.218D-01
 Coeff-Com:  0.827D-02-0.112D+00-0.239D+00-0.528D-01 0.137D+01
 Coeff:     -0.203D-04-0.141D-03 0.339D-03-0.775D-03 0.186D-02 0.218D-01
 Coeff:      0.827D-02-0.112D+00-0.239D+00-0.528D-01 0.137D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.29D-02 DE=-1.34D-05 OVMax= 2.94D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  8.39D-01  1.66D-01  1.07D-01  9.61D-01  7.99D-01
                    CP:  1.47D+00  1.91D+00  1.85D+00  2.63D+00  2.83D+00
                    CP:  2.30D+00
 E= -2747.58074612663     Delta-E=       -0.000012794554 Rises=F Damp=F
 DIIS: error= 7.33D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58074612663     IErMin=12 ErrMin= 7.33D-05
 ErrMax= 7.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-06 BMatP= 4.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-05 0.133D-03-0.791D-03-0.554D-02-0.125D-01-0.164D-01
 Coeff-Com:  0.828D-01 0.252D+00-0.386D-02-0.159D+01-0.373D-01 0.233D+01
 Coeff:      0.389D-05 0.133D-03-0.791D-03-0.554D-02-0.125D-01-0.164D-01
 Coeff:      0.828D-01 0.252D+00-0.386D-02-0.159D+01-0.373D-01 0.233D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.23D-04 MaxDP=2.84D-02 DE=-1.28D-05 OVMax= 6.89D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  8.38D-01  1.67D-01  1.08D-01  9.62D-01  7.95D-01
                    CP:  1.48D+00  1.92D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58076658929     Delta-E=       -0.000020462659 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58076658929     IErMin=13 ErrMin= 3.93D-05
 ErrMax= 3.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 2.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04 0.134D-03-0.595D-03-0.156D-02-0.539D-02-0.177D-01
 Coeff-Com:  0.302D-01 0.148D+00 0.136D+00-0.560D+00-0.833D+00 0.890D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.114D-04 0.134D-03-0.595D-03-0.156D-02-0.539D-02-0.177D-01
 Coeff:      0.302D-01 0.148D+00 0.136D+00-0.560D+00-0.833D+00 0.890D+00
 Coeff:      0.121D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=2.11D-02 DE=-2.05D-05 OVMax= 5.09D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.87D-05    CP:  8.37D-01  1.68D-01  1.08D-01  9.63D-01  7.95D-01
                    CP:  1.50D+00  1.94D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.91D+00
 E= -2747.58077384046     Delta-E=       -0.000007251164 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58077384046     IErMin=14 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05 0.288D-04-0.181D-04 0.118D-02 0.183D-02-0.376D-02
 Coeff-Com: -0.145D-01-0.191D-01 0.764D-01 0.304D+00-0.432D+00-0.418D+00
 Coeff-Com:  0.656D+00 0.848D+00
 Coeff:      0.594D-05 0.288D-04-0.181D-04 0.118D-02 0.183D-02-0.376D-02
 Coeff:     -0.145D-01-0.191D-01 0.764D-01 0.304D+00-0.432D+00-0.418D+00
 Coeff:      0.656D+00 0.848D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.64D-05 MaxDP=1.02D-02 DE=-7.25D-06 OVMax= 2.29D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.93D-06    CP:  8.36D-01  1.69D-01  1.08D-01  9.64D-01  7.96D-01
                    CP:  1.51D+00  1.96D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  1.59D+00
 E= -2747.58077505681     Delta-E=       -0.000001216358 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58077505681     IErMin=15 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.47D-08 BMatP= 4.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-06-0.219D-04 0.202D-03 0.602D-03 0.183D-02 0.325D-02
 Coeff-Com: -0.121D-01-0.433D-01-0.151D-01 0.224D+00 0.105D+00-0.351D+00
 Coeff-Com: -0.139D+00 0.242D+00 0.984D+00
 Coeff:     -0.643D-06-0.219D-04 0.202D-03 0.602D-03 0.183D-02 0.325D-02
 Coeff:     -0.121D-01-0.433D-01-0.151D-01 0.224D+00 0.105D+00-0.351D+00
 Coeff:     -0.139D+00 0.242D+00 0.984D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=3.53D-03 DE=-1.22D-06 OVMax= 7.57D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.97D-06    CP:  8.36D-01  1.69D-01  1.08D-01  9.64D-01  7.98D-01
                    CP:  1.52D+00  1.96D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.86D+00  1.68D+00
 E= -2747.58077517647     Delta-E=       -0.000000119652 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58077517647     IErMin=16 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 7.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-06-0.791D-05 0.562D-04 0.767D-06 0.201D-03 0.840D-03
 Coeff-Com: -0.147D-02-0.563D-02-0.933D-02 0.159D-01 0.644D-01-0.338D-01
 Coeff-Com: -0.995D-01-0.361D-01 0.224D+00 0.881D+00
 Coeff:     -0.708D-06-0.791D-05 0.562D-04 0.767D-06 0.201D-03 0.840D-03
 Coeff:     -0.147D-02-0.563D-02-0.933D-02 0.159D-01 0.644D-01-0.338D-01
 Coeff:     -0.995D-01-0.361D-01 0.224D+00 0.881D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=5.12D-04 DE=-1.20D-07 OVMax= 1.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.47D-07    CP:  8.36D-01  1.69D-01  1.08D-01  9.64D-01  7.98D-01
                    CP:  1.53D+00  1.97D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00  1.90D+00  1.81D+00
                    CP:  1.21D+00
 E= -2747.58077518547     Delta-E=       -0.000000009000 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58077518547     IErMin=17 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-06 0.137D-05-0.246D-04-0.115D-03-0.301D-03-0.341D-03
 Coeff-Com:  0.215D-02 0.758D-02 0.268D-03-0.431D-01-0.281D-02 0.651D-01
 Coeff-Com: -0.777D-03-0.645D-01-0.149D+00 0.324D+00 0.862D+00
 Coeff:     -0.167D-06 0.137D-05-0.246D-04-0.115D-03-0.301D-03-0.341D-03
 Coeff:      0.215D-02 0.758D-02 0.268D-03-0.431D-01-0.281D-02 0.651D-01
 Coeff:     -0.777D-03-0.645D-01-0.149D+00 0.324D+00 0.862D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.42D-04 DE=-9.00D-09 OVMax= 4.78D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  8.36D-01  1.69D-01  1.08D-01  9.64D-01  7.98D-01
                    CP:  1.53D+00  1.97D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00  1.91D+00  1.83D+00
                    CP:  1.29D+00  1.57D+00
 E= -2747.58077518957     Delta-E=       -0.000000004103 Rises=F Damp=F
 DIIS: error= 9.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58077518957     IErMin=18 ErrMin= 9.28D-07
 ErrMax= 9.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-09 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-07 0.102D-05-0.118D-04 0.200D-04 0.260D-05-0.633D-04
 Coeff-Com:  0.138D-03 0.145D-03 0.147D-02 0.172D-02-0.107D-01-0.782D-03
 Coeff-Com:  0.184D-01 0.126D-01-0.313D-01-0.223D+00-0.953D-01 0.133D+01
 Coeff:      0.128D-07 0.102D-05-0.118D-04 0.200D-04 0.260D-05-0.633D-04
 Coeff:      0.138D-03 0.145D-03 0.147D-02 0.172D-02-0.107D-01-0.782D-03
 Coeff:      0.184D-01 0.126D-01-0.313D-01-0.223D+00-0.953D-01 0.133D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.24D-04 DE=-4.10D-09 OVMax= 3.35D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.95D-07    CP:  8.36D-01  1.69D-01  1.08D-01  9.64D-01  7.98D-01
                    CP:  1.53D+00  1.97D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.48D+00  1.91D+00  1.78D+00
                    CP:  1.30D+00  2.15D+00  2.02D+00
 E= -2747.58077519322     Delta-E=       -0.000000003648 Rises=F Damp=F
 DIIS: error= 7.82D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58077519322     IErMin=19 ErrMin= 7.82D-07
 ErrMax= 7.82D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-09 BMatP= 1.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-07-0.632D-06 0.122D-04 0.314D-04 0.103D-03 0.823D-04
 Coeff-Com: -0.875D-03-0.276D-02-0.356D-03 0.155D-01 0.379D-02-0.245D-01
 Coeff-Com: -0.358D-02 0.214D-01 0.647D-01-0.808D-01-0.347D+00-0.230D+00
 Coeff-Com:  0.158D+01
 Coeff:      0.922D-07-0.632D-06 0.122D-04 0.314D-04 0.103D-03 0.823D-04
 Coeff:     -0.875D-03-0.276D-02-0.356D-03 0.155D-01 0.379D-02-0.245D-01
 Coeff:     -0.358D-02 0.214D-01 0.647D-01-0.808D-01-0.347D+00-0.230D+00
 Coeff:      0.158D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.69D-04 DE=-3.65D-09 OVMax= 4.36D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.23D-07    CP:  8.36D-01  1.69D-01  1.08D-01  9.64D-01  7.98D-01
                    CP:  1.53D+00  1.97D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.48D+00  1.90D+00  1.73D+00
                    CP:  1.29D+00  2.74D+00  3.00D+00  2.24D+00
 E= -2747.58077519697     Delta-E=       -0.000000003752 Rises=F Damp=F
 DIIS: error= 6.23D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077519697     IErMin=20 ErrMin= 6.23D-07
 ErrMax= 6.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.598D-07-0.111D-05 0.154D-04-0.205D-04 0.700D-05 0.162D-04
 Coeff-Com: -0.211D-03 0.154D-04-0.962D-03-0.119D-02 0.938D-02-0.963D-03
 Coeff-Com: -0.165D-01-0.106D-01 0.340D-01 0.236D+00 0.492D-01-0.146D+01
 Coeff-Com:  0.159D+00 0.200D+01
 Coeff:      0.598D-07-0.111D-05 0.154D-04-0.205D-04 0.700D-05 0.162D-04
 Coeff:     -0.211D-03 0.154D-04-0.962D-03-0.119D-02 0.938D-02-0.963D-03
 Coeff:     -0.165D-01-0.106D-01 0.340D-01 0.236D+00 0.492D-01-0.146D+01
 Coeff:      0.159D+00 0.200D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.69D-04 DE=-3.75D-09 OVMax= 7.82D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58077520106     Delta-E=       -0.000000004095 Rises=F Damp=F
 DIIS: error= 3.41D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077520106     IErMin=20 ErrMin= 3.41D-07
 ErrMax= 3.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-10 BMatP= 6.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-07-0.484D-05-0.805D-05-0.316D-04-0.618D-04 0.438D-03
 Coeff-Com:  0.159D-02 0.590D-03-0.767D-02-0.275D-02 0.119D-01 0.198D-02
 Coeff-Com: -0.106D-01-0.337D-01 0.703D-01 0.194D+00 0.271D-01-0.977D+00
 Coeff-Com:  0.169D+00 0.156D+01
 Coeff:     -0.658D-07-0.484D-05-0.805D-05-0.316D-04-0.618D-04 0.438D-03
 Coeff:      0.159D-02 0.590D-03-0.767D-02-0.275D-02 0.119D-01 0.198D-02
 Coeff:     -0.106D-01-0.337D-01 0.703D-01 0.194D+00 0.271D-01-0.977D+00
 Coeff:      0.169D+00 0.156D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.99D-04 DE=-4.09D-09 OVMax= 6.42D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.00D+00
 E= -2747.58077520264     Delta-E=       -0.000000001573 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077520264     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-07 0.684D-05 0.157D-04 0.551D-04-0.920D-05-0.394D-03
 Coeff-Com: -0.183D-03 0.157D-02 0.174D-03-0.177D-02 0.414D-03 0.149D-02
 Coeff-Com: -0.206D-02-0.239D-01 0.689D-02 0.238D+00-0.187D+00-0.330D+00
 Coeff-Com:  0.300D+00 0.996D+00
 Coeff:     -0.491D-07 0.684D-05 0.157D-04 0.551D-04-0.920D-05-0.394D-03
 Coeff:     -0.183D-03 0.157D-02 0.174D-03-0.177D-02 0.414D-03 0.149D-02
 Coeff:     -0.206D-02-0.239D-01 0.689D-02 0.238D+00-0.187D+00-0.330D+00
 Coeff:      0.300D+00 0.996D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=7.86D-05 DE=-1.57D-09 OVMax= 1.64D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00  1.26D+00
 E= -2747.58077520280     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 6.01D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077520280     IErMin=20 ErrMin= 6.01D-08
 ErrMax= 6.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-11 BMatP= 4.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-05 0.629D-05 0.240D-04-0.927D-04-0.439D-03-0.173D-03
 Coeff-Com:  0.203D-02 0.365D-03-0.294D-02 0.303D-03 0.334D-02 0.629D-02
 Coeff-Com: -0.343D-01-0.524D-01 0.115D+00 0.220D+00-0.204D+00-0.387D+00
 Coeff-Com:  0.401D+00 0.933D+00
 Coeff:      0.232D-05 0.629D-05 0.240D-04-0.927D-04-0.439D-03-0.173D-03
 Coeff:      0.203D-02 0.365D-03-0.294D-02 0.303D-03 0.334D-02 0.629D-02
 Coeff:     -0.343D-01-0.524D-01 0.115D+00 0.220D+00-0.204D+00-0.387D+00
 Coeff:      0.401D+00 0.933D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=3.54D-05 DE=-1.64D-10 OVMax= 6.69D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  1.00D+00  1.37D+00  1.62D+00
 E= -2747.58077520284     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 3.16D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077520284     IErMin=20 ErrMin= 3.16D-08
 ErrMax= 3.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-05-0.135D-04-0.761D-05 0.114D-03 0.521D-04-0.387D-03
 Coeff-Com: -0.905D-04 0.492D-03-0.632D-04-0.563D-03-0.725D-04 0.844D-02
 Coeff-Com:  0.289D-02-0.659D-01 0.307D-01 0.952D-01-0.536D-01-0.273D+00
 Coeff-Com: -0.495D-01 0.131D+01
 Coeff:     -0.266D-05-0.135D-04-0.761D-05 0.114D-03 0.521D-04-0.387D-03
 Coeff:     -0.905D-04 0.492D-03-0.632D-04-0.563D-03-0.725D-04 0.844D-02
 Coeff:      0.289D-02-0.659D-01 0.307D-01 0.952D-01-0.536D-01-0.273D+00
 Coeff:     -0.495D-01 0.131D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.54D-08 MaxDP=1.04D-05 DE=-3.91D-11 OVMax= 2.31D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  1.00D+00  1.41D+00  1.65D+00  1.33D+00
 E= -2747.58077520283     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58077520284     IErMin=20 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-12 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.958D-05 0.930D-05 0.114D-03 0.925D-04-0.411D-03-0.253D-03
 Coeff-Com:  0.617D-03 0.115D-03-0.757D-03-0.166D-02 0.952D-02 0.130D-01
 Coeff-Com: -0.402D-01-0.518D-01 0.742D-01 0.924D-01-0.190D+00-0.267D+00
 Coeff-Com:  0.396D+00 0.967D+00
 Coeff:     -0.958D-05 0.930D-05 0.114D-03 0.925D-04-0.411D-03-0.253D-03
 Coeff:      0.617D-03 0.115D-03-0.757D-03-0.166D-02 0.952D-02 0.130D-01
 Coeff:     -0.402D-01-0.518D-01 0.742D-01 0.924D-01-0.190D+00-0.267D+00
 Coeff:      0.396D+00 0.967D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.50D-08 MaxDP=5.75D-06 DE= 1.18D-11 OVMax= 8.49D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.00D+00  1.42D+00  1.60D+00  1.05D+00  1.10D+00
 E= -2747.58077520288     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 9.72D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077520288     IErMin=20 ErrMin= 9.72D-09
 ErrMax= 9.72D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-13 BMatP= 1.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04 0.296D-04 0.463D-05-0.209D-03 0.208D-04 0.301D-03
 Coeff-Com: -0.447D-04-0.352D-03-0.789D-03 0.180D-02 0.482D-02 0.281D-02
 Coeff-Com: -0.259D-01 0.180D-02 0.400D-01 0.339D-02-0.614D-01-0.170D+00
 Coeff-Com:  0.249D+00 0.955D+00
 Coeff:      0.118D-04 0.296D-04 0.463D-05-0.209D-03 0.208D-04 0.301D-03
 Coeff:     -0.447D-04-0.352D-03-0.789D-03 0.180D-02 0.482D-02 0.281D-02
 Coeff:     -0.259D-01 0.180D-02 0.400D-01 0.339D-02-0.614D-01-0.170D+00
 Coeff:      0.249D+00 0.955D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=3.82D-06 DE=-5.28D-11 OVMax= 4.93D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.38D-09    CP:  1.00D+00  1.43D+00  1.54D+00  9.45D-01  1.06D+00
                    CP:  1.42D+00
 E= -2747.58077520289     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 8.25D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58077520289     IErMin=20 ErrMin= 8.25D-09
 ErrMax= 8.25D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-13 BMatP= 3.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.518D-05 0.821D-05 0.554D-04-0.346D-05-0.928D-04-0.284D-05
 Coeff-Com:  0.897D-04 0.201D-03-0.679D-03-0.874D-03 0.496D-02-0.132D-02
 Coeff-Com: -0.781D-02 0.239D-02 0.287D-01 0.159D-01-0.132D+00-0.732D-01
 Coeff-Com:  0.330D+00 0.834D+00
 Coeff:     -0.518D-05 0.821D-05 0.554D-04-0.346D-05-0.928D-04-0.284D-05
 Coeff:      0.897D-04 0.201D-03-0.679D-03-0.874D-03 0.496D-02-0.132D-02
 Coeff:     -0.781D-02 0.239D-02 0.287D-01 0.159D-01-0.132D+00-0.732D-01
 Coeff:      0.330D+00 0.834D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.35D-09 MaxDP=1.02D-06 DE=-7.28D-12 OVMax= 3.80D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.78D-09    CP:  1.00D+00  1.43D+00  1.51D+00  9.31D-01  1.07D+00
                    CP:  1.55D+00  1.39D+00
 E= -2747.58077520282     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 7.61D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58077520289     IErMin=20 ErrMin= 7.61D-09
 ErrMax= 7.61D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-13 BMatP= 1.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04-0.473D-04 0.309D-04 0.651D-04 0.846D-06-0.393D-04
 Coeff-Com: -0.674D-04-0.210D-03-0.637D-03-0.765D-03 0.844D-02-0.436D-03
 Coeff-Com: -0.170D-01-0.645D-02 0.309D-01 0.114D+00-0.129D+00-0.550D+00
 Coeff-Com: -0.259D+00 0.181D+01
 Coeff:     -0.193D-04-0.473D-04 0.309D-04 0.651D-04 0.846D-06-0.393D-04
 Coeff:     -0.674D-04-0.210D-03-0.637D-03-0.765D-03 0.844D-02-0.436D-03
 Coeff:     -0.170D-01-0.645D-02 0.309D-01 0.114D+00-0.129D+00-0.550D+00
 Coeff:     -0.259D+00 0.181D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.80D-09 MaxDP=1.37D-06 DE= 6.55D-11 OVMax= 7.43D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.78D-09    CP:  1.00D+00  1.43D+00  1.50D+00  9.38D-01  1.11D+00
                    CP:  1.67D+00  1.90D+00  1.53D+00
 E= -2747.58077520287     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 5.90D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58077520289     IErMin=20 ErrMin= 5.90D-09
 ErrMax= 5.90D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.70D-14 BMatP= 1.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-05-0.405D-04-0.296D-05 0.874D-04 0.312D-04-0.125D-03
 Coeff-Com: -0.472D-04 0.675D-04-0.228D-02 0.401D-03 0.594D-02-0.335D-03
 Coeff-Com: -0.254D-01-0.154D-01 0.115D+00 0.676D-01-0.330D+00-0.804D+00
 Coeff-Com:  0.200D+00 0.179D+01
 Coeff:      0.424D-05-0.405D-04-0.296D-05 0.874D-04 0.312D-04-0.125D-03
 Coeff:     -0.472D-04 0.675D-04-0.228D-02 0.401D-03 0.594D-02-0.335D-03
 Coeff:     -0.254D-01-0.154D-01 0.115D+00 0.676D-01-0.330D+00-0.804D+00
 Coeff:      0.200D+00 0.179D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.66D-06 DE=-4.37D-11 OVMax= 1.10D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.77D-09    CP:  1.00D+00  1.44D+00  1.51D+00  9.44D-01  1.12D+00
                    CP:  1.90D+00  2.47D+00  2.32D+00  2.26D+00
 E= -2747.58077520282     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 3.76D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58077520289     IErMin=20 ErrMin= 3.76D-09
 ErrMax= 3.76D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-14 BMatP= 8.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.60D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.11D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.18D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.29D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.37D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.406D-03 0.643D-03-0.231D-02-0.406D-02 0.563D-02 0.781D-02
 Coeff-Com: -0.162D-01-0.270D-01 0.201D-01 0.123D+00 0.112D+00-0.367D+00
 Coeff-Com: -0.101D+01 0.899D+00 0.126D+01
 Coeff:      0.406D-03 0.643D-03-0.231D-02-0.406D-02 0.563D-02 0.781D-02
 Coeff:     -0.162D-01-0.270D-01 0.201D-01 0.123D+00 0.112D+00-0.367D+00
 Coeff:     -0.101D+01 0.899D+00 0.126D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.50D-06 DE= 4.55D-11 OVMax= 1.13D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.25D-09    CP:  1.00D+00  1.44D+00  1.53D+00  9.61D-01  1.13D+00
                    CP:  2.10D+00  2.90D+00  2.69D+00  3.00D+00  2.06D+00
 E= -2747.58077520285     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.52D-09 at cycle  31 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58077520289     IErMin=16 ErrMin= 1.52D-09
 ErrMax= 1.52D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-14 BMatP= 4.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.02D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.982D-04-0.178D-02 0.121D-02 0.195D-02-0.320D-03-0.129D-02
 Coeff-Com: -0.426D-02-0.219D-01 0.303D-01 0.137D+00 0.731D-01-0.371D+00
 Coeff-Com: -0.277D+00 0.478D+00 0.955D+00
 Coeff:     -0.982D-04-0.178D-02 0.121D-02 0.195D-02-0.320D-03-0.129D-02
 Coeff:     -0.426D-02-0.219D-01 0.303D-01 0.137D+00 0.731D-01-0.371D+00
 Coeff:     -0.277D+00 0.478D+00 0.955D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.95D-09 MaxDP=5.70D-07 DE=-2.91D-11 OVMax= 4.43D-07

 Error on total polarization charges =  0.01482
 SCF Done:  E(UBHandHLYP) =  -2747.58077520     A.U. after   31 cycles
            NFock= 31  Conv=0.49D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739098697024D+03 PE=-9.621684665474D+03 EE= 2.577672444903D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 15 05:21:02 2021, MaxMem=  4294967296 cpu:      5054.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16246851D+03


 **** Warning!!: The largest beta MO coefficient is  0.16120973D+03

 Leave Link  801 at Thu Jul 15 05:21:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 05:21:04 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 05:21:05 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 05:26:02 2021, MaxMem=  4294967296 cpu:      4424.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.48D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.43D+00 6.71D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-03 5.70D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-05 5.00D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-07 4.68D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.13D-09 4.65D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-11 4.50D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.56D-13 2.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-15 2.98D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.45 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 05:46:26 2021, MaxMem=  4294967296 cpu:     18358.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul 15 05:46:46 2021, MaxMem=  4294967296 cpu:       292.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 05:46:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 05:50:30 2021, MaxMem=  4294967296 cpu:      3370.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.50397040D-01 5.78450975D+00-4.41029040D+00
 Polarizability= 1.73987491D+02-1.10501733D+00 1.54912517D+02
                -3.09056959D+00-4.41789720D+00 1.40448608D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000787078   -0.000700445    0.002446812
      2        6          -0.000308183    0.002581301   -0.003153450
      3        1           0.000201495    0.000647303    0.000471173
      4        1           0.000058290   -0.000479181    0.000668721
      5        1          -0.002044587   -0.002171082   -0.005840058
      6        6           0.001298381    0.000927864   -0.000141686
      7        8          -0.000173029    0.001936263    0.001591559
      8        8           0.000681744    0.000593519   -0.000074602
      9        1           0.000634162   -0.000782705    0.000641346
     10        7          -0.001706097   -0.000548399    0.000205689
     11        1          -0.002457470   -0.001624453   -0.002075673
     12        1          -0.000508332    0.001084138    0.001858887
     13        1           0.000564758    0.000766398   -0.000968073
     14        1          -0.000916356   -0.000350754    0.000342796
     15        6          -0.000051837    0.000525845   -0.001677878
     16        1           0.000364962    0.000614605    0.000399857
     17        1           0.000373878   -0.000488197   -0.000837659
     18        6           0.000190318    0.000372892   -0.000369241
     19        1          -0.000266123   -0.000600578    0.000105703
     20        8           0.000004440   -0.003274021    0.002094768
     21        6           0.001227519    0.003224990    0.001052927
     22        7          -0.000656971   -0.000966977    0.000173633
     23        1           0.001357298   -0.000095523    0.001043837
     24        8          -0.000309850   -0.001103676    0.000997539
     25        1          -0.000824906    0.000130661    0.000449591
     26        1          -0.000434052    0.000295306    0.000484293
     27       29           0.003977198    0.001176745    0.001250489
     28       17          -0.001063726   -0.001691840   -0.001141302
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005840058 RMS     0.001419191
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 05:50:30 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.018639244 RMS     0.002574004
 Search for a local minimum.
 Step number  22 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25740D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0
 ITU=  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.82908.
 Iteration  1 RMS(Cart)=  0.21085419 RMS(Int)=  0.01471944
 Iteration  2 RMS(Cart)=  0.06829013 RMS(Int)=  0.00102456
 Iteration  3 RMS(Cart)=  0.00164485 RMS(Int)=  0.00005932
 Iteration  4 RMS(Cart)=  0.00000152 RMS(Int)=  0.00005931
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005931
 ITry= 1 IFail=0 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89240  -0.00332  -0.00448   0.00000  -0.00448   2.88791
    R2        2.05008   0.00003  -0.00152   0.00000  -0.00152   2.04856
    R3        2.04961   0.00036   0.00030   0.00000   0.00030   2.04990
    R4        2.04708   0.00139   0.00544   0.00000   0.00544   2.05252
    R5        2.86718  -0.00305  -0.00771   0.00000  -0.00771   2.85947
    R6        2.77856   0.00157  -0.00184   0.00000  -0.00184   2.77672
    R7        2.05537   0.00000  -0.00034   0.00000  -0.00034   2.05503
    R8        2.30770  -0.00654  -0.00264   0.00000  -0.00264   2.30506
    R9        2.46029   0.00121  -0.00071   0.00000  -0.00071   2.45958
   R10        3.79220  -0.00428   0.01845   0.00000   0.01845   3.81065
   R11        1.81332   0.00085   0.00107   0.00000   0.00107   1.81439
   R12        1.91156   0.00007   0.00034   0.00000   0.00034   1.91190
   R13        1.90689   0.00006   0.00020   0.00000   0.00020   1.90709
   R14        2.05726  -0.00027   0.00064   0.00000   0.00064   2.05790
   R15        2.88057   0.00050  -0.00010   0.00000  -0.00010   2.88047
   R16        3.86468   0.00063   0.00220   0.00000   0.00220   3.86688
   R17        2.87554  -0.00026   0.00020   0.00000   0.00020   2.87574
   R18        2.77942   0.00014   0.00145   0.00000   0.00145   2.78087
   R19        2.04924  -0.00005  -0.00004   0.00000  -0.00004   2.04920
   R20        2.05334  -0.00025   0.00005   0.00000   0.00005   2.05338
   R21        2.05323  -0.00027   0.00026   0.00000   0.00026   2.05349
   R22        1.91396  -0.00018  -0.00115   0.00000  -0.00115   1.91282
   R23        3.04260   0.00015  -0.00116   0.00000  -0.00116   3.04144
   R24        2.28655   0.00205   0.00160   0.00000   0.00160   2.28814
   R25        4.24896  -0.00278   0.01863   0.00000   0.01864   4.26760
   R26        2.48039  -0.00180  -0.00124   0.00000  -0.00124   2.47915
   R27        1.90988   0.00002   0.00045   0.00000   0.00045   1.91033
   R28        3.83060  -0.00106   0.01923   0.00000   0.01923   3.84983
   R29        1.81161   0.00041   0.00030   0.00000   0.00030   1.81191
   R30        4.35688   0.00227  -0.03342   0.00000  -0.03342   4.32346
    A1        1.92396   0.00275   0.01073   0.00000   0.01081   1.93476
    A2        1.88498   0.00152   0.01851   0.00000   0.01852   1.90350
    A3        2.00649  -0.00935  -0.06061   0.00000  -0.06059   1.94590
    A4        1.87477  -0.00079   0.00821   0.00000   0.00828   1.88305
    A5        1.88961   0.00251   0.00544   0.00000   0.00552   1.89512
    A6        1.87937   0.00382   0.02082   0.00000   0.02078   1.90015
    A7        1.97722  -0.00584  -0.05769   0.00000  -0.05765   1.91957
    A8        1.96468  -0.00151  -0.02439   0.00000  -0.02424   1.94044
    A9        1.85394   0.00422   0.05074   0.00000   0.05062   1.90456
   A10        1.85270   0.00442   0.00966   0.00000   0.01002   1.86272
   A11        1.88016   0.00064   0.02314   0.00000   0.02299   1.90315
   A12        1.93462  -0.00205  -0.00176   0.00000  -0.00178   1.93284
   A13        2.13090  -0.01232  -0.01544   0.00000  -0.01537   2.11554
   A14        2.08812   0.00628   0.00419   0.00000   0.00427   2.09239
   A15        2.06413   0.00606   0.01030   0.00000   0.01038   2.07451
   A16        2.05881  -0.01864  -0.02825   0.00000  -0.02825   2.03055
   A17        1.98598   0.00143  -0.00189   0.00000  -0.00189   1.98409
   A18        1.90893   0.00029   0.01562   0.00000   0.01562   1.92455
   A19        1.92836   0.00003  -0.00943   0.00000  -0.00943   1.91893
   A20        1.84828  -0.00040  -0.00083   0.00000  -0.00084   1.84744
   A21        1.91334  -0.00016  -0.00456   0.00000  -0.00456   1.90878
   A22        2.34352  -0.00039   0.00082   0.00000   0.00082   2.34434
   A23        1.82758  -0.00038  -0.00451   0.00000  -0.00452   1.82306
   A24        1.87774  -0.00017   0.00064   0.00000   0.00064   1.87839
   A25        1.60616   0.00051   0.00650   0.00000   0.00650   1.61266
   A26        1.99912   0.00037   0.00483   0.00000   0.00483   2.00396
   A27        1.96854   0.00035   0.00300   0.00000   0.00300   1.97153
   A28        1.77286   0.00027  -0.00058   0.00000  -0.00057   1.77229
   A29        1.86873  -0.00008  -0.00007   0.00000  -0.00007   1.86867
   A30        1.90908  -0.00009  -0.00075   0.00000  -0.00075   1.90833
   A31        1.94579  -0.00024  -0.00157   0.00000  -0.00157   1.94422
   A32        1.94799   0.00075   0.00261   0.00000   0.00261   1.95060
   A33        1.86228   0.00011   0.00075   0.00000   0.00075   1.86304
   A34        1.88713  -0.00025  -0.00283   0.00000  -0.00283   1.88430
   A35        1.90869  -0.00031   0.00163   0.00000   0.00163   1.91032
   A36        1.16421  -0.00019   0.00021   0.00000   0.00021   1.16442
   A37        1.95644  -0.00094   0.00207   0.00000   0.00208   1.95851
   A38        2.11660   0.00050   0.00172   0.00000   0.00172   2.11832
   A39        2.08414  -0.00108  -0.00137   0.00000  -0.00137   2.08277
   A40        2.08138   0.00058  -0.00043   0.00000  -0.00044   2.08095
   A41        1.90873  -0.00013   0.00004   0.00000   0.00003   1.90877
   A42        1.99574  -0.00043   0.00480   0.00000   0.00481   2.00055
   A43        1.79468  -0.00010  -0.00857   0.00000  -0.00857   1.78611
   A44        2.00211   0.00003   0.00193   0.00000   0.00193   2.00405
   A45        1.99007  -0.00096  -0.00067   0.00000  -0.00067   1.98940
   A46        1.61458  -0.00021  -0.04630   0.00000  -0.04633   1.56825
   A47        1.66434   0.00081  -0.01283   0.00000  -0.01312   1.65122
   A48        1.33706   0.00122  -0.00519   0.00000  -0.00519   1.33187
   A49        1.75882   0.00154   0.05751   0.00000   0.05753   1.81635
   A50        1.63337   0.00129   0.00160   0.00000   0.00144   1.63481
   A51        2.95164   0.00101  -0.05148   0.00000  -0.05152   2.90012
   A52        3.26542   0.00210  -0.03488   0.00000  -0.03472   3.23070
    D1       -0.97595   0.00076  -0.01794   0.00000  -0.01808  -0.99402
    D2       -3.07826   0.00037   0.02482   0.00000   0.02493  -3.05333
    D3        1.08462   0.00099   0.00827   0.00000   0.00830   1.09292
    D4       -3.01935  -0.00069  -0.04539   0.00000  -0.04550  -3.06485
    D5        1.16152  -0.00108  -0.00263   0.00000  -0.00249   1.15903
    D6       -0.95878  -0.00046  -0.01918   0.00000  -0.01912  -0.97790
    D7        1.16538  -0.00063  -0.04569   0.00000  -0.04586   1.11952
    D8       -0.93693  -0.00102  -0.00294   0.00000  -0.00286  -0.93979
    D9       -3.05723  -0.00039  -0.01949   0.00000  -0.01949  -3.07672
   D10       -1.95832   0.00314   0.16358   0.00000   0.16362  -1.79470
   D11        1.19108   0.00133   0.11368   0.00000   0.11368   1.30476
   D12        0.20642   0.00066   0.10565   0.00000   0.10567   0.31209
   D13       -2.92737  -0.00116   0.05574   0.00000   0.05573  -2.87164
   D14        2.27959   0.00091   0.12110   0.00000   0.12109   2.40068
   D15       -0.85420  -0.00090   0.07119   0.00000   0.07115  -0.78305
   D16       -2.47698  -0.00150  -0.10416   0.00000  -0.10413  -2.58111
   D17       -0.44907  -0.00180  -0.10149   0.00000  -0.10146  -0.55052
   D18        1.63368   0.00369  -0.02497   0.00000  -0.02500   1.60868
   D19       -2.62159   0.00340  -0.02230   0.00000  -0.02232  -2.64391
   D20       -0.40326   0.00146  -0.05735   0.00000  -0.05735  -0.46062
   D21        1.62465   0.00116  -0.05468   0.00000  -0.05468   1.56997
   D22        0.00417  -0.00224  -0.03917   0.00000  -0.03917  -0.03499
   D23        3.13807  -0.00044   0.01025   0.00000   0.01025  -3.13487
   D24        0.01845   0.00106   0.06252   0.00000   0.06246   0.08091
   D25       -3.11564  -0.00061   0.01374   0.00000   0.01380  -3.10183
   D26        2.14963  -0.00407  -0.27039   0.00000  -0.27032   1.87931
   D27       -2.36953  -0.00250  -0.21732   0.00000  -0.21739  -2.58693
   D28       -1.32851   0.00046  -0.00642   0.00000  -0.00643  -1.33494
   D29        0.72690   0.00039  -0.00691   0.00000  -0.00692   0.71998
   D30        2.86710   0.00036  -0.00405   0.00000  -0.00405   2.86305
   D31        1.09676   0.00023  -0.00381   0.00000  -0.00381   1.09295
   D32       -3.13101   0.00016  -0.00430   0.00000  -0.00430  -3.13531
   D33       -0.99081   0.00013  -0.00144   0.00000  -0.00144  -0.99224
   D34        2.90674   0.00083  -0.00057   0.00000  -0.00056   2.90618
   D35       -1.32103   0.00076  -0.00105   0.00000  -0.00105  -1.32208
   D36        0.81917   0.00073   0.00181   0.00000   0.00181   0.82098
   D37        0.76331   0.00036  -0.00681   0.00000  -0.00681   0.75650
   D38        2.81872   0.00030  -0.00730   0.00000  -0.00730   2.81142
   D39       -1.32426   0.00026  -0.00444   0.00000  -0.00444  -1.32870
   D40        0.28375  -0.00008   0.00904   0.00000   0.00904   0.29279
   D41       -1.81515  -0.00018   0.00801   0.00000   0.00801  -1.80714
   D42        2.45110  -0.00072   0.00151   0.00000   0.00151   2.45261
   D43        1.57217  -0.00018  -0.00630   0.00000  -0.00631   1.56586
   D44       -1.51965  -0.00005  -0.00441   0.00000  -0.00441  -1.52407
   D45       -2.61472  -0.00044  -0.01229   0.00000  -0.01229  -2.62701
   D46        0.57665  -0.00031  -0.01040   0.00000  -0.01040   0.56625
   D47       -0.91031   0.00037  -0.00390   0.00000  -0.00390  -0.91421
   D48        2.28105   0.00050  -0.00201   0.00000  -0.00201   2.27905
   D49       -0.41826   0.00021  -0.00496   0.00000  -0.00496  -0.42322
   D50        2.77311   0.00034  -0.00307   0.00000  -0.00307   2.77004
   D51        0.88019  -0.00056   0.00639   0.00000   0.00639   0.88658
   D52       -1.39216  -0.00013  -0.00041   0.00000  -0.00042  -1.39257
   D53       -1.23202  -0.00046   0.00979   0.00000   0.00979  -1.22223
   D54        2.77881  -0.00003   0.00299   0.00000   0.00299   2.78180
   D55        2.83650  -0.00111   0.00148   0.00000   0.00147   2.83797
   D56        0.56415  -0.00068  -0.00532   0.00000  -0.00533   0.55882
   D57        0.08616   0.00008   0.01205   0.00000   0.01205   0.09821
   D58       -3.10513  -0.00010   0.01013   0.00000   0.01014  -3.09499
   D59       -2.83010   0.00188  -0.04685   0.00000  -0.04671  -2.87681
   D60        0.18766  -0.00021  -0.01197   0.00000  -0.01199   0.17567
   D61        1.77859   0.00100  -0.02518   0.00000  -0.02530   1.75330
   D62       -0.07829   0.00010  -0.01184   0.00000  -0.01184  -0.09013
   D63        3.11206   0.00023  -0.01006   0.00000  -0.01006   3.10201
   D64       -0.42015   0.00032   0.00873   0.00000   0.00875  -0.41141
   D65       -2.16950  -0.00099  -0.05000   0.00000  -0.05003  -2.21953
   D66        1.64944   0.00063   0.00730   0.00000   0.00732   1.65676
   D67       -0.09991  -0.00067  -0.05143   0.00000  -0.05145  -0.15136
   D68       -2.64555   0.00087   0.00238   0.00000   0.00240  -2.64316
   D69        1.88829  -0.00043  -0.05635   0.00000  -0.05638   1.83191
         Item               Value     Threshold  Converged?
 Maximum Force            0.018639     0.000450     NO 
 RMS     Force            0.002574     0.000300     NO 
 Maximum Displacement     1.309651     0.001800     NO 
 RMS     Displacement     0.273493     0.001200     NO 
 Predicted change in Energy=-1.554221D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 05:50:38 2021, MaxMem=  4294967296 cpu:       108.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.081986    2.105373    1.565865
      2          6           0       -4.045481    0.937815    1.356249
      3          1           0       -2.087656    1.746754    1.806426
      4          1           0       -3.429978    2.706696    2.398944
      5          1           0       -3.019051    2.733037    0.681676
      6          6           0       -3.522459    0.024537    0.269029
      7          8           0       -3.993034    0.047192   -0.856102
      8          8           0       -2.521916   -0.770537    0.515637
      9          1           0       -2.233045   -0.754312    1.431139
     10          7           0       -5.364207    1.410759    0.913134
     11          1           0       -4.129606    0.374601    2.282703
     12          1           0       -6.091306    0.800935    1.263917
     13          1           0       -5.553793    2.320498    1.306701
     14          1           0       -5.650664    4.595588   -0.893313
     15          6           0       -5.959200    4.170315   -1.847176
     16          1           0       -7.781975    5.244028   -2.191737
     17          1           0       -6.359605    6.192662   -2.527148
     18          6           0       -6.784614    5.196467   -2.614720
     19          1           0       -7.198313    2.636737   -2.394846
     20          8           0       -4.178736    2.664292   -2.359244
     21          6           0       -4.656564    3.764970   -2.521441
     22          7           0       -6.702176    2.932161   -1.563485
     23          1           0       -7.418755    3.121304   -0.875977
     24          8           0       -4.007873    4.644333   -3.247405
     25          1           0       -6.878214    4.933982   -3.665040
     26          1           0       -4.469606    5.477771   -3.354765
     27         29           0       -5.532400    1.314566   -1.156821
     28         17           0       -6.547735    0.000387   -2.730480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528219   0.000000
     3  H    1.084052   2.165668   0.000000
     4  H    1.084763   2.143594   1.753395   0.000000
     5  H    1.086146   2.175185   1.762190   1.765946   0.000000
     6  C    2.491120   1.513168   2.718139   3.426233   2.785618
     7  O    3.306364   2.385469   3.688907   4.240911   3.244560
     8  O    3.112477   2.438514   2.862075   4.057410   3.542561
     9  H    2.986075   2.480690   2.533240   3.787858   3.652547
    10  N    2.473273   1.469375   3.412718   2.761942   2.702174
    11  H    2.146377   1.087476   2.505833   2.437552   3.059222
    12  H    3.293743   2.052477   4.149470   3.464517   3.675700
    13  H    2.494650   2.046771   3.548664   2.419243   2.643059
    14  H    4.341295   4.584370   5.300894   4.397536   3.588186
    15  C    4.918455   4.936933   5.849044   5.154482   4.135860
    16  H    6.786798   6.715136   7.787265   6.815591   6.103033
    17  H    6.648419   6.931765   7.536280   6.708283   5.781424
    18  C    6.382915   6.434871   7.314948   6.526053   5.578008
    19  H    5.737048   5.186270   6.675445   6.098005   5.190422
    20  O    4.113603   4.099191   4.750505   4.816928   3.255271
    21  C    4.683975   4.837634   5.422446   5.180217   3.742498
    22  N    4.856149   4.422702   5.835690   5.143827   4.318079
    23  H    5.079594   4.596677   6.124156   5.177582   4.683421
    24  O    5.520068   5.910441   6.133874   5.997471   4.479787
    25  H    7.055122   7.014776   7.940077   7.322776   6.215404
    26  H    6.124636   6.556275   6.799417   6.470306   5.092203
    27  Cu   3.747389   2.944213   4.564415   4.359091   3.421849
    28  Cl   5.907703   4.882765   6.597394   6.584490   5.617988
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219784   0.000000
     8  O    1.301555   2.171299   0.000000
     9  H    1.902549   2.995237   0.960132   0.000000
    10  N    2.393433   2.620998   3.604813   3.841879   0.000000
    11  H    2.132148   3.158789   2.649251   2.365702   2.115085
    12  H    2.862093   3.076582   3.971146   4.163284   1.011735
    13  H    3.236436   3.504513   4.401427   4.527395   1.009189
    14  H    5.174438   4.841181   6.369420   6.760520   3.672662
    15  C    5.253904   4.674204   6.466052   6.991676   3.948225
    16  H    7.172303   6.568645   8.436414   8.938452   5.493612
    17  H    7.342600   6.794105   8.513081   8.997610   5.974358
    18  C    6.760660   6.115611   7.973385   8.514548   5.366087
    19  H    5.237530   4.398555   6.476814   7.126798   3.976141
    20  O    3.782436   3.023762   4.775777   5.462561   3.699344
    21  C    4.802474   4.127408   5.861006   6.474584   4.223668
    22  N    4.682198   4.020309   5.958800   6.521578   3.199760
    23  H    5.107067   4.602839   6.407968   6.872755   3.216839
    24  O    5.826100   5.181916   6.759391   7.360988   5.441114
    25  H    7.130263   6.332071   8.306440   8.938978   5.972018
    26  H    6.615643   5.996802   7.603609   8.169819   5.962874
    27  Cu   2.781562   2.016511   4.025889   4.675846   2.079004
    28  Cl   4.260273   3.168908   5.228653   6.041952   4.082378
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.251212   0.000000
    13  H    2.601424   1.612396   0.000000
    14  H    5.497039   4.387163   3.166304   0.000000
    15  C    5.900065   4.587927   3.678738   1.088993   0.000000
    16  H    7.554583   5.877157   5.074533   2.578539   2.143382
    17  H    7.871302   6.596581   5.508301   2.392208   2.170846
    18  C    7.367782   5.902982   5.016339   2.147123   1.524277
    19  H    6.034375   4.240540   4.062745   2.913230   2.046266
    20  O    5.176173   4.500813   3.930410   2.836447   2.387545
    21  C    5.903566   5.017262   4.188817   2.080616   1.521775
    22  N    5.287002   3.592977   3.151330   2.078893   1.471571
    23  H    5.323546   3.424234   2.980512   2.302164   2.043025
    24  O    6.987669   6.282071   5.341344   2.871043   2.448063
    25  H    7.982384   6.480426   5.770840   3.050223   2.175409
    26  H    7.611767   6.770150   5.733507   2.869127   2.490212
    27  Cu   3.831670   2.536960   2.661071   3.293711   2.968847
    28  Cl   5.578475   4.099318   4.761267   5.029492   4.302895
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742281   0.000000
    18  C    1.084392   1.086603   0.000000
    19  H    2.679530   3.655890   2.602250   0.000000
    20  O    4.434684   4.151358   3.642496   3.019912   0.000000
    21  C    3.473400   2.965480   2.566415   2.783778   1.210834
    22  N    2.627812   3.417144   2.497794   1.012219   2.659461
    23  H    2.523709   3.644366   2.780587   1.609460   3.592584
    24  O    3.964582   2.906327   2.900937   3.864738   2.176829
    25  H    1.756000   1.774268   1.086661   2.644464   3.760822
    26  H    3.518389   2.183601   2.446643   4.054474   2.998555
    27  Cu   4.644600   5.133993   4.331589   2.460916   2.258315
    28  Cl   5.413812   6.198468   5.202765   2.736100   3.584182
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.407442   0.000000
    23  H    3.278957   1.010905   0.000000
    24  O    1.311908   3.609208   4.424636   0.000000
    25  H    2.758648   2.907716   3.369994   2.914991   0.000000
    26  H    1.913915   3.830559   4.516061   0.958824   2.488648
    27  Cu   2.938325   2.037244   2.627073   4.216879   4.604623
    28  Cl   4.218093   3.159276   3.733360   5.318302   5.032195
                   26         27         28
    26  H    0.000000
    27  Cu   4.826258   0.000000
    28  Cl   5.891527   2.287875   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.10D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.204148    2.460021   -0.443876
      2          6           0       -2.497009    1.008439   -0.821494
      3          1           0       -3.000870    2.867952    0.167674
      4          1           0       -2.140165    3.055398   -1.348389
      5          1           0       -1.269152    2.548391    0.101731
      6          6           0       -2.697711    0.179377    0.428327
      7          8           0       -1.821916   -0.561699    0.842650
      8          8           0       -3.803305    0.286162    1.106784
      9          1           0       -4.453580    0.861113    0.696383
     10          7           0       -1.368509    0.411007   -1.548562
     11          1           0       -3.403774    0.972199   -1.420717
     12          1           0       -1.703701   -0.269743   -2.217766
     13          1           0       -0.894030    1.118701   -2.089396
     14          1           0        2.030473    1.699403   -1.023777
     15          6           0        2.427809    0.808646   -0.539441
     16          1           0        4.119823    0.396305   -1.788901
     17          1           0        4.397669    1.710185   -0.678917
     18          6           0        3.931811    0.733273   -0.775487
     19          1           0        2.194154   -1.202952   -0.832839
     20          8           0        0.962036    0.516521    1.322425
     21          6           0        2.016532    0.953577    0.918519
     22          7           0        1.703097   -0.352804   -1.079207
     23          1           0        1.717797   -0.317201   -2.089377
     24          8           0        2.793507    1.615446    1.742740
     25          1           0        4.411808    0.034625   -0.095542
     26          1           0        3.623498    1.897441    1.354236
     27         29           0       -0.137064   -0.660334   -0.260918
     28         17           0        0.299795   -2.843588    0.265324
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6861763      0.3674262      0.3031974
 Leave Link  202 at Thu Jul 15 05:50:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.9422129085 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2224
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    297.294 Ang**2
 GePol: Cavity volume                                =    306.422 Ang**3
 Leave Link  301 at Thu Jul 15 05:50:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.99D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 05:50:40 2021, MaxMem=  4294967296 cpu:        26.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 05:50:40 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999961   -0.006250   -0.004610   -0.004113 Ang=  -1.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998897    0.038914    0.021096    0.015636 Ang=   5.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.71D-01
 Max alpha theta=  8.080 degrees.
 Max  beta theta=  8.091 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Thu Jul 15 05:51:00 2021, MaxMem=  4294967296 cpu:       270.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14838528.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for    301.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.24D-15 for   1422    395.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2216.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-10 for   1771   1758.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.21D-14 for    322.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.42D-15 for   1627    443.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    792.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.99D-16 for   1901    287.
 E= -2747.58348010972    
 DIIS: error= 4.53D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58348010972     IErMin= 1 ErrMin= 4.53D-03
 ErrMax= 4.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 2.69D-02
 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.594 Goal=   None    Shift=    0.000
 Gap=   104.975 Goal=   None    Shift=    0.000
 GapD=  102.594 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.02D-03 MaxDP=3.94D-01              OVMax= 3.15D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.28D-03    CP:  1.02D+00
 E= -2747.58377463112     Delta-E=       -0.000294521400 Rises=F Damp=F
 DIIS: error= 7.69D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58377463112     IErMin= 2 ErrMin= 7.69D-05
 ErrMax= 7.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 2.69D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.780D-03 0.999D+00
 Coeff:      0.780D-03 0.999D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.50D-04 MaxDP=3.76D-02 DE=-2.95D-04 OVMax= 1.05D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  1.02D+00  1.11D+00
 E= -2747.58377495329     Delta-E=       -0.000000322168 Rises=F Damp=F
 DIIS: error= 9.86D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58377495329     IErMin= 2 ErrMin= 7.69D-05
 ErrMax= 9.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 4.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.538D+00 0.463D+00
 Coeff:     -0.105D-02 0.538D+00 0.463D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.32D-05 MaxDP=8.04D-03 DE=-3.22D-07 OVMax= 6.90D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.07D-05    CP:  1.02D+00  1.10D+00  5.36D-01
 E= -2747.58378425199     Delta-E=       -0.000009298706 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58378425199     IErMin= 4 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-03 0.148D+00 0.174D+00 0.679D+00
 Coeff:     -0.438D-03 0.148D+00 0.174D+00 0.679D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.28D-03 DE=-9.30D-06 OVMax= 8.25D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.07D-06    CP:  1.02D+00  1.10D+00  6.23D-01  6.89D-01
 E= -2747.58378439116     Delta-E=       -0.000000139167 Rises=F Damp=F
 DIIS: error= 6.88D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58378439116     IErMin= 5 ErrMin= 6.88D-06
 ErrMax= 6.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 1.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-04-0.272D-01 0.298D-02 0.332D+00 0.692D+00
 Coeff:     -0.172D-04-0.272D-01 0.298D-02 0.332D+00 0.692D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.08D-06 MaxDP=9.50D-04 DE=-1.39D-07 OVMax= 6.33D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  1.02D+00  1.10D+00  5.84D-01  8.67D-01  8.55D-01
 E= -2747.58378443515     Delta-E=       -0.000000043992 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58378443515     IErMin= 6 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 2.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04-0.234D-01-0.896D-02 0.110D+00 0.355D+00 0.567D+00
 Coeff:      0.203D-04-0.234D-01-0.896D-02 0.110D+00 0.355D+00 0.567D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=3.13D-04 DE=-4.40D-08 OVMax= 2.67D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.32D-07    CP:  1.02D+00  1.10D+00  5.99D-01  8.55D-01  8.98D-01
                    CP:  9.06D-01
 E= -2747.58378444312     Delta-E=       -0.000000007969 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58378444312     IErMin= 7 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 3.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D-05-0.570D-02-0.301D-02 0.109D-02 0.603D-01 0.193D+00
 Coeff-Com:  0.754D+00
 Coeff:      0.991D-05-0.570D-02-0.301D-02 0.109D-02 0.603D-01 0.193D+00
 Coeff:      0.754D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.22D-07 MaxDP=9.52D-05 DE=-7.97D-09 OVMax= 3.01D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  1.02D+00  1.10D+00  5.98D-01  8.70D-01  8.86D-01
                    CP:  9.60D-01  1.54D+00
 E= -2747.58378444822     Delta-E=       -0.000000005101 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58378444822     IErMin= 8 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 5.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-05 0.729D-02 0.266D-02-0.434D-01-0.117D+00-0.173D+00
 Coeff-Com:  0.206D+00 0.112D+01
 Coeff:     -0.464D-05 0.729D-02 0.266D-02-0.434D-01-0.117D+00-0.173D+00
 Coeff:      0.206D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.67D-04 DE=-5.10D-09 OVMax= 5.00D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.00D-07    CP:  1.02D+00  1.10D+00  5.97D-01  8.82D-01  8.71D-01
                    CP:  1.06D+00  2.54D+00  2.12D+00
 E= -2747.58378445506     Delta-E=       -0.000000006839 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58378445506     IErMin= 9 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 3.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-05 0.385D-02 0.199D-02 0.489D-02-0.333D-01-0.145D+00
 Coeff-Com: -0.647D+00-0.123D+00 0.194D+01
 Coeff:     -0.762D-05 0.385D-02 0.199D-02 0.489D-02-0.333D-01-0.145D+00
 Coeff:     -0.647D+00-0.123D+00 0.194D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.37D-06 MaxDP=2.87D-04 DE=-6.84D-09 OVMax= 9.87D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.02D+00  1.10D+00  5.94D-01  9.03D-01  8.37D-01
                    CP:  1.24D+00  3.00D+00  3.00D+00  2.90D+00
 E= -2747.58378446571     Delta-E=       -0.000000010645 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58378446571     IErMin=10 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-05-0.755D-02-0.299D-02 0.536D-01 0.130D+00 0.162D+00
 Coeff-Com: -0.465D+00-0.143D+01 0.645D+00 0.191D+01
 Coeff:      0.317D-05-0.755D-02-0.299D-02 0.536D-01 0.130D+00 0.162D+00
 Coeff:     -0.465D+00-0.143D+01 0.645D+00 0.191D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=5.07D-04 DE=-1.06D-08 OVMax= 1.63D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.02D+00  1.10D+00  5.89D-01  9.40D-01  7.72D-01
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58378447505     Delta-E=       -0.000000009347 Rises=F Damp=F
 DIIS: error= 3.32D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58378447505     IErMin=11 ErrMin= 3.32D-07
 ErrMax= 3.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-05-0.418D-02-0.202D-02 0.222D-01 0.599D-01 0.116D+00
 Coeff-Com: -0.379D-01-0.571D+00-0.237D+00 0.834D+00 0.820D+00
 Coeff:      0.329D-05-0.418D-02-0.202D-02 0.222D-01 0.599D-01 0.116D+00
 Coeff:     -0.379D-01-0.571D+00-0.237D+00 0.834D+00 0.820D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.47D-04 DE=-9.35D-09 OVMax= 4.50D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.56D-07    CP:  1.02D+00  1.10D+00  5.88D-01  9.53D-01  7.49D-01
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00
 E= -2747.58378447576     Delta-E=       -0.000000000708 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58378447576     IErMin=12 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 2.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-06 0.164D-02 0.455D-03-0.117D-01-0.328D-01-0.213D-01
 Coeff-Com:  0.123D+00 0.334D+00-0.229D+00-0.423D+00 0.101D+00 0.116D+01
 Coeff:     -0.485D-06 0.164D-02 0.455D-03-0.117D-01-0.328D-01-0.213D-01
 Coeff:      0.123D+00 0.334D+00-0.229D+00-0.423D+00 0.101D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.74D-07 MaxDP=7.02D-05 DE=-7.08D-10 OVMax= 1.52D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.02D+00  1.10D+00  5.86D-01  9.59D-01  7.42D-01
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.29D+00
 E= -2747.58378447588     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 3.97D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58378447588     IErMin=13 ErrMin= 3.97D-08
 ErrMax= 3.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 5.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-06 0.927D-03 0.368D-03-0.546D-02-0.157D-01-0.183D-01
 Coeff-Com:  0.297D-01 0.144D+00-0.210D-01-0.191D+00-0.872D-01 0.270D+00
 Coeff-Com:  0.893D+00
 Coeff:     -0.565D-06 0.927D-03 0.368D-03-0.546D-02-0.157D-01-0.183D-01
 Coeff:      0.297D-01 0.144D+00-0.210D-01-0.191D+00-0.872D-01 0.270D+00
 Coeff:      0.893D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.17D-05 DE=-1.17D-10 OVMax= 2.44D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  1.02D+00  1.10D+00  5.85D-01  9.60D-01  7.40D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.35D+00  1.28D+00
 E= -2747.58378447587     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58378447588     IErMin=14 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 7.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06 0.394D-04 0.605D-04 0.181D-03 0.220D-03-0.249D-02
 Coeff-Com: -0.116D-01-0.466D-02 0.339D-01 0.500D-02-0.635D-01-0.126D+00
 Coeff-Com:  0.356D+00 0.813D+00
 Coeff:     -0.131D-06 0.394D-04 0.605D-04 0.181D-03 0.220D-03-0.249D-02
 Coeff:     -0.116D-01-0.466D-02 0.339D-01 0.500D-02-0.635D-01-0.126D+00
 Coeff:      0.356D+00 0.813D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.00D-08 MaxDP=6.87D-06 DE= 1.18D-11 OVMax= 1.60D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.02D+00  1.10D+00  5.85D-01  9.61D-01  7.38D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.37D+00  1.43D+00  1.64D+00
 E= -2747.58378447586     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58378447588     IErMin=15 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-06-0.335D-03-0.116D-03 0.212D-02 0.597D-02 0.607D-02
 Coeff-Com: -0.167D-01-0.579D-01 0.198D-01 0.788D-01 0.123D-01-0.137D+00
 Coeff-Com: -0.226D+00 0.288D+00 0.103D+01
 Coeff:      0.156D-06-0.335D-03-0.116D-03 0.212D-02 0.597D-02 0.607D-02
 Coeff:     -0.167D-01-0.579D-01 0.198D-01 0.788D-01 0.123D-01-0.137D+00
 Coeff:     -0.226D+00 0.288D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=7.14D-06 DE= 1.00D-11 OVMax= 1.89D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.02D+00  1.10D+00  5.85D-01  9.61D-01  7.37D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.39D+00  1.53D+00  2.24D+00  1.93D+00
 E= -2747.58378447582     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 2.93D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58378447588     IErMin=16 ErrMin= 2.93D-08
 ErrMax= 2.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 2.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D-07-0.870D-04-0.500D-04 0.233D-03 0.109D-02 0.240D-02
 Coeff-Com:  0.595D-02-0.663D-02-0.179D-01 0.773D-02 0.397D-01 0.555D-01
 Coeff-Com: -0.274D+00-0.417D+00 0.239D+00 0.136D+01
 Coeff:      0.982D-07-0.870D-04-0.500D-04 0.233D-03 0.109D-02 0.240D-02
 Coeff:      0.595D-02-0.663D-02-0.179D-01 0.773D-02 0.397D-01 0.555D-01
 Coeff:     -0.274D+00-0.417D+00 0.239D+00 0.136D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.40D-08 MaxDP=8.36D-06 DE= 3.91D-11 OVMax= 2.65D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.51D-09    CP:  1.02D+00  1.10D+00  5.85D-01  9.62D-01  7.37D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.41D+00  1.63D+00  2.85D+00  3.00D+00
                    CP:  2.50D+00
 E= -2747.58378447585     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58378447588     IErMin=17 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-06 0.440D-03 0.159D-03-0.280D-02-0.763D-02-0.882D-02
 Coeff-Com:  0.213D-01 0.711D-01-0.188D-01-0.102D+00-0.203D-01 0.170D+00
 Coeff-Com:  0.322D+00-0.362D+00-0.125D+01-0.313D+00 0.250D+01
 Coeff:     -0.226D-06 0.440D-03 0.159D-03-0.280D-02-0.763D-02-0.882D-02
 Coeff:      0.213D-01 0.711D-01-0.188D-01-0.102D+00-0.203D-01 0.170D+00
 Coeff:      0.322D+00-0.362D+00-0.125D+01-0.313D+00 0.250D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.55D-05 DE=-3.18D-11 OVMax= 5.69D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  1.02D+00  1.10D+00  5.85D-01  9.62D-01  7.36D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.46D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58378447588     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 8.41D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58378447588     IErMin=18 ErrMin= 8.41D-09
 ErrMax= 8.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 7.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-07 0.405D-04 0.222D-04-0.143D-03-0.532D-03-0.884D-03
 Coeff-Com: -0.913D-03 0.318D-02 0.591D-02-0.570D-02-0.135D-01-0.155D-01
 Coeff-Com:  0.108D+00 0.111D+00-0.626D-01-0.525D+00 0.694D-01 0.133D+01
 Coeff:     -0.424D-07 0.405D-04 0.222D-04-0.143D-03-0.532D-03-0.884D-03
 Coeff:     -0.913D-03 0.318D-02 0.591D-02-0.570D-02-0.135D-01-0.155D-01
 Coeff:      0.108D+00 0.111D+00-0.626D-01-0.525D+00 0.694D-01 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.44D-08 MaxDP=6.96D-06 DE=-3.27D-11 OVMax= 2.42D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.35D-09    CP:  1.02D+00  1.10D+00  5.85D-01  9.62D-01  7.35D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.48D+00  1.82D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.50D+00
 E= -2747.58378447577     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 3.60D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58378447588     IErMin=19 ErrMin= 3.60D-09
 ErrMax= 3.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-14 BMatP= 1.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-07-0.968D-04-0.316D-04 0.657D-03 0.174D-02 0.192D-02
 Coeff-Com: -0.581D-02-0.173D-01 0.731D-02 0.241D-01-0.243D-03-0.501D-01
 Coeff-Com: -0.396D-01 0.132D+00 0.300D+00-0.131D+00-0.613D+00 0.541D+00
 Coeff-Com:  0.849D+00
 Coeff:      0.404D-07-0.968D-04-0.316D-04 0.657D-03 0.174D-02 0.192D-02
 Coeff:     -0.581D-02-0.173D-01 0.731D-02 0.241D-01-0.243D-03-0.501D-01
 Coeff:     -0.396D-01 0.132D+00 0.300D+00-0.131D+00-0.613D+00 0.541D+00
 Coeff:      0.849D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.58D-06 DE= 1.16D-10 OVMax= 7.19D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.78D-09    CP:  1.02D+00  1.10D+00  5.85D-01  9.63D-01  7.35D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.48D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.64D+00  1.30D+00
 E= -2747.58378447587     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.83D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58378447588     IErMin=20 ErrMin= 1.83D-09
 ErrMax= 1.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-15 BMatP= 4.60D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-07-0.171D-04-0.739D-05 0.920D-04 0.260D-03 0.384D-03
 Coeff-Com: -0.433D-03-0.218D-02-0.603D-03 0.360D-02 0.242D-02-0.161D-02
 Coeff-Com: -0.248D-01-0.589D-02 0.369D-01 0.916D-01-0.755D-01-0.203D+00
 Coeff-Com:  0.858D-01 0.109D+01
 Coeff:      0.117D-07-0.171D-04-0.739D-05 0.920D-04 0.260D-03 0.384D-03
 Coeff:     -0.433D-03-0.218D-02-0.603D-03 0.360D-02 0.242D-02-0.161D-02
 Coeff:     -0.248D-01-0.589D-02 0.369D-01 0.916D-01-0.755D-01-0.203D+00
 Coeff:      0.858D-01 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.91D-09 MaxDP=2.65D-07 DE=-1.05D-10 OVMax= 1.71D-07

 Error on total polarization charges =  0.01482
 SCF Done:  E(UBHandHLYP) =  -2747.58378448     A.U. after   20 cycles
            NFock= 20  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739136657038D+03 PE=-9.650862081352D+03 EE= 2.592199426930D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 15 05:54:48 2021, MaxMem=  4294967296 cpu:      3399.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10759555D+03


 **** Warning!!: The largest beta MO coefficient is  0.11123145D+03

 Leave Link  801 at Thu Jul 15 05:54:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 05:54:51 2021, MaxMem=  4294967296 cpu:        39.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 05:54:52 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 05:59:54 2021, MaxMem=  4294967296 cpu:      4479.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.57D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.01D+00 5.76D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-03 6.61D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-05 6.17D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-07 4.18D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-09 4.90D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-11 4.50D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-13 2.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-15 3.23D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.56D-16 2.60D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.10D-15 2.98D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 06:20:45 2021, MaxMem=  4294967296 cpu:     18864.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Thu Jul 15 06:21:01 2021, MaxMem=  4294967296 cpu:       231.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 06:21:01 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 06:24:53 2021, MaxMem=  4294967296 cpu:      3480.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.72015667D-02 5.55894076D+00-4.87494357D+00
 Polarizability= 1.70393531D+02-1.49074542D+00 1.58051506D+02
                -3.67288314D+00-4.72104533D+00 1.38884377D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000245142    0.000462126    0.000387527
      2        6          -0.000342544   -0.000224700   -0.000093629
      3        1           0.000168988    0.000311044    0.000245839
      4        1          -0.000053605   -0.000103780   -0.000111544
      5        1          -0.000003082   -0.000725542    0.000306946
      6        6           0.000393625    0.001176175   -0.000565212
      7        8          -0.000655627   -0.000941367    0.000696761
      8        8          -0.000140156   -0.000246207    0.000194717
      9        1           0.000459895   -0.000155005    0.000383327
     10        7          -0.000371689    0.001675687    0.000652995
     11        1          -0.000177597   -0.000152454   -0.000945602
     12        1           0.000328254    0.000169617    0.000216563
     13        1          -0.000080436    0.000338099    0.000114340
     14        1          -0.001271161   -0.000429265    0.000176016
     15        6           0.000320996   -0.000294985   -0.001032475
     16        1           0.000298261    0.000674152    0.000651161
     17        1           0.000341169   -0.000611669   -0.001044652
     18        6           0.000122790    0.000011501   -0.000726626
     19        1          -0.000805426   -0.000114050   -0.000394127
     20        8          -0.000821275   -0.000439235   -0.000009887
     21        6           0.001402738    0.000708091    0.001514092
     22        7          -0.000861273   -0.000487883    0.000565519
     23        1           0.001374273   -0.000425482    0.001096123
     24        8          -0.000153977   -0.000008339    0.000010767
     25        1          -0.000447930   -0.000101953    0.000375424
     26        1          -0.000207009    0.000338959    0.000822805
     27       29           0.001560347    0.000210237   -0.002493933
     28       17          -0.000623692   -0.000613773   -0.000993234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002493933 RMS     0.000682166
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 06:24:54 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003540154 RMS     0.000880259
 Search for a local minimum.
 Step number  23 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .88026D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.70304.
 Iteration  1 RMS(Cart)=  0.04032582 RMS(Int)=  0.00040259
 Iteration  2 RMS(Cart)=  0.00066812 RMS(Int)=  0.00000256
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000256
 ITry= 1 IFail=0 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88791   0.00030  -0.00065   0.00000  -0.00065   2.88727
    R2        2.04856   0.00013  -0.00022   0.00000  -0.00022   2.04834
    R3        2.04990  -0.00016   0.00004   0.00000   0.00004   2.04995
    R4        2.05252  -0.00066   0.00079   0.00000   0.00079   2.05331
    R5        2.85947   0.00160  -0.00112   0.00000  -0.00112   2.85836
    R6        2.77672   0.00049  -0.00027   0.00000  -0.00027   2.77645
    R7        2.05503  -0.00072  -0.00005   0.00000  -0.00005   2.05498
    R8        2.30506   0.00077  -0.00038   0.00000  -0.00038   2.30468
    R9        2.45958   0.00059  -0.00010   0.00000  -0.00010   2.45948
   R10        3.81065  -0.00086   0.00267   0.00000   0.00267   3.81333
   R11        1.81439   0.00048   0.00016   0.00000   0.00016   1.81454
   R12        1.91190  -0.00027   0.00005   0.00000   0.00005   1.91195
   R13        1.90709   0.00038   0.00003   0.00000   0.00003   1.90712
   R14        2.05790  -0.00036   0.00009   0.00000   0.00009   2.05799
   R15        2.88047   0.00018  -0.00001   0.00000  -0.00001   2.88045
   R16        3.86688   0.00029   0.00032   0.00000   0.00032   3.86720
   R17        2.87574  -0.00023   0.00003   0.00000   0.00003   2.87577
   R18        2.78087  -0.00038   0.00021   0.00000   0.00021   2.78107
   R19        2.04920   0.00001  -0.00001   0.00000  -0.00001   2.04920
   R20        2.05338  -0.00049   0.00001   0.00000   0.00001   2.05339
   R21        2.05349  -0.00032   0.00004   0.00000   0.00004   2.05353
   R22        1.91282   0.00033  -0.00017   0.00000  -0.00017   1.91265
   R23        3.04144   0.00014  -0.00017   0.00000  -0.00017   3.04127
   R24        2.28814   0.00013   0.00023   0.00000   0.00023   2.28838
   R25        4.26760  -0.00075   0.00270   0.00000   0.00270   4.27030
   R26        2.47915  -0.00042  -0.00018   0.00000  -0.00018   2.47897
   R27        1.91033  -0.00017   0.00006   0.00000   0.00006   1.91040
   R28        3.84983  -0.00098   0.00279   0.00000   0.00279   3.85262
   R29        1.81191   0.00029   0.00004   0.00000   0.00004   1.81196
   R30        4.32346   0.00131  -0.00484   0.00000  -0.00484   4.31861
    A1        1.93476   0.00058   0.00150   0.00000   0.00151   1.93627
    A2        1.90350  -0.00008   0.00267   0.00000   0.00267   1.90617
    A3        1.94590  -0.00051  -0.00880   0.00000  -0.00880   1.93711
    A4        1.88305  -0.00019   0.00114   0.00000   0.00115   1.88420
    A5        1.89512  -0.00007   0.00074   0.00000   0.00074   1.89586
    A6        1.90015   0.00028   0.00305   0.00000   0.00305   1.90320
    A7        1.91957  -0.00072  -0.00839   0.00000  -0.00839   1.91118
    A8        1.94044  -0.00147  -0.00364   0.00000  -0.00364   1.93681
    A9        1.90456   0.00050   0.00744   0.00000   0.00744   1.91200
   A10        1.86272   0.00243   0.00115   0.00000   0.00116   1.86388
   A11        1.90315  -0.00068   0.00346   0.00000   0.00346   1.90661
   A12        1.93284  -0.00004  -0.00024   0.00000  -0.00025   1.93259
   A13        2.11554   0.00274  -0.00229   0.00000  -0.00228   2.11325
   A14        2.09239  -0.00157   0.00056   0.00000   0.00056   2.09295
   A15        2.07451  -0.00117   0.00144   0.00000   0.00144   2.07595
   A16        2.03055   0.00035  -0.00409   0.00000  -0.00409   2.02646
   A17        1.98409   0.00065  -0.00027   0.00000  -0.00027   1.98381
   A18        1.92455  -0.00041   0.00227   0.00000   0.00227   1.92682
   A19        1.91893   0.00002  -0.00136   0.00000  -0.00136   1.91757
   A20        1.84744   0.00005  -0.00011   0.00000  -0.00011   1.84733
   A21        1.90878   0.00029  -0.00066   0.00000  -0.00066   1.90812
   A22        2.34434  -0.00042   0.00012   0.00000   0.00012   2.34446
   A23        1.82306  -0.00024  -0.00065   0.00000  -0.00065   1.82241
   A24        1.87839  -0.00037   0.00009   0.00000   0.00009   1.87848
   A25        1.61266   0.00003   0.00094   0.00000   0.00094   1.61360
   A26        2.00396  -0.00037   0.00070   0.00000   0.00070   2.00465
   A27        1.97153   0.00019   0.00043   0.00000   0.00043   1.97197
   A28        1.77229   0.00064  -0.00009   0.00000  -0.00009   1.77220
   A29        1.86867   0.00046  -0.00001   0.00000  -0.00001   1.86865
   A30        1.90833  -0.00004  -0.00011   0.00000  -0.00011   1.90822
   A31        1.94422   0.00008  -0.00023   0.00000  -0.00023   1.94399
   A32        1.95060   0.00013   0.00038   0.00000   0.00038   1.95098
   A33        1.86304   0.00000   0.00011   0.00000   0.00011   1.86314
   A34        1.88430   0.00009  -0.00041   0.00000  -0.00041   1.88389
   A35        1.91032  -0.00026   0.00024   0.00000   0.00024   1.91056
   A36        1.16442  -0.00021   0.00003   0.00000   0.00003   1.16446
   A37        1.95851  -0.00078   0.00029   0.00000   0.00029   1.95881
   A38        2.11832   0.00032   0.00025   0.00000   0.00025   2.11857
   A39        2.08277  -0.00137  -0.00020   0.00000  -0.00020   2.08258
   A40        2.08095   0.00104  -0.00006   0.00000  -0.00006   2.08089
   A41        1.90877   0.00010   0.00001   0.00000   0.00001   1.90877
   A42        2.00055  -0.00058   0.00069   0.00000   0.00069   2.00124
   A43        1.78611   0.00020  -0.00124   0.00000  -0.00124   1.78487
   A44        2.00405   0.00005   0.00028   0.00000   0.00028   2.00432
   A45        1.98940  -0.00089  -0.00010   0.00000  -0.00010   1.98930
   A46        1.56825   0.00222  -0.00669   0.00000  -0.00669   1.56156
   A47        1.65122   0.00112  -0.00165   0.00000  -0.00167   1.64956
   A48        1.33187   0.00075  -0.00075   0.00000  -0.00075   1.33112
   A49        1.81635   0.00075   0.00832   0.00000   0.00832   1.82467
   A50        1.63481   0.00022   0.00035   0.00000   0.00034   1.63514
   A51        2.90012   0.00297  -0.00744   0.00000  -0.00744   2.89268
   A52        3.23070   0.00196  -0.00516   0.00000  -0.00515   3.22555
    D1       -0.99402   0.00079  -0.00250   0.00000  -0.00251  -0.99653
    D2       -3.05333  -0.00084   0.00352   0.00000   0.00352  -3.04981
    D3        1.09292  -0.00017   0.00118   0.00000   0.00118   1.09410
    D4       -3.06485   0.00072  -0.00650   0.00000  -0.00650  -3.07135
    D5        1.15903  -0.00091  -0.00048   0.00000  -0.00047   1.15856
    D6       -0.97790  -0.00024  -0.00282   0.00000  -0.00282  -0.98072
    D7        1.11952   0.00075  -0.00650   0.00000  -0.00651   1.11301
    D8       -0.93979  -0.00089  -0.00048   0.00000  -0.00048  -0.94027
    D9       -3.07672  -0.00022  -0.00282   0.00000  -0.00282  -3.07954
   D10       -1.79470  -0.00064   0.02368   0.00000   0.02368  -1.77101
   D11        1.30476  -0.00076   0.01647   0.00000   0.01647   1.32123
   D12        0.31209  -0.00136   0.01530   0.00000   0.01530   0.32739
   D13       -2.87164  -0.00149   0.00809   0.00000   0.00809  -2.86355
   D14        2.40068  -0.00039   0.01755   0.00000   0.01755   2.41824
   D15       -0.78305  -0.00052   0.01035   0.00000   0.01034  -0.77270
   D16       -2.58111   0.00024  -0.01511   0.00000  -0.01511  -2.59622
   D17       -0.55052   0.00006  -0.01473   0.00000  -0.01473  -0.56525
   D18        1.60868   0.00045  -0.00360   0.00000  -0.00360   1.60509
   D19       -2.64391   0.00028  -0.00321   0.00000  -0.00322  -2.64713
   D20       -0.46062  -0.00015  -0.00831   0.00000  -0.00831  -0.46893
   D21        1.56997  -0.00032  -0.00793   0.00000  -0.00793   1.56204
   D22       -0.03499  -0.00354  -0.00568   0.00000  -0.00568  -0.04067
   D23       -3.13487  -0.00340   0.00148   0.00000   0.00148  -3.13338
   D24        0.08091  -0.00005   0.00910   0.00000   0.00910   0.09001
   D25       -3.10183  -0.00008   0.00195   0.00000   0.00195  -3.09988
   D26        1.87931  -0.00288  -0.03924   0.00000  -0.03923   1.84007
   D27       -2.58693  -0.00192  -0.03145   0.00000  -0.03145  -2.61838
   D28       -1.33494   0.00051  -0.00093   0.00000  -0.00093  -1.33587
   D29        0.71998   0.00053  -0.00100   0.00000  -0.00100   0.71898
   D30        2.86305   0.00034  -0.00059   0.00000  -0.00059   2.86246
   D31        1.09295   0.00018  -0.00055   0.00000  -0.00055   1.09240
   D32       -3.13531   0.00020  -0.00062   0.00000  -0.00062  -3.13593
   D33       -0.99224   0.00001  -0.00021   0.00000  -0.00021  -0.99245
   D34        2.90618   0.00085  -0.00008   0.00000  -0.00008   2.90610
   D35       -1.32208   0.00087  -0.00015   0.00000  -0.00015  -1.32224
   D36        0.82098   0.00068   0.00026   0.00000   0.00026   0.82124
   D37        0.75650   0.00037  -0.00099   0.00000  -0.00099   0.75551
   D38        2.81142   0.00039  -0.00106   0.00000  -0.00106   2.81036
   D39       -1.32870   0.00020  -0.00064   0.00000  -0.00064  -1.32934
   D40        0.29279  -0.00043   0.00131   0.00000   0.00131   0.29410
   D41       -1.80714  -0.00065   0.00116   0.00000   0.00116  -1.80598
   D42        2.45261  -0.00036   0.00022   0.00000   0.00022   2.45283
   D43        1.56586  -0.00009  -0.00091   0.00000  -0.00091   1.56495
   D44       -1.52407   0.00011  -0.00064   0.00000  -0.00064  -1.52471
   D45       -2.62701  -0.00010  -0.00178   0.00000  -0.00178  -2.62879
   D46        0.56625   0.00009  -0.00151   0.00000  -0.00151   0.56474
   D47       -0.91421   0.00015  -0.00056   0.00000  -0.00056  -0.91477
   D48        2.27905   0.00034  -0.00029   0.00000  -0.00029   2.27876
   D49       -0.42322   0.00025  -0.00072   0.00000  -0.00072  -0.42394
   D50        2.77004   0.00044  -0.00045   0.00000  -0.00045   2.76959
   D51        0.88658  -0.00053   0.00093   0.00000   0.00093   0.88751
   D52       -1.39257  -0.00019  -0.00006   0.00000  -0.00006  -1.39263
   D53       -1.22223  -0.00075   0.00142   0.00000   0.00142  -1.22081
   D54        2.78180  -0.00041   0.00043   0.00000   0.00043   2.78223
   D55        2.83797  -0.00075   0.00022   0.00000   0.00022   2.83819
   D56        0.55882  -0.00041  -0.00077   0.00000  -0.00077   0.55805
   D57        0.09821  -0.00025   0.00174   0.00000   0.00174   0.09996
   D58       -3.09499  -0.00051   0.00147   0.00000   0.00147  -3.09352
   D59       -2.87681   0.00202  -0.00688   0.00000  -0.00688  -2.88369
   D60        0.17567   0.00006  -0.00172   0.00000  -0.00172   0.17395
   D61        1.75330   0.00030  -0.00357   0.00000  -0.00357   1.74972
   D62       -0.09013   0.00046  -0.00172   0.00000  -0.00172  -0.09185
   D63        3.10201   0.00067  -0.00146   0.00000  -0.00146   3.10055
   D64       -0.41141   0.00024   0.00126   0.00000   0.00126  -0.41015
   D65       -2.21953  -0.00048  -0.00722   0.00000  -0.00722  -2.22675
   D66        1.65676   0.00044   0.00104   0.00000   0.00104   1.65780
   D67       -0.15136  -0.00028  -0.00744   0.00000  -0.00744  -0.15880
   D68       -2.64316   0.00060   0.00033   0.00000   0.00033  -2.64282
   D69        1.83191  -0.00012  -0.00815   0.00000  -0.00815   1.82376
         Item               Value     Threshold  Converged?
 Maximum Force            0.003540     0.000450     NO 
 RMS     Force            0.000880     0.000300     NO 
 Maximum Displacement     0.185548     0.001800     NO 
 RMS     Displacement     0.040603     0.001200     NO 
 Predicted change in Energy=-1.707078D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 06:24:57 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.086730    2.132037    1.495408
      2          6           0       -4.048667    0.954505    1.345412
      3          1           0       -2.085631    1.787312    1.727530
      4          1           0       -3.420469    2.763966    2.311523
      5          1           0       -3.048023    2.721548    0.583488
      6          6           0       -3.535717    0.016567    0.275345
      7          8           0       -4.011881    0.021770   -0.847429
      8          8           0       -2.534349   -0.774459    0.531162
      9          1           0       -2.243071   -0.744109    1.445628
     10          7           0       -5.375128    1.411409    0.909077
     11          1           0       -4.117403    0.418319    2.288983
     12          1           0       -6.096270    0.807082    1.281104
     13          1           0       -5.562959    2.328680    1.285676
     14          1           0       -5.674285    4.570774   -0.858384
     15          6           0       -5.961635    4.155577   -1.823296
     16          1           0       -7.776039    5.233654   -2.196658
     17          1           0       -6.346273    6.185623   -2.488743
     18          6           0       -6.769384    5.190708   -2.597531
     19          1           0       -7.187786    2.627559   -2.414569
     20          8           0       -4.169263    2.654649   -2.309432
     21          6           0       -4.643923    3.756816   -2.471734
     22          7           0       -6.710921    2.914662   -1.569239
     23          1           0       -7.443176    3.096996   -0.896517
     24          8           0       -3.979315    4.643337   -3.174037
     25          1           0       -6.839692    4.940454   -3.652664
     26          1           0       -4.439520    5.477202   -3.284805
     27         29           0       -5.550961    1.290486   -1.153399
     28         17           0       -6.541478   -0.010213   -2.750179
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527875   0.000000
     3  H    1.083935   2.166354   0.000000
     4  H    1.084786   2.145262   1.754051   0.000000
     5  H    1.086563   2.168929   1.762903   1.768225   0.000000
     6  C    2.483014   1.512577   2.710558   3.421623   2.765813
     7  O    3.286033   2.383254   3.668513   4.224735   3.203958
     8  O    3.111690   2.438336   2.862746   4.058984   3.533931
     9  H    2.997742   2.481030   2.551930   3.800346   3.660876
    10  N    2.469788   1.469234   3.410565   2.759883   2.690332
    11  H    2.151483   1.087450   2.513458   2.447097   3.058946
    12  H    3.295263   2.053910   4.152754   3.471465   3.666559
    13  H    2.492862   2.045728   3.546847   2.414974   2.640514
    14  H    4.264178   4.536160   5.226189   4.288654   3.520779
    15  C    4.834623   4.893569   5.765453   5.048845   4.042052
    16  H    6.726143   6.689595   7.723812   6.737510   6.032746
    17  H    6.552071   6.880722   7.434727   6.581080   5.684793
    18  C    6.298377   6.394882   7.226812   6.418966   5.483080
    19  H    5.687892   5.175967   6.625329   6.045430   5.112222
    20  O    3.990214   4.032730   4.625025   4.682507   3.103328
    21  C    4.561028   4.772618   5.296945   5.036084   3.599036
    22  N    4.810335   4.407381   5.790761   5.090197   4.253040
    23  H    5.062713   4.597739   6.107715   5.156025   4.652821
    24  O    5.376528   5.834185   5.980659   5.825437   4.321988
    25  H    6.962368   6.975556   7.841549   7.211083   6.102892
    26  H    5.989207   6.484324   6.654290   6.302301   4.949099
    27  Cu   3.714407   2.934933   4.533773   4.326179   3.365920
    28  Cl   5.877885   4.890671   6.567766   6.561829   5.547980
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219582   0.000000
     8  O    1.301500   2.172003   0.000000
     9  H    1.902400   2.995559   0.960215   0.000000
    10  N    2.393874   2.621993   3.604284   3.839782   0.000000
    11  H    2.134128   3.163142   2.649286   2.361273   2.114767
    12  H    2.862323   3.080915   3.968748   4.156970   1.011761
    13  H    3.236718   3.503970   4.401277   4.526508   1.009204
    14  H    5.157481   4.843257   6.353074   6.732732   3.632492
    15  C    5.236485   4.673566   6.449420   6.965666   3.916671
    16  H    7.163039   6.569097   8.426965   8.922647   5.479007
    17  H    7.320974   6.792376   8.490780   8.963076   5.939816
    18  C    6.744016   6.114295   7.956599   8.488622   5.340726
    19  H    5.233596   4.396867   6.473449   7.121761   3.976351
    20  O    3.747256   3.015671   4.743491   5.418694   3.654935
    21  C    4.771166   4.121700   5.830965   6.431807   4.179172
    22  N    4.677966   4.021772   5.955255   6.514424   3.191577
    23  H    5.111804   4.607950   6.412723   6.876105   3.221520
    24  O    5.788093   5.174268   6.720785   7.306191   5.391241
    25  H    7.112676   6.329242   8.288584   8.912675   5.950511
    26  H    6.581037   5.990443   7.567995   8.118256   5.915630
    27  Cu   2.779458   2.017926   4.025133   4.672971   2.073487
    28  Cl   4.264870   3.165492   5.235299   6.051422   4.095307
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.254522   0.000000
    13  H    2.597255   1.612359   0.000000
    14  H    5.438077   4.349811   3.104250   0.000000
    15  C    5.854838   4.568133   3.627974   1.089042   0.000000
    16  H    7.529545   5.874606   5.046112   2.578325   2.143295
    17  H    7.813855   6.572895   5.453056   2.391104   2.170680
    18  C    7.327123   5.891780   4.972521   2.146671   1.524269
    19  H    6.035842   4.261870   4.052308   2.913499   2.046434
    20  O    5.113637   4.474237   3.869553   2.835871   2.387826
    21  C    5.838426   4.989392   4.123388   2.080162   1.521791
    22  N    5.276736   3.597797   3.132368   2.079095   1.471681
    23  H    5.327615   3.435097   2.981189   2.302705   2.043154
    24  O    6.907564   6.248730   5.268264   2.870616   2.447857
    25  H    7.947562   6.479159   5.730498   3.050056   2.175685
    26  H    7.534133   6.738127   5.662561   2.869456   2.489886
    27  Cu   3.829590   2.541229   2.650863   3.295835   2.970885
    28  Cl   5.608292   4.137321   4.766135   5.031535   4.306871
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742352   0.000000
    18  C    1.084389   1.086606   0.000000
    19  H    2.680533   3.656975   2.603511   0.000000
    20  O    4.435405   4.152024   3.643518   3.020475   0.000000
    21  C    3.473740   2.966039   2.566994   2.783834   1.210957
    22  N    2.627899   3.417256   2.498237   1.012131   2.659985
    23  H    2.523187   3.643899   2.780482   1.609371   3.593119
    24  O    3.964701   2.907019   2.901113   3.864510   2.176811
    25  H    1.755752   1.774436   1.086681   2.646419   3.763027
    26  H    3.517917   2.184327   2.445954   4.053485   2.998532
    27  Cu   4.646281   5.135954   4.333798   2.461200   2.259744
    28  Cl   5.415594   6.204420   5.208149   2.736455   3.594878
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.407531   0.000000
    23  H    3.279099   1.010939   0.000000
    24  O    1.311813   3.609067   4.424545   0.000000
    25  H    2.759891   2.908793   3.370293   2.915325   0.000000
    26  H    1.913790   3.830018   4.515667   0.958847   2.486815
    27  Cu   2.939985   2.038719   2.628676   4.218372   4.607539
    28  Cl   4.227145   3.158832   3.728789   5.329152   5.041082
                   26         27         28
    26  H    0.000000
    27  Cu   4.827709   0.000000
    28  Cl   5.900489   2.285312   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.51D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.111934    2.465583   -0.421299
      2          6           0       -2.457062    1.034935   -0.831828
      3          1           0       -2.896679    2.892452    0.192602
      4          1           0       -2.012731    3.078245   -1.310998
      5          1           0       -1.179774    2.496377    0.136148
      6          6           0       -2.694357    0.197849    0.405455
      7          8           0       -1.838119   -0.562648    0.824837
      8          8           0       -3.805577    0.323929    1.071185
      9          1           0       -4.439475    0.912980    0.655007
     10          7           0       -1.341599    0.412612   -1.557848
     11          1           0       -3.358251    1.038365   -1.440427
     12          1           0       -1.689720   -0.251872   -2.236770
     13          1           0       -0.844029    1.112779   -2.087643
     14          1           0        2.029253    1.668291   -1.052257
     15          6           0        2.421724    0.790683   -0.540611
     16          1           0        4.133578    0.354180   -1.754174
     17          1           0        4.389954    1.696409   -0.673209
     18          6           0        3.929340    0.715447   -0.752339
     19          1           0        2.197655   -1.228325   -0.788185
     20          8           0        0.927206    0.540478    1.304796
     21          6           0        1.987151    0.970000    0.906746
     22          7           0        1.708603   -0.385900   -1.063064
     23          1           0        1.739281   -0.375105   -2.073480
     24          8           0        2.749663    1.653743    1.726455
     25          1           0        4.401961    0.035602   -0.048552
     26          1           0        3.585643    1.926960    1.344516
     27         29           0       -0.144329   -0.681020   -0.265617
     28         17           0        0.285017   -2.852102    0.304223
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6825236      0.3728102      0.3047712
 Leave Link  202 at Thu Jul 15 06:24:57 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.5319419745 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2220
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    295.284 Ang**2
 GePol: Cavity volume                                =    306.010 Ang**3
 Leave Link  301 at Thu Jul 15 06:24:58 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.20D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 06:25:00 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 06:25:00 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001807   -0.001374   -0.001257 Ang=  -0.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981    0.004442    0.003236    0.002857 Ang=   0.71 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.97D-01
 Max alpha theta=  1.392 degrees.
 Max  beta theta=  1.394 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Thu Jul 15 06:25:19 2021, MaxMem=  4294967296 cpu:       274.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14785200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2209.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   1958    747.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2209.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.07D-10 for   1859   1809.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for      2.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.01D-15 for   1981    598.
 Iteration    2 A^-1*A deviation from unit magnitude is 7.77D-16 for     53.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.43D-16 for   1717    181.
 E= -2747.58382332341    
 DIIS: error= 2.54D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58382332341     IErMin= 1 ErrMin= 2.54D-04
 ErrMax= 2.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-05 BMatP= 8.43D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.583 Goal=   None    Shift=    0.000
 Gap=   124.333 Goal=   None    Shift=    0.000
 RMSDP=8.93D-05 MaxDP=1.32D-02              OVMax= 2.16D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.82D-05    CP:  1.00D+00
 E= -2747.58382421041     Delta-E=       -0.000000887002 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58382421041     IErMin= 2 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 8.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-04 0.100D+01
 Coeff:      0.759D-04 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.41D-06 MaxDP=5.09D-04 DE=-8.87D-07 OVMax= 4.78D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.87D-06    CP:  1.00D+00  1.03D+00
 E= -2747.58382421569     Delta-E=       -0.000000005281 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58382421569     IErMin= 2 ErrMin= 4.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 8.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.900D-03 0.509D+00 0.491D+00
 Coeff:     -0.900D-03 0.509D+00 0.491D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=1.94D-04 DE=-5.28D-09 OVMax= 3.25D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.04D+00  7.04D-01
 E= -2747.58382423334     Delta-E=       -0.000000017651 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58382423334     IErMin= 4 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 8.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-03 0.105D+00 0.162D+00 0.733D+00
 Coeff:     -0.293D-03 0.105D+00 0.162D+00 0.733D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.22D-07 MaxDP=8.06D-05 DE=-1.77D-08 OVMax= 7.26D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  1.00D+00  1.04D+00  6.99D-01  1.02D+00
 E= -2747.58382423373     Delta-E=       -0.000000000387 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58382423373     IErMin= 5 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 2.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.816D-05-0.339D-01-0.208D-02 0.344D+00 0.692D+00
 Coeff:      0.816D-05-0.339D-01-0.208D-02 0.344D+00 0.692D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.56D-05 DE=-3.87D-10 OVMax= 2.53D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.00D+00  1.04D+00  6.93D-01  1.15D+00  8.18D-01
 E= -2747.58382423378     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58382423378     IErMin= 6 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 5.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-04-0.207D-01-0.867D-02 0.120D+00 0.321D+00 0.588D+00
 Coeff:      0.178D-04-0.207D-01-0.867D-02 0.120D+00 0.321D+00 0.588D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=1.63D-05 DE=-4.73D-11 OVMax= 1.51D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.68D-08    CP:  1.00D+00  1.04D+00  7.09D-01  1.11D+00  9.38D-01
                    CP:  5.37D-01
 E= -2747.58382423381     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58382423381     IErMin= 7 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 4.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-05-0.286D-02-0.306D-02-0.107D-01 0.752D-02 0.225D+00
 Coeff-Com:  0.784D+00
 Coeff:      0.632D-05-0.286D-02-0.306D-02-0.107D-01 0.752D-02 0.225D+00
 Coeff:      0.784D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=6.53D-06 DE=-3.46D-11 OVMax= 1.95D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.04D+00  7.07D-01  1.12D+00  9.27D-01
                    CP:  6.69D-01  1.16D+00
 E= -2747.58382423388     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 8.94D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58382423388     IErMin= 8 ErrMin= 8.94D-08
 ErrMax= 8.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.476D-05 0.708D-02 0.236D-02-0.512D-01-0.123D+00-0.120D+00
 Coeff-Com:  0.317D+00 0.968D+00
 Coeff:     -0.476D-05 0.708D-02 0.236D-02-0.512D-01-0.123D+00-0.120D+00
 Coeff:      0.317D+00 0.968D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=6.84D-06 DE=-7.19D-11 OVMax= 2.69D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.04D+00  7.09D-01  1.11D+00  9.74D-01
                    CP:  6.00D-01  1.75D+00  1.80D+00
 E= -2747.58382423392     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 8.24D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58382423392     IErMin= 9 ErrMin= 8.24D-08
 ErrMax= 8.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-12 BMatP= 9.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.842D-05 0.397D-02 0.384D-02 0.107D-01-0.213D-01-0.286D+00
 Coeff-Com: -0.100D+01 0.103D+00 0.219D+01
 Coeff:     -0.842D-05 0.397D-02 0.384D-02 0.107D-01-0.213D-01-0.286D+00
 Coeff:     -0.100D+01 0.103D+00 0.219D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.71D-05 DE=-3.55D-11 OVMax= 7.27D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.00D+00  1.04D+00  7.12D-01  1.10D+00  1.01D+00
                    CP:  6.07D-01  2.69D+00  3.00D+00  2.72D+00
 E= -2747.58382423385     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 4.99D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2747.58382423392     IErMin=10 ErrMin= 4.99D-08
 ErrMax= 4.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 6.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-05-0.653D-02-0.179D-02 0.599D-01 0.127D+00 0.317D-01
 Coeff-Com: -0.636D+00-0.113D+01 0.819D+00 0.173D+01
 Coeff:      0.223D-05-0.653D-02-0.179D-02 0.599D-01 0.127D+00 0.317D-01
 Coeff:     -0.636D+00-0.113D+01 0.819D+00 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.96D-05 DE= 6.82D-11 OVMax= 9.80D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.58D-08    CP:  1.00D+00  1.04D+00  7.21D-01  1.09D+00  1.05D+00
                    CP:  4.71D-01  3.00D+00  3.00D+00  3.00D+00  2.96D+00
 E= -2747.58382423391     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 9 EnMin= -2747.58382423392     IErMin=11 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 3.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-05-0.380D-02-0.162D-02 0.260D-01 0.624D-01 0.629D-01
 Coeff-Com: -0.103D+00-0.569D+00 0.724D-02 0.796D+00 0.723D+00
 Coeff:      0.259D-05-0.380D-02-0.162D-02 0.260D-01 0.624D-01 0.629D-01
 Coeff:     -0.103D+00-0.569D+00 0.724D-02 0.796D+00 0.723D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.33D-08 MaxDP=4.19D-06 DE=-5.82D-11 OVMax= 2.10D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.04D+00  7.21D-01  1.08D+00  1.06D+00
                    CP:  4.67D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00
 E= -2747.58382423391     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 7.08D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 9 EnMin= -2747.58382423392     IErMin=12 ErrMin= 7.08D-09
 ErrMax= 7.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-14 BMatP= 5.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-06 0.341D-03-0.314D-04-0.458D-02-0.914D-02 0.654D-02
 Coeff-Com:  0.889D-01 0.558D-01-0.115D+00-0.131D+00 0.138D+00 0.969D+00
 Coeff:      0.138D-06 0.341D-03-0.314D-04-0.458D-02-0.914D-02 0.654D-02
 Coeff:      0.889D-01 0.558D-01-0.115D+00-0.131D+00 0.138D+00 0.969D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.64D-09 MaxDP=8.45D-07 DE= 1.82D-12 OVMax= 4.56D-07

 Error on total polarization charges =  0.01480
 SCF Done:  E(UBHandHLYP) =  -2747.58382423     A.U. after   12 cycles
            NFock= 12  Conv=0.66D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739142827451D+03 PE=-9.656057751333D+03 EE= 2.594799157673D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 15 06:27:42 2021, MaxMem=  4294967296 cpu:      2114.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12062828D+03


 **** Warning!!: The largest beta MO coefficient is  0.12126648D+03

 Leave Link  801 at Thu Jul 15 06:27:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 06:27:44 2021, MaxMem=  4294967296 cpu:        36.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 06:27:45 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 06:32:50 2021, MaxMem=  4294967296 cpu:      4546.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.57D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.91D+00 5.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-03 6.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.42D-05 6.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-07 4.45D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-09 4.87D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-11 4.90D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-13 3.35D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.62D-15 6.29D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-16 1.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 06:53:21 2021, MaxMem=  4294967296 cpu:     18600.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Thu Jul 15 06:53:37 2021, MaxMem=  4294967296 cpu:       225.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 06:53:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 06:57:31 2021, MaxMem=  4294967296 cpu:      3514.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.93084909D-03 5.52804244D+00-4.91740111D+00
 Polarizability= 1.70000905D+02-1.53535086D+00 1.58447944D+02
                -3.70817125D+00-4.76396005D+00 1.38546929D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000160293    0.000534868    0.000072994
      2        6          -0.000486909   -0.000785871    0.000323221
      3        1           0.000146432    0.000332712    0.000177366
      4        1          -0.000077418   -0.000050481   -0.000225095
      5        1           0.000377002   -0.000166541    0.000669543
      6        6           0.000391215    0.001005882   -0.000537061
      7        8          -0.000798202   -0.001292952    0.000570747
      8        8          -0.000250250   -0.000348196    0.000212928
      9        1           0.000384306   -0.000144653    0.000316880
     10        7           0.000031433    0.002033620    0.000812569
     11        1           0.000147052    0.000075331   -0.000850330
     12        1           0.000350929   -0.000000742   -0.000051262
     13        1          -0.000185970    0.000059881    0.000656215
     14        1          -0.001333537   -0.000210942   -0.000070378
     15        6           0.000320591   -0.000235236   -0.001072236
     16        1           0.000281705    0.000670126    0.000678765
     17        1           0.000334300   -0.000606766   -0.001060941
     18        6           0.000143042    0.000000054   -0.000729413
     19        1          -0.000772779   -0.000060847   -0.000450123
     20        8          -0.000810969   -0.000255396    0.000035628
     21        6           0.001311944    0.000677906    0.001290921
     22        7          -0.000826322   -0.000390803    0.000541617
     23        1           0.001355927   -0.000510953    0.001124726
     24        8          -0.000173350   -0.000032400   -0.000057556
     25        1          -0.000528624   -0.000120028    0.000459144
     26        1          -0.000148530    0.000354219    0.000765682
     27       29           0.001241989   -0.000023631   -0.002670998
     28       17          -0.000585300   -0.000508162   -0.000933552
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002670998 RMS     0.000693669
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 06:57:32 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005322178 RMS     0.000989065
 Search for a local minimum.
 Step number  24 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .98907D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1
 ITU=  0  0  1  0
     Eigenvalues ---   -0.00140   0.00196   0.00216   0.00295   0.00364
     Eigenvalues ---    0.00496   0.00784   0.01174   0.01304   0.01514
     Eigenvalues ---    0.01836   0.02456   0.02718   0.03297   0.03680
     Eigenvalues ---    0.03876   0.03977   0.04135   0.04240   0.04521
     Eigenvalues ---    0.04739   0.04785   0.04930   0.05046   0.05385
     Eigenvalues ---    0.05409   0.05759   0.05937   0.06428   0.06795
     Eigenvalues ---    0.07027   0.07784   0.08479   0.09357   0.11198
     Eigenvalues ---    0.12203   0.12827   0.13271   0.13298   0.15372
     Eigenvalues ---    0.15638   0.15867   0.16407   0.17277   0.17567
     Eigenvalues ---    0.17976   0.18342   0.19381   0.20611   0.21422
     Eigenvalues ---    0.22544   0.23461   0.24348   0.27575   0.27961
     Eigenvalues ---    0.31202   0.31798   0.33411   0.33905   0.35609
     Eigenvalues ---    0.35900   0.36012   0.36102   0.36195   0.36443
     Eigenvalues ---    0.36848   0.37038   0.38151   0.45142   0.47386
     Eigenvalues ---    0.48252   0.49475   0.52499   0.55801   0.56157
     Eigenvalues ---    0.86098   0.86709   2.46289
 Eigenvalue     1 is  -1.40D-03 should be greater than     0.000000 Eigenvector:
                          D16       D10       D17       D14       D20
   1                   -0.29779   0.29651  -0.29584   0.26299  -0.26278
                          D21       D11       D12       D15       D18
   1                   -0.26082   0.25799   0.22494   0.22447  -0.21491
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.22277105D-03 EMin=-1.40488803D-03
 Quintic linear search produced a step of -0.18774.
 Iteration  1 RMS(Cart)=  0.20929579 RMS(Int)=  0.02459114
 Iteration  2 RMS(Cart)=  0.06099677 RMS(Int)=  0.00167410
 Iteration  3 RMS(Cart)=  0.00293914 RMS(Int)=  0.00058892
 Iteration  4 RMS(Cart)=  0.00000726 RMS(Int)=  0.00058892
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00058892
 ITry= 1 IFail=0 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88727   0.00089   0.00012   0.00473   0.00485   2.89212
    R2        2.04834   0.00007   0.00004   0.00310   0.00314   2.05148
    R3        2.04995  -0.00019  -0.00001  -0.00036  -0.00037   2.04958
    R4        2.05331  -0.00065  -0.00015   0.00025   0.00010   2.05340
    R5        2.85836   0.00216   0.00021   0.00597   0.00618   2.86454
    R6        2.77645   0.00007   0.00005   0.00503   0.00508   2.78153
    R7        2.05498  -0.00078   0.00001   0.00073   0.00074   2.05572
    R8        2.30468   0.00174   0.00007   0.00137   0.00144   2.30611
    R9        2.45948   0.00050   0.00002   0.00216   0.00218   2.46166
   R10        3.81333  -0.00031  -0.00050  -0.03509  -0.03559   3.77774
   R11        1.81454   0.00040  -0.00003  -0.00207  -0.00210   1.81245
   R12        1.91195  -0.00026  -0.00001  -0.00127  -0.00128   1.91067
   R13        1.90712   0.00033  -0.00001  -0.00124  -0.00124   1.90588
   R14        2.05799  -0.00048  -0.00002  -0.00124  -0.00126   2.05673
   R15        2.88045   0.00017   0.00000  -0.00072  -0.00072   2.87973
   R16        3.86720   0.00023  -0.00006   0.01176   0.01167   3.87887
   R17        2.87577  -0.00022  -0.00001  -0.00191  -0.00238   2.87339
   R18        2.78107  -0.00015  -0.00004  -0.00121  -0.00135   2.77972
   R19        2.04920   0.00000   0.00000  -0.00021  -0.00021   2.04898
   R20        2.05339  -0.00051   0.00000  -0.00047  -0.00047   2.05292
   R21        2.05353  -0.00040  -0.00001  -0.00157  -0.00157   2.05196
   R22        1.91265   0.00033   0.00003   0.00117   0.00152   1.91417
   R23        3.04127   0.00017   0.00003   0.00555   0.00559   3.04686
   R24        2.28838   0.00020  -0.00004  -0.00255  -0.00310   2.28527
   R25        4.27030  -0.00042  -0.00051  -0.04756  -0.04804   4.22225
   R26        2.47897  -0.00031   0.00003   0.00235   0.00238   2.48135
   R27        1.91040  -0.00020  -0.00001  -0.00034  -0.00032   1.91008
   R28        3.85262  -0.00067  -0.00052  -0.01263  -0.01261   3.84001
   R29        1.81196   0.00028  -0.00001   0.00004   0.00003   1.81199
   R30        4.31861   0.00120   0.00091   0.02824   0.02915   4.34776
    A1        1.93627   0.00041  -0.00028  -0.00778  -0.00844   1.92783
    A2        1.90617  -0.00029  -0.00050  -0.01914  -0.01976   1.88641
    A3        1.93711   0.00056   0.00165   0.04816   0.04970   1.98680
    A4        1.88420  -0.00013  -0.00022  -0.01727  -0.01790   1.86630
    A5        1.89586  -0.00041  -0.00014   0.00121   0.00074   1.89660
    A6        1.90320  -0.00017  -0.00057  -0.00689  -0.00731   1.89588
    A7        1.91118  -0.00006   0.00158   0.05690   0.05728   1.96846
    A8        1.93681  -0.00165   0.00068   0.03525   0.03422   1.97103
    A9        1.91200   0.00028  -0.00140  -0.04004  -0.04036   1.87163
   A10        1.86388   0.00250  -0.00022   0.01082   0.00779   1.87167
   A11        1.90661  -0.00107  -0.00065  -0.04280  -0.04270   1.86391
   A12        1.93259   0.00002   0.00005  -0.01882  -0.01845   1.91414
   A13        2.11325   0.00532   0.00043   0.02442   0.02441   2.13767
   A14        2.09295  -0.00281  -0.00011  -0.00693  -0.00747   2.08548
   A15        2.07595  -0.00251  -0.00027  -0.01522  -0.01593   2.06003
   A16        2.02646   0.00430   0.00077   0.04149   0.04226   2.06872
   A17        1.98381   0.00056   0.00005   0.00567   0.00572   1.98953
   A18        1.92682  -0.00039  -0.00043  -0.01783  -0.01829   1.90852
   A19        1.91757  -0.00023   0.00026  -0.00385  -0.00363   1.91393
   A20        1.84733   0.00003   0.00002   0.00496   0.00490   1.85223
   A21        1.90812   0.00019   0.00012  -0.00326  -0.00348   1.90464
   A22        2.34446  -0.00030  -0.00002  -0.01911  -0.01978   2.32468
   A23        1.82241  -0.00021   0.00012   0.01191   0.01216   1.83456
   A24        1.87848  -0.00030  -0.00002  -0.00674  -0.00638   1.87210
   A25        1.61360   0.00000  -0.00018  -0.01192  -0.01152   1.60208
   A26        2.00465  -0.00024  -0.00013  -0.01286  -0.01237   1.99228
   A27        1.97197   0.00019  -0.00008   0.00336   0.00338   1.97534
   A28        1.77220   0.00052   0.00002   0.03034   0.02977   1.80197
   A29        1.86865   0.00032   0.00000   0.00838   0.00753   1.87618
   A30        1.90822  -0.00005   0.00002  -0.00177  -0.00175   1.90648
   A31        1.94399   0.00012   0.00004   0.00163   0.00167   1.94567
   A32        1.95098   0.00014  -0.00007  -0.00266  -0.00273   1.94824
   A33        1.86314  -0.00001  -0.00002  -0.00322  -0.00324   1.85990
   A34        1.88389   0.00007   0.00008   0.01269   0.01277   1.89666
   A35        1.91056  -0.00027  -0.00004  -0.00629  -0.00635   1.90421
   A36        1.16446  -0.00014  -0.00001  -0.00440  -0.00445   1.16000
   A37        1.95881  -0.00043  -0.00006  -0.00410  -0.00752   1.95129
   A38        2.11857   0.00015  -0.00005   0.01117   0.00846   2.12703
   A39        2.08258  -0.00112   0.00004  -0.01201  -0.01072   2.07186
   A40        2.08089   0.00097   0.00001   0.00164   0.00292   2.08381
   A41        1.90877   0.00009   0.00000  -0.00054  -0.00063   1.90815
   A42        2.00124  -0.00026  -0.00013  -0.01575  -0.01703   1.98421
   A43        1.78487   0.00016   0.00023   0.02554   0.02664   1.81150
   A44        2.00432  -0.00008  -0.00005  -0.01763  -0.01749   1.98683
   A45        1.98930  -0.00070   0.00002  -0.00644  -0.00642   1.98288
   A46        1.56156   0.00225   0.00126   0.08117   0.08277   1.64434
   A47        1.64956   0.00077   0.00031   0.01074   0.01161   1.66116
   A48        1.33112   0.00044   0.00014   0.00981   0.00932   1.34044
   A49        1.82467   0.00050  -0.00156  -0.01466  -0.01650   1.80817
   A50        1.63514   0.00000  -0.00006  -0.00112  -0.00070   1.63445
   A51        2.89268   0.00269   0.00140   0.09098   0.09209   2.98477
   A52        3.22555   0.00138   0.00097   0.03691   0.03768   3.26323
    D1       -0.99653   0.00090   0.00047  -0.05773  -0.05645  -1.05298
    D2       -3.04981  -0.00115  -0.00066  -0.12736  -0.12872   3.10466
    D3        1.09410  -0.00027  -0.00022  -0.09981  -0.10005   0.99405
    D4       -3.07135   0.00099   0.00122  -0.01967  -0.01783  -3.08918
    D5        1.15856  -0.00106   0.00009  -0.08930  -0.09009   1.06846
    D6       -0.98072  -0.00018   0.00053  -0.06176  -0.06143  -1.04215
    D7        1.11301   0.00103   0.00122  -0.02894  -0.02682   1.08619
    D8       -0.94027  -0.00101   0.00009  -0.09857  -0.09908  -1.03935
    D9       -3.07954  -0.00014   0.00053  -0.07102  -0.07041   3.13323
   D10       -1.77101  -0.00075  -0.00445  -0.32123  -0.32624  -2.09726
   D11        1.32123  -0.00059  -0.00309  -0.26734  -0.27070   1.05053
   D12        0.32739  -0.00129  -0.00287  -0.24105  -0.24390   0.08349
   D13       -2.86355  -0.00113  -0.00152  -0.18716  -0.18836  -3.05191
   D14        2.41824  -0.00041  -0.00330  -0.28071  -0.28390   2.13433
   D15       -0.77270  -0.00025  -0.00194  -0.22682  -0.22836  -1.00107
   D16       -2.59622   0.00040   0.00284   0.30664   0.30947  -2.28675
   D17       -0.56525   0.00007   0.00276   0.29992   0.30273  -0.26253
   D18        1.60509  -0.00013   0.00068   0.21149   0.21216   1.81724
   D19       -2.64713  -0.00046   0.00060   0.20477   0.20541  -2.44172
   D20       -0.46893  -0.00036   0.00156   0.26694   0.26844  -0.20049
   D21        1.56204  -0.00068   0.00149   0.26022   0.26170   1.82374
   D22       -0.04067  -0.00272   0.00107   0.08152   0.08261   0.04194
   D23       -3.13338  -0.00287  -0.00028   0.02793   0.02763  -3.10576
   D24        0.09001  -0.00022  -0.00171  -0.10770  -0.10892  -0.01891
   D25       -3.09988   0.00016  -0.00037  -0.05384  -0.05470   3.12860
   D26        1.84007  -0.00208   0.00737   0.09994   0.10651   1.94659
   D27       -2.61838  -0.00139   0.00590   0.09177   0.09847  -2.51990
   D28       -1.33587   0.00050   0.00017   0.09628   0.09647  -1.23940
   D29        0.71898   0.00052   0.00019   0.09218   0.09239   0.81137
   D30        2.86246   0.00036   0.00011   0.08328   0.08341   2.94588
   D31        1.09240   0.00024   0.00010   0.06560   0.06567   1.15806
   D32       -3.13593   0.00026   0.00012   0.06151   0.06159  -3.07435
   D33       -0.99245   0.00010   0.00004   0.05261   0.05261  -0.93984
   D34        2.90610   0.00079   0.00002   0.09152   0.09123   2.99733
   D35       -1.32224   0.00081   0.00003   0.08743   0.08715  -1.23508
   D36        0.82124   0.00065  -0.00005   0.07853   0.07818   0.89942
   D37        0.75551   0.00038   0.00019   0.08768   0.08819   0.84369
   D38        2.81036   0.00040   0.00020   0.08359   0.08410   2.89447
   D39       -1.32934   0.00024   0.00012   0.07469   0.07513  -1.25421
   D40        0.29410  -0.00053  -0.00025  -0.08457  -0.08409   0.21001
   D41       -1.80598  -0.00063  -0.00022  -0.05393  -0.05439  -1.86038
   D42        2.45283  -0.00046  -0.00004  -0.04218  -0.04295   2.40988
   D43        1.56495   0.00007   0.00017   0.11205   0.11246   1.67741
   D44       -1.52471   0.00019   0.00012   0.09394   0.09421  -1.43050
   D45       -2.62879   0.00002   0.00033   0.10893   0.10941  -2.51938
   D46        0.56474   0.00014   0.00028   0.09081   0.09116   0.65589
   D47       -0.91477   0.00022   0.00011   0.10697   0.10741  -0.80736
   D48        2.27876   0.00034   0.00005   0.08886   0.08916   2.36791
   D49       -0.42394   0.00036   0.00013   0.11078   0.11090  -0.31303
   D50        2.76959   0.00048   0.00008   0.09267   0.09265   2.86224
   D51        0.88751  -0.00049  -0.00017  -0.07354  -0.07376   0.81375
   D52       -1.39263  -0.00023   0.00001  -0.03496  -0.03514  -1.42777
   D53       -1.22081  -0.00064  -0.00027  -0.06695  -0.06715  -1.28796
   D54        2.78223  -0.00038  -0.00008  -0.02837  -0.02853   2.75370
   D55        2.83819  -0.00071  -0.00004  -0.05909  -0.05927   2.77892
   D56        0.55805  -0.00045   0.00014  -0.02051  -0.02066   0.53740
   D57        0.09996  -0.00023  -0.00033  -0.14147  -0.14166  -0.04171
   D58       -3.09352  -0.00041  -0.00028  -0.12377  -0.12368   3.06598
   D59       -2.88369   0.00137   0.00129   0.13435   0.13522  -2.74847
   D60        0.17395   0.00000   0.00032   0.09744   0.09754   0.27149
   D61        1.74972  -0.00001   0.00067   0.10235   0.10304   1.85277
   D62       -0.09185   0.00052   0.00032   0.03255   0.03283  -0.05902
   D63        3.10055   0.00066   0.00027   0.01454   0.01486   3.11541
   D64       -0.41015   0.00030  -0.00024  -0.03286  -0.03302  -0.44317
   D65       -2.22675  -0.00022   0.00136  -0.01808  -0.01629  -2.24304
   D66        1.65780   0.00038  -0.00020  -0.01317  -0.01366   1.64414
   D67       -0.15880  -0.00015   0.00140   0.00161   0.00307  -0.15573
   D68       -2.64282   0.00050  -0.00006  -0.00059  -0.00093  -2.64375
   D69        1.82376  -0.00002   0.00153   0.01419   0.01581   1.83957
         Item               Value     Threshold  Converged?
 Maximum Force            0.005322     0.000450     NO 
 RMS     Force            0.000989     0.000300     NO 
 Maximum Displacement     1.196096     0.001800     NO 
 RMS     Displacement     0.259778     0.001200     NO 
 Predicted change in Energy=-2.750349D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 06:57:40 2021, MaxMem=  4294967296 cpu:       107.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.969525    1.877893    1.933052
      2          6           0       -4.021449    0.922750    1.364354
      3          1           0       -2.120791    1.321543    2.318596
      4          1           0       -3.410817    2.403164    2.773103
      5          1           0       -2.608548    2.610619    1.216435
      6          6           0       -3.490979    0.077115    0.223611
      7          8           0       -3.976610    0.107484   -0.895530
      8          8           0       -2.483520   -0.721876    0.432297
      9          1           0       -2.140471   -0.691337    1.327433
     10          7           0       -5.220719    1.618686    0.870412
     11          1           0       -4.298557    0.236644    2.161767
     12          1           0       -6.046111    1.171194    1.245607
     13          1           0       -5.231889    2.564838    1.219464
     14          1           0       -5.699311    4.645929   -1.023574
     15          6           0       -6.025578    4.184822   -1.953892
     16          1           0       -7.849860    5.277352   -2.208546
     17          1           0       -6.451376    6.159341   -2.750572
     18          6           0       -6.899770    5.170313   -2.719941
     19          1           0       -7.293632    2.628386   -2.381394
     20          8           0       -4.281907    2.683429   -2.603224
     21          6           0       -4.744200    3.798547   -2.675608
     22          7           0       -6.727161    2.940779   -1.601933
     23          1           0       -7.376611    3.124340   -0.849484
     24          8           0       -4.107036    4.716866   -3.364718
     25          1           0       -7.087406    4.833600   -3.735069
     26          1           0       -4.557789    5.562912   -3.385826
     27         29           0       -5.482743    1.373658   -1.248720
     28         17           0       -6.595584   -0.026080   -2.696378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530444   0.000000
     3  H    1.085596   2.163819   0.000000
     4  H    1.084589   2.132855   1.743745   0.000000
     5  H    1.086615   2.206144   1.764761   1.763488   0.000000
     6  C    2.537105   1.515847   2.795528   3.452078   2.860599
     7  O    3.485605   2.402861   3.904946   4.364532   3.549321
     8  O    3.040932   2.436956   2.804507   4.013120   3.425789
     9  H    2.766776   2.478854   2.243764   3.644129   3.336815
    10  N    2.502851   1.471922   3.434396   2.740690   2.815511
    11  H    2.124225   1.087841   2.438086   2.419839   3.063583
    12  H    3.230694   2.043303   4.072106   3.285692   3.726881
    13  H    2.469695   2.045144   3.526018   2.399216   2.623743
    14  H    4.884198   4.730696   5.918399   4.968094   4.325846
    15  C    5.456163   5.066399   6.457544   5.688213   4.919877
    16  H    7.247539   6.810646   8.304557   7.265184   6.805389
    17  H    7.238123   7.089362   8.237397   7.339268   6.564900
    18  C    6.923669   6.558048   7.939680   7.071311   6.360950
    19  H    6.154314   5.258042   7.110276   6.457230   5.907174
    20  O    4.790515   4.348506   5.545220   5.453645   4.170759
    21  C    5.298879   5.011373   6.161159   5.780437   4.595670
    22  N    5.267417   4.493571   6.261878   5.516169   5.001519
    23  H    5.358968   4.583142   6.396127   5.419479   5.221720
    24  O    6.117194   6.063560   6.911833   6.596271   5.260105
    25  H    7.603996   7.120320   8.581880   7.860066   7.036989
    26  H    6.662763   6.662055   7.514559   7.016550   5.804859
    27  Cu   4.085852   3.027681   4.902160   4.639808   3.983473
    28  Cl   6.181022   4.900611   6.854912   6.779321   6.177276
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220342   0.000000
     8  O    1.302656   2.163396   0.000000
     9  H    1.905994   2.991837   0.959106   0.000000
    10  N    2.405575   2.636302   3.628007   3.877241   0.000000
    11  H    2.105726   3.076914   2.684062   2.492909   2.104286
    12  H    2.961450   3.162085   4.115489   4.327788   1.011085
    13  H    3.195506   3.476710   4.356106   4.491236   1.008547
    14  H    5.225539   4.856086   6.424501   6.832202   3.602837
    15  C    5.295183   4.684344   6.505057   7.045430   3.899942
    16  H    7.208168   6.591935   8.471269   8.984738   5.456941
    17  H    7.389397   6.796368   8.557201   9.063433   5.936632
    18  C    6.798898   6.124179   8.009854   8.566861   5.322021
    19  H    5.268321   4.423276   6.502176   7.164568   3.986315
    20  O    3.925485   3.105627   4.903539   5.605788   3.752492
    21  C    4.881094   4.169150   5.933293   6.554601   4.189644
    22  N    4.691062   4.011496   5.963358   6.543026   3.182734
    23  H    5.053241   4.545717   6.354422   6.834875   3.142119
    24  O    5.897705   5.230708   6.828839   7.425114   5.364265
    25  H    7.157485   6.330577   8.332229   8.979200   5.918670
    26  H    6.652825   6.025034   7.640630   8.195967   5.840545
    27  Cu   2.795694   1.999093   4.026465   4.698036   2.149283
    28  Cl   4.263280   3.181181   5.213618   6.040004   4.161430
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.183273   0.000000
    13  H    2.679465   1.614275   0.000000
    14  H    5.616966   4.164520   3.095261   0.000000
    15  C    5.958973   4.395357   3.650271   1.088376   0.000000
    16  H    7.557786   5.660848   5.095366   2.535294   2.141606
    17  H    7.990247   6.404318   5.492612   2.416307   2.171343
    18  C    7.412049   5.696249   5.008916   2.143302   1.523888
    19  H    5.944007   4.103029   4.149819   2.907923   2.052611
    20  O    5.356508   4.495861   3.940745   2.890629   2.390858
    21  C    6.023782   4.896312   4.114786   2.087944   1.520530
    22  N    5.232199   3.421073   3.215191   2.073285   1.470965
    23  H    5.184674   3.158229   3.032065   2.271315   2.041967
    24  O    7.116959   6.130815   5.187605   2.832195   2.440144
    25  H    7.980123   6.269341   5.756529   3.051924   2.172783
    26  H    7.694942   6.553812   5.536385   2.779239   2.470622
    27  Cu   3.785039   2.565159   2.752048   3.287149   2.948658
    28  Cl   5.380235   4.156276   4.889411   5.042741   4.313686
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739958   0.000000
    18  C    1.084276   1.086357   0.000000
    19  H    2.712247   3.648744   2.594443   0.000000
    20  O    4.428825   4.100033   3.612675   3.020385   0.000000
    21  C    3.471331   2.914348   2.555424   2.820540   1.209314
    22  N    2.662330   3.428494   2.500111   1.012935   2.654822
    23  H    2.589686   3.698841   2.812826   1.612329   3.584298
    24  O    3.957223   2.820256   2.901847   3.934854   2.178375
    25  H    1.763101   1.769565   1.085849   2.595753   3.711487
    26  H    3.507886   2.084454   2.466255   4.135839   2.996665
    27  Cu   4.665119   5.108481   4.311270   2.477219   2.234321
    28  Cl   5.471524   6.187339   5.205341   2.762730   3.564157
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.412608   0.000000
    23  H    3.273968   1.010771   0.000000
    24  O    1.313073   3.623114   4.421839   0.000000
    25  H    2.772077   2.874511   3.366276   3.005561   0.000000
    26  H    1.911059   3.842399   4.508372   0.958863   2.655716
    27  Cu   2.908873   2.032045   2.609792   4.188921   4.552810
    28  Cl   4.249214   3.165023   3.734456   5.397693   4.993722
                   26         27         28
    26  H    0.000000
    27  Cu   4.792976   0.000000
    28  Cl   5.988721   2.300738   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.05D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.799672    2.404661   -0.494430
      2          6           0       -2.618228    0.912594   -0.782653
      3          1           0       -3.769511    2.588626   -0.042669
      4          1           0       -2.786439    2.934393   -1.440761
      5          1           0       -2.031080    2.824252    0.148953
      6          6           0       -2.693172    0.059707    0.468250
      7          8           0       -1.769329   -0.648285    0.834990
      8          8           0       -3.780677    0.067281    1.185318
      9          1           0       -4.464115    0.651313    0.851101
     10          7           0       -1.338434    0.607451   -1.442628
     11          1           0       -3.442622    0.605292   -1.422450
     12          1           0       -1.507971    0.016529   -2.245350
     13          1           0       -0.930629    1.457205   -1.801487
     14          1           0        2.025470    1.799986   -0.950240
     15          6           0        2.441555    0.888641   -0.524934
     16          1           0        4.102353    0.664355   -1.858321
     17          1           0        4.412546    1.798236   -0.575532
     18          6           0        3.939462    0.846883   -0.802005
     19          1           0        2.234956   -1.100123   -0.988993
     20          8           0        1.108683    0.376809    1.392794
     21          6           0        2.083313    0.940833    0.951870
     22          7           0        1.711410   -0.242544   -1.117426
     23          1           0        1.645087   -0.111011   -2.117405
     24          8           0        2.837157    1.650994    1.759058
     25          1           0        4.429782    0.062035   -0.233967
     26          1           0        3.598805    2.042666    1.327894
     27         29           0       -0.071017   -0.624023   -0.219296
     28         17           0        0.390929   -2.857985    0.079725
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6851705      0.3513237      0.2922847
 Leave Link  202 at Thu Jul 15 06:57:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1558.6105097307 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2227
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.72D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    298.992 Ang**2
 GePol: Cavity volume                                =    305.826 Ang**3
 Leave Link  301 at Thu Jul 15 06:57:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.48D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.47D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 06:57:43 2021, MaxMem=  4294967296 cpu:        33.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 06:57:43 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999283   -0.027349   -0.009920   -0.024251 Ang=  -4.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04339280665    
 Leave Link  401 at Thu Jul 15 06:58:12 2021, MaxMem=  4294967296 cpu:       412.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14878587.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.84D-15 for   1899    321.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    294.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.46D-12 for   1759   1742.
 E= -2747.47088116464    
 DIIS: error= 3.02D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47088116464     IErMin= 1 ErrMin= 3.02D-02
 ErrMax= 3.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D+00 BMatP= 2.38D+00
 IDIUse=3 WtCom= 6.98D-01 WtEn= 3.02D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.82D-02 MaxDP=1.21D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.37D-02    CP:  1.63D+00
 E= -2746.22612575162     Delta-E=        1.244755413028 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.99D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.47088116464     IErMin= 1 ErrMin= 3.02D-02
 ErrMax= 5.99D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D+01 BMatP= 2.38D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D+00 0.168D+00
 Coeff:      0.832D+00 0.168D+00
 Gap=     0.594 Goal=   None    Shift=    0.000
 Gap=     0.398 Goal=   None    Shift=    0.000
 RMSDP=1.30D-01 MaxDP=1.93D+01 DE= 1.24D+00 OVMax= 2.78D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.41D-02    CP:  9.79D-01 -8.34D-02
 E= -2747.47638800273     Delta-E=       -1.250262251114 Rises=F Damp=F
 DIIS: error= 2.14D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47638800273     IErMin= 3 ErrMin= 2.14D-02
 ErrMax= 2.14D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D+00 BMatP= 2.38D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-01 0.202D+00 0.737D+00
 Coeff:      0.609D-01 0.202D+00 0.737D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.86D-02 MaxDP=2.53D+00 DE=-1.25D+00 OVMax= 7.39D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.24D-03    CP:  8.82D-01  1.01D-01  2.68D-01
 E= -2747.57837614130     Delta-E=       -0.101988138565 Rises=F Damp=F
 DIIS: error= 3.44D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57837614130     IErMin= 4 ErrMin= 3.44D-03
 ErrMax= 3.44D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-02 BMatP= 1.04D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-03 0.214D-01 0.164D+00 0.815D+00
 Coeff:     -0.288D-03 0.214D-01 0.164D+00 0.815D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=1.41D-01 DE=-1.02D-01 OVMax= 1.58D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.07D-03    CP:  8.85D-01  8.42D-02  2.82D-01  9.66D-01
 E= -2747.58109629694     Delta-E=       -0.002720155641 Rises=F Damp=F
 DIIS: error= 1.15D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58109629694     IErMin= 5 ErrMin= 1.15D-03
 ErrMax= 1.15D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.95D-03 BMatP= 2.87D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-02-0.703D-02 0.317D-01 0.384D+00 0.593D+00
 Coeff:     -0.150D-02-0.703D-02 0.317D-01 0.384D+00 0.593D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.89D-04 MaxDP=4.32D-02 DE=-2.72D-03 OVMax= 8.89D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.83D-04    CP:  8.87D-01  8.71D-02  2.80D-01  9.76D-01  8.09D-01
 E= -2747.58259779967     Delta-E=       -0.001501502737 Rises=F Damp=F
 DIIS: error= 4.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58259779967     IErMin= 6 ErrMin= 4.51D-04
 ErrMax= 4.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-04 BMatP= 7.95D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-03-0.457D-02 0.118D-01 0.835D-01 0.228D+00 0.682D+00
 Coeff:     -0.694D-03-0.457D-02 0.118D-01 0.835D-01 0.228D+00 0.682D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.32D-04 MaxDP=6.65D-02 DE=-1.50D-03 OVMax= 3.78D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  8.89D-01  8.15D-02  2.98D-01  9.54D-01  7.84D-01
                    CP:  1.07D+00
 E= -2747.58276237054     Delta-E=       -0.000164570868 Rises=F Damp=F
 DIIS: error= 2.31D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58276237054     IErMin= 7 ErrMin= 2.31D-04
 ErrMax= 2.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-04 BMatP= 7.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-04-0.608D-03 0.120D-02-0.690D-01-0.623D-01 0.217D+00
 Coeff-Com:  0.914D+00
 Coeff:      0.444D-04-0.608D-03 0.120D-02-0.690D-01-0.623D-01 0.217D+00
 Coeff:      0.914D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.09D-04 MaxDP=5.30D-02 DE=-1.65D-04 OVMax= 4.10D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.25D-05    CP:  8.89D-01  7.74D-02  3.15D-01  9.38D-01  7.20D-01
                    CP:  1.24D+00  1.51D+00
 E= -2747.58282629157     Delta-E=       -0.000063921030 Rises=F Damp=F
 DIIS: error= 7.93D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58282629157     IErMin= 8 ErrMin= 7.93D-05
 ErrMax= 7.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-05 BMatP= 1.57D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03 0.337D-03-0.101D-02-0.284D-01-0.475D-01-0.702D-01
 Coeff-Com:  0.244D+00 0.903D+00
 Coeff:      0.104D-03 0.337D-03-0.101D-02-0.284D-01-0.475D-01-0.702D-01
 Coeff:      0.244D+00 0.903D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.89D-02 DE=-6.39D-05 OVMax= 2.14D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  8.89D-01  7.66D-02  3.20D-01  9.33D-01  7.04D-01
                    CP:  1.26D+00  1.69D+00  1.59D+00
 E= -2747.58284389998     Delta-E=       -0.000017608406 Rises=F Damp=F
 DIIS: error= 7.16D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58284389998     IErMin= 9 ErrMin= 7.16D-05
 ErrMax= 7.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.97D-06 BMatP= 1.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-04 0.241D-03-0.196D-03 0.279D-02-0.404D-02-0.738D-01
 Coeff-Com: -0.858D-01 0.367D+00 0.794D+00
 Coeff:      0.438D-04 0.241D-03-0.196D-03 0.279D-02-0.404D-02-0.738D-01
 Coeff:     -0.858D-01 0.367D+00 0.794D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.15D-05 MaxDP=1.23D-02 DE=-1.76D-05 OVMax= 1.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  8.88D-01  7.66D-02  3.22D-01  9.32D-01  6.92D-01
                    CP:  1.26D+00  1.74D+00  1.96D+00  1.65D+00
 E= -2747.58285294181     Delta-E=       -0.000009041830 Rises=F Damp=F
 DIIS: error= 6.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58285294181     IErMin=10 ErrMin= 6.23D-05
 ErrMax= 6.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-06 BMatP= 7.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04-0.947D-04 0.725D-03 0.667D-02 0.137D-01 0.236D-01
 Coeff-Com: -0.631D-01-0.307D+00-0.690D-01 0.139D+01
 Coeff:     -0.233D-04-0.947D-04 0.725D-03 0.667D-02 0.137D-01 0.236D-01
 Coeff:     -0.631D-01-0.307D+00-0.690D-01 0.139D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.95D-05 MaxDP=1.33D-02 DE=-9.04D-06 OVMax= 2.77D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  8.88D-01  7.67D-02  3.24D-01  9.30D-01  6.76D-01
                    CP:  1.24D+00  1.75D+00  2.39D+00  2.42D+00  2.13D+00
 E= -2747.58286350292     Delta-E=       -0.000010561115 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58286350292     IErMin=11 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-06 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04-0.152D-03 0.149D-05-0.101D-02 0.282D-02 0.470D-01
 Coeff-Com:  0.514D-01-0.218D+00-0.478D+00-0.327D-01 0.163D+01
 Coeff:     -0.402D-04-0.152D-03 0.149D-05-0.101D-02 0.282D-02 0.470D-01
 Coeff:      0.514D-01-0.218D+00-0.478D+00-0.327D-01 0.163D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.32D-05 MaxDP=1.09D-02 DE=-1.06D-05 OVMax= 3.80D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  8.87D-01  7.71D-02  3.25D-01  9.30D-01  6.60D-01
                    CP:  1.22D+00  1.70D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00
 E= -2747.58287500763     Delta-E=       -0.000011504702 Rises=F Damp=F
 DIIS: error= 4.00D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58287500763     IErMin=12 ErrMin= 4.00D-05
 ErrMax= 4.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-06 BMatP= 2.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05 0.519D-04-0.127D-02-0.737D-02-0.150D-01-0.507D-02
 Coeff-Com:  0.976D-01 0.255D+00-0.121D+00-0.161D+01 0.637D+00 0.177D+01
 Coeff:      0.190D-05 0.519D-04-0.127D-02-0.737D-02-0.150D-01-0.507D-02
 Coeff:      0.976D-01 0.255D+00-0.121D+00-0.161D+01 0.637D+00 0.177D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.58D-02 DE=-1.15D-05 OVMax= 6.15D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.60D-05    CP:  8.86D-01  7.80D-02  3.26D-01  9.32D-01  6.36D-01
                    CP:  1.21D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58288663912     Delta-E=       -0.000011631490 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58288663912     IErMin=13 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.87D-07 BMatP= 1.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04 0.958D-04-0.864D-03-0.334D-02-0.949D-02-0.247D-01
 Coeff-Com:  0.348D-01 0.241D+00 0.159D+00-0.900D+00-0.425D+00 0.102D+01
 Coeff-Com:  0.912D+00
 Coeff:      0.172D-04 0.958D-04-0.864D-03-0.334D-02-0.949D-02-0.247D-01
 Coeff:      0.348D-01 0.241D+00 0.159D+00-0.900D+00-0.425D+00 0.102D+01
 Coeff:      0.912D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.84D-05 MaxDP=8.59D-03 DE=-1.16D-05 OVMax= 3.35D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  8.85D-01  7.85D-02  3.27D-01  9.33D-01  6.22D-01
                    CP:  1.22D+00  1.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58288931662     Delta-E=       -0.000002677506 Rises=F Damp=F
 DIIS: error= 5.39D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58288931662     IErMin=14 ErrMin= 5.39D-06
 ErrMax= 5.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-07 BMatP= 6.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-05 0.185D-04 0.105D-03 0.115D-02 0.155D-02-0.747D-02
 Coeff-Com: -0.169D-01-0.150D-02 0.924D-01 0.179D+00-0.334D+00-0.191D+00
 Coeff-Com:  0.326D+00 0.951D+00
 Coeff:      0.783D-05 0.185D-04 0.105D-03 0.115D-02 0.155D-02-0.747D-02
 Coeff:     -0.169D-01-0.150D-02 0.924D-01 0.179D+00-0.334D+00-0.191D+00
 Coeff:      0.326D+00 0.951D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=3.04D-03 DE=-2.68D-06 OVMax= 1.10D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.29D-06    CP:  8.85D-01  7.87D-02  3.27D-01  9.34D-01  6.18D-01
                    CP:  1.23D+00  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00  1.45D+00
 E= -2747.58288962194     Delta-E=       -0.000000305316 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58288962194     IErMin=15 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05-0.111D-04 0.228D-03 0.618D-03 0.187D-02 0.319D-02
 Coeff-Com: -0.843D-02-0.437D-01-0.170D-01 0.182D+00 0.410D-01-0.213D+00
 Coeff-Com: -0.125D+00 0.129D+00 0.105D+01
 Coeff:     -0.118D-05-0.111D-04 0.228D-03 0.618D-03 0.187D-02 0.319D-02
 Coeff:     -0.843D-02-0.437D-01-0.170D-01 0.182D+00 0.410D-01-0.213D+00
 Coeff:     -0.125D+00 0.129D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.70D-06 MaxDP=1.14D-03 DE=-3.05D-07 OVMax= 2.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  8.85D-01  7.87D-02  3.27D-01  9.34D-01  6.18D-01
                    CP:  1.23D+00  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.58D+00  1.45D+00
 E= -2747.58288965783     Delta-E=       -0.000000035890 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58288965783     IErMin=16 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.81D-09 BMatP= 2.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-06-0.365D-05 0.357D-04-0.387D-04 0.150D-03 0.116D-02
 Coeff-Com: -0.222D-03-0.653D-02-0.115D-01 0.144D-01 0.421D-01-0.201D-01
 Coeff-Com: -0.624D-01-0.827D-01 0.211D+00 0.915D+00
 Coeff:     -0.984D-06-0.365D-05 0.357D-04-0.387D-04 0.150D-03 0.116D-02
 Coeff:     -0.222D-03-0.653D-02-0.115D-01 0.144D-01 0.421D-01-0.201D-01
 Coeff:     -0.624D-01-0.827D-01 0.211D+00 0.915D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.72D-04 DE=-3.59D-08 OVMax= 8.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.77D-07    CP:  8.85D-01  7.87D-02  3.27D-01  9.34D-01  6.18D-01
                    CP:  1.23D+00  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.60D+00  1.51D+00
                    CP:  1.40D+00
 E= -2747.58288967170     Delta-E=       -0.000000013869 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58288967170     IErMin=17 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.19D-09 BMatP= 8.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-06 0.466D-05-0.108D-03-0.314D-03-0.891D-03-0.124D-02
 Coeff-Com:  0.446D-02 0.209D-01 0.648D-02-0.894D-01-0.153D-01 0.105D+00
 Coeff-Com:  0.542D-01-0.757D-01-0.506D+00 0.134D+00 0.136D+01
 Coeff:      0.406D-06 0.466D-05-0.108D-03-0.314D-03-0.891D-03-0.124D-02
 Coeff:      0.446D-02 0.209D-01 0.648D-02-0.894D-01-0.153D-01 0.105D+00
 Coeff:      0.542D-01-0.757D-01-0.506D+00 0.134D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=2.64D-04 DE=-1.39D-08 OVMax= 1.02D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.74D-07    CP:  8.85D-01  7.87D-02  3.27D-01  9.34D-01  6.18D-01
                    CP:  1.23D+00  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.61D+00  1.49D+00
                    CP:  1.86D+00  2.71D+00
 E= -2747.58288968995     Delta-E=       -0.000000018255 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58288968995     IErMin=18 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-09 BMatP= 6.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-06 0.634D-06 0.733D-05 0.218D-03 0.282D-03-0.762D-03
 Coeff-Com: -0.164D-02-0.163D-02 0.909D-02 0.209D-01-0.322D-01-0.225D-01
 Coeff-Com:  0.346D-01 0.972D-01-0.752D-02-0.930D+00-0.415D+00 0.225D+01
 Coeff:      0.379D-06 0.634D-06 0.733D-05 0.218D-03 0.282D-03-0.762D-03
 Coeff:     -0.164D-02-0.163D-02 0.909D-02 0.209D-01-0.322D-01-0.225D-01
 Coeff:      0.346D-01 0.972D-01-0.752D-02-0.930D+00-0.415D+00 0.225D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.14D-06 MaxDP=6.23D-04 DE=-1.83D-08 OVMax= 1.80D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  8.85D-01  7.87D-02  3.27D-01  9.34D-01  6.17D-01
                    CP:  1.23D+00  1.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00  1.61D+00  1.41D+00
                    CP:  2.66D+00  3.00D+00  2.78D+00
 E= -2747.58288971390     Delta-E=       -0.000000023952 Rises=F Damp=F
 DIIS: error= 8.91D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58288971390     IErMin=19 ErrMin= 8.91D-07
 ErrMax= 8.91D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-09 BMatP= 3.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.718D-07-0.192D-05 0.709D-04 0.132D-03 0.460D-03 0.468D-03
 Coeff-Com: -0.264D-02-0.115D-01-0.318D-02 0.484D-01 0.937D-02-0.583D-01
 Coeff-Com: -0.305D-01 0.410D-01 0.306D+00-0.278D-01-0.870D+00-0.155D+00
 Coeff-Com:  0.175D+01
 Coeff:      0.718D-07-0.192D-05 0.709D-04 0.132D-03 0.460D-03 0.468D-03
 Coeff:     -0.264D-02-0.115D-01-0.318D-02 0.484D-01 0.937D-02-0.583D-01
 Coeff:     -0.305D-01 0.410D-01 0.306D+00-0.278D-01-0.870D+00-0.155D+00
 Coeff:      0.175D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=4.48D-04 DE=-2.40D-08 OVMax= 1.67D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  8.85D-01  7.87D-02  3.27D-01  9.34D-01  6.17D-01
                    CP:  1.23D+00  1.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00  1.62D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2747.58288972490     Delta-E=       -0.000000010999 Rises=F Damp=F
 DIIS: error= 3.09D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58288972490     IErMin=20 ErrMin= 3.09D-07
 ErrMax= 3.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-07-0.834D-06 0.202D-04-0.369D-04 0.441D-04 0.362D-03
 Coeff-Com: -0.225D-03-0.258D-02-0.329D-02 0.677D-02 0.118D-01-0.961D-02
 Coeff-Com: -0.190D-01-0.170D-01 0.954D-01 0.311D+00-0.157D+00-0.825D+00
 Coeff-Com:  0.611D+00 0.997D+00
 Coeff:     -0.153D-07-0.834D-06 0.202D-04-0.369D-04 0.441D-04 0.362D-03
 Coeff:     -0.225D-03-0.258D-02-0.329D-02 0.677D-02 0.118D-01-0.961D-02
 Coeff:     -0.190D-01-0.170D-01 0.954D-01 0.311D+00-0.157D+00-0.825D+00
 Coeff:      0.611D+00 0.997D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=2.45D-04 DE=-1.10D-08 OVMax= 6.77D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58288972588     Delta-E=       -0.000000000973 Rises=F Damp=F
 DIIS: error= 8.17D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58288972588     IErMin=20 ErrMin= 8.17D-08
 ErrMax= 8.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-11 BMatP= 3.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-07-0.962D-05-0.205D-04-0.569D-04-0.279D-04 0.423D-03
 Coeff-Com:  0.159D-02 0.339D-03-0.687D-02-0.835D-03 0.813D-02 0.331D-02
 Coeff-Com: -0.740D-02-0.406D-01 0.374D-01 0.127D+00-0.570D-01-0.239D+00
 Coeff-Com:  0.106D+00 0.107D+01
 Coeff:     -0.153D-07-0.962D-05-0.205D-04-0.569D-04-0.279D-04 0.423D-03
 Coeff:      0.159D-02 0.339D-03-0.687D-02-0.835D-03 0.813D-02 0.331D-02
 Coeff:     -0.740D-02-0.406D-01 0.374D-01 0.127D+00-0.570D-01-0.239D+00
 Coeff:      0.106D+00 0.107D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=8.36D-05 DE=-9.73D-10 OVMax= 1.33D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.96D-07    CP:  1.00D+00
 E= -2747.58288972595     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 4.39D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58288972595     IErMin=20 ErrMin= 4.39D-08
 ErrMax= 4.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-11 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-05-0.246D-05-0.211D-04-0.393D-04 0.174D-03 0.752D-03
 Coeff-Com:  0.387D-03-0.293D-02-0.132D-02 0.366D-02 0.294D-02-0.923D-03
 Coeff-Com: -0.239D-01-0.222D-01 0.629D-01 0.749D-01-0.160D+00-0.778D-01
 Coeff-Com:  0.404D+00 0.740D+00
 Coeff:     -0.536D-05-0.246D-05-0.211D-04-0.393D-04 0.174D-03 0.752D-03
 Coeff:      0.387D-03-0.293D-02-0.132D-02 0.366D-02 0.294D-02-0.923D-03
 Coeff:     -0.239D-01-0.222D-01 0.629D-01 0.749D-01-0.160D+00-0.778D-01
 Coeff:      0.404D+00 0.740D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.17D-08 MaxDP=1.50D-05 DE=-7.55D-11 OVMax= 1.82D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.41D-08    CP:  1.00D+00  1.11D+00
 E= -2747.58288972600     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58288972600     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-05 0.146D-05-0.112D-04-0.237D-04-0.394D-04 0.260D-04
 Coeff-Com:  0.209D-03-0.131D-03-0.221D-03 0.241D-03 0.928D-03 0.539D-03
 Coeff-Com: -0.141D-01-0.621D-02 0.320D-01 0.588D-02-0.440D-01-0.131D+00
 Coeff-Com:  0.187D+00 0.968D+00
 Coeff:      0.194D-05 0.146D-05-0.112D-04-0.237D-04-0.394D-04 0.260D-04
 Coeff:      0.209D-03-0.131D-03-0.221D-03 0.241D-03 0.928D-03 0.539D-03
 Coeff:     -0.141D-01-0.621D-02 0.320D-01 0.588D-02-0.440D-01-0.131D+00
 Coeff:      0.187D+00 0.968D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.46D-08 MaxDP=1.07D-05 DE=-4.73D-11 OVMax= 1.17D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.14D+00  1.67D+00
 E= -2747.58288972599     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58288972600     IErMin=20 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-12 BMatP= 3.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-06-0.251D-05-0.127D-04 0.297D-04 0.126D-04-0.931D-04
 Coeff-Com: -0.248D-05 0.102D-03-0.751D-04-0.181D-03 0.945D-03 0.645D-02
 Coeff-Com: -0.441D-02-0.202D-01 0.243D-01 0.247D-01-0.499D-01-0.226D+00
 Coeff-Com: -0.256D+00 0.150D+01
 Coeff:     -0.393D-06-0.251D-05-0.127D-04 0.297D-04 0.126D-04-0.931D-04
 Coeff:     -0.248D-05 0.102D-03-0.751D-04-0.181D-03 0.945D-03 0.645D-02
 Coeff:     -0.441D-02-0.202D-01 0.243D-01 0.247D-01-0.499D-01-0.226D+00
 Coeff:     -0.256D+00 0.150D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.30D-08 MaxDP=5.37D-06 DE= 5.46D-12 OVMax= 1.52D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.16D+00  1.92D+00  1.83D+00
 E= -2747.58288972599     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58288972600     IErMin=20 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 1.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.456D-06 0.317D-05 0.418D-04 0.362D-04-0.139D-03-0.176D-04
 Coeff-Com:  0.134D-03-0.504D-04-0.457D-03-0.538D-03 0.825D-02 0.343D-02
 Coeff-Com: -0.191D-01-0.247D-02 0.276D-01 0.750D-01-0.138D+00-0.622D+00
 Coeff-Com:  0.207D+00 0.146D+01
 Coeff:      0.456D-06 0.317D-05 0.418D-04 0.362D-04-0.139D-03-0.176D-04
 Coeff:      0.134D-03-0.504D-04-0.457D-03-0.538D-03 0.825D-02 0.343D-02
 Coeff:     -0.191D-01-0.247D-02 0.276D-01 0.750D-01-0.138D+00-0.622D+00
 Coeff:      0.207D+00 0.146D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.34D-08 MaxDP=6.19D-06 DE= 2.73D-12 OVMax= 1.92D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  1.13D+00  2.23D+00  2.33D+00  1.64D+00
 E= -2747.58288972604     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58288972604     IErMin=20 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D-05-0.162D-04 0.713D-05 0.464D-04-0.909D-05-0.535D-04
 Coeff-Com:  0.711D-04 0.662D-04-0.935D-03-0.433D-02 0.438D-02 0.143D-01
 Coeff-Com: -0.207D-01-0.162D-01 0.502D-01 0.157D+00 0.104D+00-0.111D+01
 Coeff-Com:  0.231D+00 0.159D+01
 Coeff:      0.994D-05-0.162D-04 0.713D-05 0.464D-04-0.909D-05-0.535D-04
 Coeff:      0.711D-04 0.662D-04-0.935D-03-0.433D-02 0.438D-02 0.143D-01
 Coeff:     -0.207D-01-0.162D-01 0.502D-01 0.157D+00 0.104D+00-0.111D+01
 Coeff:      0.231D+00 0.159D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=4.58D-06 DE=-5.37D-11 OVMax= 2.15D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.69D-09    CP:  1.00D+00  1.10D+00  2.49D+00  2.73D+00  2.44D+00
                    CP:  2.38D+00
 E= -2747.58288972598     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58288972604     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-13 BMatP= 6.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04-0.177D-04 0.104D-03 0.330D-05-0.996D-04-0.859D-06
 Coeff-Com:  0.250D-03 0.302D-03-0.480D-02-0.126D-02 0.117D-01-0.159D-02
 Coeff-Com: -0.168D-01-0.309D-01 0.103D+00 0.337D+00-0.340D+00-0.674D+00
 Coeff-Com:  0.334D+00 0.128D+01
 Coeff:     -0.272D-04-0.177D-04 0.104D-03 0.330D-05-0.996D-04-0.859D-06
 Coeff:      0.250D-03 0.302D-03-0.480D-02-0.126D-02 0.117D-01-0.159D-02
 Coeff:     -0.168D-01-0.309D-01 0.103D+00 0.337D+00-0.340D+00-0.674D+00
 Coeff:      0.334D+00 0.128D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=2.42D-06 DE= 6.00D-11 OVMax= 1.41D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.42D-09    CP:  1.00D+00  1.09D+00  2.63D+00  3.00D+00  2.92D+00
                    CP:  3.00D+00  1.76D+00
 E= -2747.58288972595     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 5.66D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58288972604     IErMin=20 ErrMin= 5.66D-09
 ErrMax= 5.66D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-14 BMatP= 2.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-04-0.908D-05 0.141D-04 0.218D-04-0.273D-04 0.755D-04
 Coeff-Com:  0.480D-03 0.550D-03-0.254D-02-0.327D-02 0.946D-02 0.281D-02
 Coeff-Com: -0.329D-01-0.473D-01 0.392D-01 0.468D+00-0.287D+00-0.748D+00
 Coeff-Com:  0.314D+00 0.129D+01
 Coeff:     -0.212D-04-0.908D-05 0.141D-04 0.218D-04-0.273D-04 0.755D-04
 Coeff:      0.480D-03 0.550D-03-0.254D-02-0.327D-02 0.946D-02 0.281D-02
 Coeff:     -0.329D-01-0.473D-01 0.392D-01 0.468D+00-0.287D+00-0.748D+00
 Coeff:      0.314D+00 0.129D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=2.82D-06 DE= 3.64D-11 OVMax= 9.38D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.26D-09    CP:  1.00D+00  1.08D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  2.20D+00
 E= -2747.58288972603     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 2.24D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58288972604     IErMin=20 ErrMin= 2.24D-09
 ErrMax= 2.24D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-14 BMatP= 9.67D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-04 0.563D-05 0.384D-04-0.148D-04-0.105D-03-0.121D-03
 Coeff-Com:  0.184D-02 0.369D-03-0.477D-02 0.195D-02 0.604D-02 0.404D-02
 Coeff-Com: -0.431D-01-0.105D+00 0.210D+00 0.166D+00-0.270D+00-0.349D+00
 Coeff-Com:  0.249D+00 0.113D+01
 Coeff:     -0.205D-04 0.563D-05 0.384D-04-0.148D-04-0.105D-03-0.121D-03
 Coeff:      0.184D-02 0.369D-03-0.477D-02 0.195D-02 0.604D-02 0.404D-02
 Coeff:     -0.431D-01-0.105D+00 0.210D+00 0.166D+00-0.270D+00-0.349D+00
 Coeff:      0.249D+00 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.61D-06 DE=-8.28D-11 OVMax= 3.58D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.07D-09    CP:  1.00D+00  1.08D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.25D+00  2.45D+00  1.41D+00
 E= -2747.58288972594     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58288972604     IErMin=20 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-15 BMatP= 2.17D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.56D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.63D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.98D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.01D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.30D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.229D-03 0.132D-03-0.549D-03-0.312D-03 0.959D-03 0.452D-02
 Coeff-Com: -0.357D-02-0.287D-01-0.186D-01 0.860D-01 0.388D-01-0.141D+00
 Coeff-Com: -0.120D+00 0.286D+00 0.897D+00
 Coeff:      0.229D-03 0.132D-03-0.549D-03-0.312D-03 0.959D-03 0.452D-02
 Coeff:     -0.357D-02-0.287D-01-0.186D-01 0.860D-01 0.388D-01-0.141D+00
 Coeff:     -0.120D+00 0.286D+00 0.897D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.14D-09 MaxDP=2.84D-07 DE= 8.64D-11 OVMax= 7.68D-08

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58288973     A.U. after   30 cycles
            NFock= 30  Conv=0.21D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739090494946D+03 PE=-9.624143832460D+03 EE= 2.578859938057D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 15 07:03:59 2021, MaxMem=  4294967296 cpu:      5190.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12647789D+03


 **** Warning!!: The largest beta MO coefficient is  0.13588559D+03

 Leave Link  801 at Thu Jul 15 07:03:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 07:04:01 2021, MaxMem=  4294967296 cpu:        28.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 07:04:02 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 07:08:57 2021, MaxMem=  4294967296 cpu:      4395.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.51D+00 6.30D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-01 1.68D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-03 6.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-05 6.31D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-07 4.18D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-09 4.90D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-11 5.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-13 4.27D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-15 3.86D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-15 6.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 07:29:09 2021, MaxMem=  4294967296 cpu:     18197.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 07:29:25 2021, MaxMem=  4294967296 cpu:       240.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 07:29:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 07:33:12 2021, MaxMem=  4294967296 cpu:      3399.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.91021459D-01 6.01076330D+00-4.53229909D+00
 Polarizability= 1.70409912D+02-1.37656622D+00 1.59120980D+02
                -4.13959833D+00-4.75543312D+00 1.38767681D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000400778   -0.000539896    0.001000757
      2        6          -0.000392807    0.000481716   -0.002031162
      3        1           0.000218884    0.001229198   -0.000612176
      4        1           0.000204224    0.000308361    0.000164710
      5        1          -0.002175513   -0.002639872   -0.001977425
      6        6           0.002197314    0.000494027   -0.000080147
      7        8          -0.000955652    0.001587494    0.000328365
      8        8           0.000263181    0.000094805   -0.000430154
      9        1          -0.000153040   -0.000681369    0.001072273
     10        7          -0.000098296   -0.002423196   -0.002174681
     11        1          -0.000404935   -0.000893845   -0.001031608
     12        1           0.000118604    0.001670958    0.000613101
     13        1          -0.001023740    0.001055234   -0.001682599
     14        1          -0.000002193    0.000221920    0.000046479
     15        6           0.000281190    0.000225455   -0.000138892
     16        1          -0.000006246    0.000121025    0.000123179
     17        1          -0.000038712   -0.000315515   -0.000412939
     18        6          -0.000113647    0.000141222   -0.000130135
     19        1           0.000260597   -0.000306628    0.000065467
     20        8           0.001349419   -0.002370694    0.001880946
     21        6          -0.000699610    0.003703532   -0.000840335
     22        7           0.000114134   -0.000362878   -0.000037764
     23        1           0.000637110   -0.000393511    0.000222096
     24        8          -0.000250211   -0.001175408    0.000779261
     25        1          -0.000566050   -0.000081798    0.000179062
     26        1           0.000192874    0.000191914    0.000126371
     27       29           0.001339197    0.000750690    0.004607119
     28       17           0.000104702   -0.000092940    0.000370834
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004607119 RMS     0.001137111
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 07:33:12 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.024934909 RMS     0.003123723
 Search for a local minimum.
 Step number  25 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31237D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  9.35D-04 DEPred=-2.75D-03 R=-3.40D-01
 Trust test=-3.40D-01 RLast= 1.11D+00 DXMaxT set to 3.75D-01
 ITU= -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.63955.
 Iteration  1 RMS(Cart)=  0.16007211 RMS(Int)=  0.00844926
 Iteration  2 RMS(Cart)=  0.01507408 RMS(Int)=  0.00014743
 Iteration  3 RMS(Cart)=  0.00012242 RMS(Int)=  0.00013553
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00013553
 ITry= 1 IFail=0 DXMaxC= 7.74D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89212  -0.00302  -0.00310   0.00000  -0.00310   2.88901
    R2        2.05148  -0.00067  -0.00201   0.00000  -0.00201   2.04947
    R3        2.04958   0.00017   0.00024   0.00000   0.00024   2.04981
    R4        2.05340  -0.00119  -0.00006   0.00000  -0.00006   2.05334
    R5        2.86454  -0.00545  -0.00395   0.00000  -0.00395   2.86058
    R6        2.78153   0.00204  -0.00325   0.00000  -0.00325   2.77828
    R7        2.05572  -0.00009  -0.00047   0.00000  -0.00047   2.05525
    R8        2.30611  -0.00720  -0.00092   0.00000  -0.00092   2.30519
    R9        2.46166   0.00054  -0.00140   0.00000  -0.00140   2.46027
   R10        3.77774  -0.00298   0.02276   0.00000   0.02276   3.80050
   R11        1.81245   0.00091   0.00134   0.00000   0.00134   1.81379
   R12        1.91067  -0.00061   0.00082   0.00000   0.00082   1.91149
   R13        1.90588   0.00043   0.00079   0.00000   0.00079   1.90667
   R14        2.05673   0.00014   0.00081   0.00000   0.00081   2.05754
   R15        2.87973   0.00044   0.00046   0.00000   0.00046   2.88019
   R16        3.87887   0.00015  -0.00747   0.00000  -0.00746   3.87141
   R17        2.87339   0.00000   0.00152   0.00000   0.00163   2.87502
   R18        2.77972   0.00041   0.00087   0.00000   0.00089   2.78062
   R19        2.04898   0.00007   0.00014   0.00000   0.00014   2.04912
   R20        2.05292  -0.00028   0.00030   0.00000   0.00030   2.05322
   R21        2.05196  -0.00005   0.00101   0.00000   0.00101   2.05296
   R22        1.91417  -0.00027  -0.00097   0.00000  -0.00105   1.91312
   R23        3.04686   0.00001  -0.00357   0.00000  -0.00358   3.04328
   R24        2.28527   0.00261   0.00199   0.00000   0.00210   2.28738
   R25        4.22225  -0.00077   0.03073   0.00000   0.03072   4.25297
   R26        2.48135  -0.00120  -0.00152   0.00000  -0.00152   2.47983
   R27        1.91008  -0.00028   0.00020   0.00000   0.00019   1.91027
   R28        3.84001  -0.00094   0.00807   0.00000   0.00794   3.84795
   R29        1.81199   0.00005  -0.00002   0.00000  -0.00002   1.81197
   R30        4.34776  -0.00023  -0.01864   0.00000  -0.01864   4.32912
    A1        1.92783   0.00240   0.00540   0.00000   0.00549   1.93332
    A2        1.88641   0.00155   0.01264   0.00000   0.01267   1.89908
    A3        1.98680  -0.00608  -0.03178   0.00000  -0.03176   1.95505
    A4        1.86630  -0.00054   0.01145   0.00000   0.01154   1.87785
    A5        1.89660   0.00111  -0.00047   0.00000  -0.00039   1.89621
    A6        1.89588   0.00186   0.00468   0.00000   0.00464   1.90053
    A7        1.96846  -0.00058  -0.03663   0.00000  -0.03638   1.93209
    A8        1.97103   0.00087  -0.02189   0.00000  -0.02150   1.94953
    A9        1.87163   0.00123   0.02581   0.00000   0.02557   1.89721
   A10        1.87167  -0.00292  -0.00498   0.00000  -0.00433   1.86734
   A11        1.86391   0.00121   0.02731   0.00000   0.02714   1.89105
   A12        1.91414   0.00027   0.01180   0.00000   0.01173   1.92588
   A13        2.13767  -0.01994  -0.01561   0.00000  -0.01551   2.12215
   A14        2.08548   0.00954   0.00478   0.00000   0.00488   2.09036
   A15        2.06003   0.01040   0.01019   0.00000   0.01029   2.07031
   A16        2.06872  -0.02493  -0.02703   0.00000  -0.02703   2.04169
   A17        1.98953   0.00019  -0.00366   0.00000  -0.00366   1.98588
   A18        1.90852   0.00078   0.01170   0.00000   0.01171   1.92023
   A19        1.91393   0.00291   0.00232   0.00000   0.00233   1.91626
   A20        1.85223  -0.00132  -0.00314   0.00000  -0.00312   1.84911
   A21        1.90464   0.00006   0.00222   0.00000   0.00230   1.90694
   A22        2.32468   0.00014   0.01265   0.00000   0.01280   2.33748
   A23        1.83456  -0.00038  -0.00778   0.00000  -0.00780   1.82676
   A24        1.87210   0.00019   0.00408   0.00000   0.00400   1.87610
   A25        1.60208  -0.00031   0.00737   0.00000   0.00724   1.60932
   A26        1.99228   0.00070   0.00791   0.00000   0.00777   2.00005
   A27        1.97534  -0.00049  -0.00216   0.00000  -0.00218   1.97316
   A28        1.80197   0.00002  -0.01904   0.00000  -0.01891   1.78306
   A29        1.87618  -0.00009  -0.00481   0.00000  -0.00462   1.87156
   A30        1.90648  -0.00010   0.00112   0.00000   0.00112   1.90759
   A31        1.94567   0.00018  -0.00107   0.00000  -0.00107   1.94460
   A32        1.94824   0.00026   0.00175   0.00000   0.00175   1.94999
   A33        1.85990   0.00000   0.00208   0.00000   0.00208   1.86198
   A34        1.89666  -0.00019  -0.00817   0.00000  -0.00817   1.88849
   A35        1.90421  -0.00017   0.00406   0.00000   0.00406   1.90827
   A36        1.16000  -0.00002   0.00285   0.00000   0.00286   1.16286
   A37        1.95129   0.00005   0.00481   0.00000   0.00559   1.95688
   A38        2.12703  -0.00057  -0.00541   0.00000  -0.00480   2.12223
   A39        2.07186   0.00096   0.00686   0.00000   0.00657   2.07843
   A40        2.08381  -0.00040  -0.00187   0.00000  -0.00216   2.08165
   A41        1.90815  -0.00009   0.00040   0.00000   0.00042   1.90857
   A42        1.98421   0.00065   0.01089   0.00000   0.01116   1.99537
   A43        1.81150  -0.00048  -0.01703   0.00000  -0.01724   1.79426
   A44        1.98683  -0.00047   0.01119   0.00000   0.01114   1.99798
   A45        1.98288   0.00028   0.00410   0.00000   0.00410   1.98699
   A46        1.64434  -0.00072  -0.05294   0.00000  -0.05302   1.59132
   A47        1.66116  -0.00014  -0.00742   0.00000  -0.00756   1.65361
   A48        1.34044   0.00029  -0.00596   0.00000  -0.00582   1.33462
   A49        1.80817   0.00093   0.01055   0.00000   0.01062   1.81879
   A50        1.63445   0.00064   0.00045   0.00000   0.00034   1.63479
   A51        2.98477  -0.00043  -0.05890   0.00000  -0.05883   2.92594
   A52        3.26323   0.00030  -0.02410   0.00000  -0.02405   3.23917
    D1       -1.05298  -0.00096   0.03611   0.00000   0.03592  -1.01707
    D2        3.10466   0.00268   0.08232   0.00000   0.08249  -3.09604
    D3        0.99405   0.00098   0.06399   0.00000   0.06399   1.05804
    D4       -3.08918  -0.00253   0.01140   0.00000   0.01126  -3.07793
    D5        1.06846   0.00111   0.05762   0.00000   0.05783   1.12629
    D6       -1.04215  -0.00060   0.03929   0.00000   0.03933  -1.00281
    D7        1.08619  -0.00207   0.01715   0.00000   0.01694   1.10313
    D8       -1.03935   0.00156   0.06337   0.00000   0.06351  -0.97584
    D9        3.13323  -0.00014   0.04503   0.00000   0.04502  -3.10494
   D10       -2.09726   0.00264   0.20865   0.00000   0.20879  -1.88847
   D11        1.05053   0.00194   0.17313   0.00000   0.17320   1.22372
   D12        0.08349   0.00124   0.15599   0.00000   0.15598   0.23947
   D13       -3.05191   0.00054   0.12047   0.00000   0.12039  -2.93153
   D14        2.13433   0.00070   0.18157   0.00000   0.18155   2.31588
   D15       -1.00107   0.00000   0.14605   0.00000   0.14596  -0.85511
   D16       -2.28675  -0.00097  -0.19792   0.00000  -0.19793  -2.48468
   D17       -0.26253  -0.00047  -0.19361   0.00000  -0.19362  -0.45615
   D18        1.81724   0.00131  -0.13569   0.00000  -0.13568   1.68156
   D19       -2.44172   0.00182  -0.13137   0.00000  -0.13137  -2.57309
   D20       -0.20049   0.00133  -0.17168   0.00000  -0.17167  -0.37216
   D21        1.82374   0.00184  -0.16737   0.00000  -0.16737   1.65637
   D22        0.04194  -0.00037  -0.05283   0.00000  -0.05284  -0.01090
   D23       -3.10576   0.00032  -0.01767   0.00000  -0.01766  -3.12342
   D24       -0.01891   0.00103   0.06966   0.00000   0.06954   0.05064
   D25        3.12860   0.00047   0.03499   0.00000   0.03510  -3.11948
   D26        1.94659  -0.00176  -0.06812   0.00000  -0.06794   1.87865
   D27       -2.51990  -0.00092  -0.06298   0.00000  -0.06316  -2.58306
   D28       -1.23940   0.00013  -0.06170   0.00000  -0.06170  -1.30110
   D29        0.81137   0.00017  -0.05909   0.00000  -0.05909   0.75228
   D30        2.94588   0.00026  -0.05335   0.00000  -0.05335   2.89252
   D31        1.15806   0.00015  -0.04200   0.00000  -0.04199   1.11608
   D32       -3.07435   0.00019  -0.03939   0.00000  -0.03938  -3.11372
   D33       -0.93984   0.00028  -0.03365   0.00000  -0.03364  -0.97348
   D34        2.99733   0.00013  -0.05835   0.00000  -0.05828   2.93905
   D35       -1.23508   0.00018  -0.05574   0.00000  -0.05567  -1.29075
   D36        0.89942   0.00027  -0.05000   0.00000  -0.04993   0.84949
   D37        0.84369   0.00010  -0.05640   0.00000  -0.05647   0.78722
   D38        2.89447   0.00014  -0.05379   0.00000  -0.05386   2.84061
   D39       -1.25421   0.00023  -0.04805   0.00000  -0.04812  -1.30233
   D40        0.21001   0.00004   0.05378   0.00000   0.05361   0.26362
   D41       -1.86038   0.00021   0.03479   0.00000   0.03485  -1.82553
   D42        2.40988  -0.00044   0.02747   0.00000   0.02764   2.43752
   D43        1.67741   0.00014  -0.07193   0.00000  -0.07199   1.60543
   D44       -1.43050   0.00027  -0.06025   0.00000  -0.06029  -1.49078
   D45       -2.51938   0.00035  -0.06997   0.00000  -0.07001  -2.58939
   D46        0.65589   0.00048  -0.05830   0.00000  -0.05831   0.59758
   D47       -0.80736   0.00022  -0.06870   0.00000  -0.06878  -0.87614
   D48        2.36791   0.00035  -0.05702   0.00000  -0.05708   2.31083
   D49       -0.31303   0.00014  -0.07093   0.00000  -0.07093  -0.38397
   D50        2.86224   0.00027  -0.05925   0.00000  -0.05923   2.80301
   D51        0.81375  -0.00019   0.04717   0.00000   0.04718   0.86093
   D52       -1.42777   0.00000   0.02247   0.00000   0.02252  -1.40526
   D53       -1.28796  -0.00010   0.04294   0.00000   0.04293  -1.24503
   D54        2.75370   0.00009   0.01825   0.00000   0.01826   2.77197
   D55        2.77892  -0.00058   0.03791   0.00000   0.03794   2.81686
   D56        0.53740  -0.00039   0.01321   0.00000   0.01328   0.55067
   D57       -0.04171   0.00047   0.09060   0.00000   0.09058   0.04887
   D58        3.06598   0.00036   0.07910   0.00000   0.07902  -3.13819
   D59       -2.74847  -0.00028  -0.08648   0.00000  -0.08639  -2.83486
   D60        0.27149  -0.00058  -0.06238   0.00000  -0.06234   0.20915
   D61        1.85277  -0.00005  -0.06590   0.00000  -0.06591   1.78686
   D62       -0.05902   0.00013  -0.02100   0.00000  -0.02099  -0.08001
   D63        3.11541   0.00026  -0.00950   0.00000  -0.00951   3.10590
   D64       -0.44317   0.00038   0.02112   0.00000   0.02111  -0.42206
   D65       -2.24304  -0.00043   0.01042   0.00000   0.01032  -2.23272
   D66        1.64414   0.00040   0.00874   0.00000   0.00881   1.65295
   D67       -0.15573  -0.00041  -0.00196   0.00000  -0.00198  -0.15771
   D68       -2.64375   0.00035   0.00059   0.00000   0.00066  -2.64309
   D69        1.83957  -0.00046  -0.01011   0.00000  -0.01013   1.82944
         Item               Value     Threshold  Converged?
 Maximum Force            0.024935     0.000450     NO 
 RMS     Force            0.003124     0.000300     NO 
 Maximum Displacement     0.774259     0.001800     NO 
 RMS     Displacement     0.165413     0.001200     NO 
 Predicted change in Energy=-5.398624D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 07:33:20 2021, MaxMem=  4294967296 cpu:       117.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.033354    2.047077    1.659611
      2          6           0       -4.040350    0.938426    1.352881
      3          1           0       -2.078097    1.627763    1.956047
      4          1           0       -3.404733    2.636680    2.490906
      5          1           0       -2.875769    2.701595    0.806715
      6          6           0       -3.522113    0.033398    0.255698
      7          8           0       -4.001939    0.049334   -0.865712
      8          8           0       -2.519554   -0.762327    0.493785
      9          1           0       -2.209378   -0.733171    1.401631
     10          7           0       -5.324631    1.483605    0.889309
     11          1           0       -4.185009    0.340742    2.249933
     12          1           0       -6.088365    0.933835    1.260295
     13          1           0       -5.451561    2.415864    1.253721
     14          1           0       -5.684379    4.597731   -0.917608
     15          6           0       -5.985705    4.166325   -1.870804
     16          1           0       -7.805392    5.248496   -2.200578
     17          1           0       -6.383342    6.178173   -2.583016
     18          6           0       -6.817380    5.183906   -2.642700
     19          1           0       -7.228108    2.627480   -2.405042
     20          8           0       -4.207840    2.666134   -2.416677
     21          6           0       -4.680054    3.773170   -2.545592
     22          7           0       -6.718548    2.923513   -1.581860
     23          1           0       -7.422418    3.105254   -0.879433
     24          8           0       -4.026134    4.672466   -3.242514
     25          1           0       -6.930163    4.902682   -3.685972
     26          1           0       -4.484520    5.511040   -3.320453
     27         29           0       -5.527449    1.319761   -1.187447
     28         17           0       -6.563665   -0.016042   -2.733403
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528801   0.000000
     3  H    1.084534   2.165510   0.000000
     4  H    1.084715   2.140836   1.750415   0.000000
     5  H    1.086582   2.182502   1.763621   1.766499   0.000000
     6  C    2.502950   1.513756   2.741964   3.433222   2.800117
     7  O    3.362498   2.390422   3.762304   4.279942   3.331630
     8  O    3.084783   2.437915   2.836480   4.040456   3.496222
     9  H    2.911231   2.479732   2.428707   3.737819   3.549031
    10  N    2.482100   1.470203   3.420336   2.753308   2.736284
    11  H    2.141581   1.087591   2.486337   2.436849   3.061146
    12  H    3.275951   2.050112   4.128905   3.408221   3.694792
    13  H    2.479613   2.045525   3.534774   2.401852   2.629860
    14  H    4.491752   4.609606   5.484877   4.545380   3.802225
    15  C    5.066698   4.959424   6.029800   5.293935   4.357321
    16  H    6.922608   6.736417   7.949160   6.942436   6.311236
    17  H    6.803548   6.959586   7.735920   6.867239   5.989986
    18  C    6.532108   6.457605   7.500362   6.669965   5.796260
    19  H    5.869773   5.209289   6.822107   6.211972   5.409596
    20  O    4.287048   4.150012   4.973403   4.972949   3.487969
    21  C    4.834745   4.862416   5.624741   5.318306   3.954957
    22  N    4.985573   4.441398   5.977419   5.258428   4.530065
    23  H    5.179805   4.595297   6.227736   5.265031   4.866010
    24  O    5.648816   5.921226   6.331675   6.115773   4.648003
    25  H    7.205197   7.032524   8.130192   7.464399   6.439498
    26  H    6.237465   6.553331   6.979410   6.572654   5.245434
    27  Cu   3.854250   2.968189   4.677013   4.446401   3.594100
    28  Cl   6.001511   4.896514   6.694278   6.656516   5.789522
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219856   0.000000
     8  O    1.301917   2.168984   0.000000
     9  H    1.903697   2.994401   0.959815   0.000000
    10  N    2.398673   2.624260   3.615121   3.857638   0.000000
    11  H    2.123880   3.134594   2.659804   2.403336   2.110964
    12  H    2.899250   3.107317   4.025036   4.224385   1.011517
    13  H    3.224122   3.491971   4.390337   4.522173   1.008967
    14  H    5.185092   4.849867   6.382661   6.772962   3.618308
    15  C    5.260455   4.679226   6.472796   6.998181   3.905410
    16  H    7.181714   6.578708   8.445689   8.948275   5.465893
    17  H    7.348686   6.795798   8.518573   9.003669   5.934381
    18  C    6.766626   6.119495   7.979131   8.520686   5.328754
    19  H    5.248161   4.407327   6.485712   7.139495   3.972961
    20  O    3.813543   3.048857   4.803690   5.488953   3.684446
    21  C    4.813933   4.141110   5.871653   6.480117   4.178054
    22  N    4.684718   4.019171   5.960308   6.527264   3.181669
    23  H    5.092858   4.586775   6.393902   6.863858   3.187304
    24  O    5.832022   5.198377   6.765108   7.354563   5.378373
    25  H    7.131725   6.331141   8.307597   8.940490   5.933045
    26  H    6.612083   6.007401   7.600305   8.152577   5.886265
    27  Cu   2.785457   2.011138   4.026048   4.682675   2.093058
    28  Cl   4.264764   3.170959   5.227477   6.047528   4.111957
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.225737   0.000000
    13  H    2.627303   1.613063   0.000000
    14  H    5.513926   4.281425   3.086975   0.000000
    15  C    5.904072   4.501479   3.621060   1.088802   0.000000
    16  H    7.549852   5.791556   5.049406   2.562851   2.142686
    17  H    7.890859   6.508543   5.453782   2.399985   2.170920
    18  C    7.370446   5.816179   4.970876   2.145515   1.524132
    19  H    6.013186   4.195491   4.072769   2.911605   2.048663
    20  O    5.213945   4.478545   3.883465   2.856299   2.389426
    21  C    5.918082   4.952772   4.107589   2.083003   1.521393
    22  N    5.269930   3.526158   3.146979   2.076955   1.471438
    23  H    5.283585   3.327641   2.984943   2.291228   2.042751
    24  O    6.996860   6.205277   5.228788   2.856668   2.444932
    25  H    7.973841   6.397338   5.724604   3.051034   2.174640
    26  H    7.605977   6.671310   5.606991   2.836805   2.482599
    27  Cu   3.817879   2.540671   2.677032   3.292799   2.963091
    28  Cl   5.533438   4.132530   4.800843   5.035589   4.309328
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741490   0.000000
    18  C    1.084348   1.086516   0.000000
    19  H    2.691614   3.654138   2.600095   0.000000
    20  O    4.433697   4.134597   3.633175   3.020538   0.000000
    21  C    3.473235   2.947309   2.562766   2.797310   1.210427
    22  N    2.639998   3.421621   2.498905   1.012381   2.658349
    23  H    2.546680   3.663974   2.792127   1.610437   3.590189
    24  O    3.962352   2.873764   2.900415   3.890497   2.177244
    25  H    1.758410   1.772683   1.086381   2.627946   3.744903
    26  H    3.514433   2.143456   2.451245   4.084136   2.997808
    27  Cu   4.653001   5.126825   4.325888   2.466761   2.250577
    28  Cl   5.435177   6.198664   5.206924   2.745453   3.583894
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.409597   0.000000
    23  H    3.277615   1.010873   0.000000
    24  O    1.312267   3.614652   4.424371   0.000000
    25  H    2.763920   2.896408   3.368935   2.946700   0.000000
    26  H    1.912808   3.835217   4.514159   0.958852   2.546542
    27  Cu   2.929481   2.036247   2.621787   4.209262   4.587762
    28  Cl   4.235728   3.160858   3.730569   5.355406   5.023500
                   26         27         28
    26  H    0.000000
    27  Cu   4.817078   0.000000
    28  Cl   5.934316   2.290872   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.64D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.366011    2.463004   -0.448380
      2          6           0       -2.519917    0.987086   -0.816090
      3          1           0       -3.228564    2.812631    0.108375
      4          1           0       -2.306327    3.046390   -1.360907
      5          1           0       -1.473364    2.644231    0.144071
      6          6           0       -2.697079    0.141605    0.426984
      7          8           0       -1.814122   -0.598704    0.827456
      8          8           0       -3.801633    0.222056    1.111437
      9          1           0       -4.455055    0.808866    0.724218
     10          7           0       -1.333985    0.475305   -1.518331
     11          1           0       -3.405572    0.872886   -1.436918
     12          1           0       -1.613499   -0.171743   -2.243843
     13          1           0       -0.862310    1.232832   -1.989172
     14          1           0        2.026953    1.718036   -1.016470
     15          6           0        2.428962    0.828306   -0.534538
     16          1           0        4.124977    0.467885   -1.793400
     17          1           0        4.396444    1.740262   -0.635752
     18          6           0        3.933735    0.766212   -0.768589
     19          1           0        2.215560   -1.183191   -0.859130
     20          8           0        0.989416    0.483782    1.341193
     21          6           0        2.020134    0.962645    0.924726
     22          7           0        1.712105   -0.333842   -1.082860
     23          1           0        1.708934   -0.279767   -2.092281
     24          8           0        2.779613    1.657518    1.738597
     25          1           0        4.413726    0.047227   -0.110642
     26          1           0        3.590553    1.974057    1.336628
     27         29           0       -0.116952   -0.660701   -0.249783
     28         17           0        0.328656   -2.857110    0.224890
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6823659      0.3650211      0.3000076
 Leave Link  202 at Thu Jul 15 07:33:20 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.4642066314 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2219
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    299.535 Ang**2
 GePol: Cavity volume                                =    306.627 Ang**3
 Leave Link  301 at Thu Jul 15 07:33:20 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.91D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 07:33:22 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 07:33:22 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999902   -0.009730   -0.003342   -0.009479 Ang=  -1.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999714    0.017537    0.006575    0.014852 Ang=   2.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.60D-01
 Max alpha theta=  7.471 degrees.
 Max  beta theta=  7.473 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Thu Jul 15 07:33:28 2021, MaxMem=  4294967296 cpu:        81.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14771883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2212.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.72D-15 for   2219   2024.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2212.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.96D-11 for   1795   1716.
 E= -2747.58382342935    
 DIIS: error= 2.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58382342935     IErMin= 1 ErrMin= 2.63D-03
 ErrMax= 2.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.66D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.943 Goal=   None    Shift=    0.000
 Gap=   231.738 Goal=   None    Shift=    0.000
 GapD=  102.943 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.90D-03 MaxDP=2.60D-01              OVMax= 5.09D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.18D-03    CP:  1.02D+00
 E= -2747.58430562983     Delta-E=       -0.000482200485 Rises=F Damp=F
 DIIS: error= 8.42D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58430562983     IErMin= 2 ErrMin= 8.42D-05
 ErrMax= 8.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 1.66D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-02 0.100D+01
 Coeff:     -0.229D-02 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.76D-04 MaxDP=1.89D-02 DE=-4.82D-04 OVMax= 9.36D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  1.02D+00  1.06D+00
 E= -2747.58430992947     Delta-E=       -0.000004299639 Rises=F Damp=F
 DIIS: error= 7.73D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58430992947     IErMin= 3 ErrMin= 7.73D-05
 ErrMax= 7.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 3.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-02 0.518D+00 0.485D+00
 Coeff:     -0.277D-02 0.518D+00 0.485D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.47D-05 MaxDP=8.86D-03 DE=-4.30D-06 OVMax= 5.64D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.31D-05    CP:  1.02D+00  1.06D+00  4.32D-01
 E= -2747.58431567295     Delta-E=       -0.000005743482 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58431567295     IErMin= 4 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 3.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.833D-03 0.799D-01 0.190D+00 0.731D+00
 Coeff:     -0.833D-03 0.799D-01 0.190D+00 0.731D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=3.12D-03 DE=-5.74D-06 OVMax= 1.08D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.16D-05    CP:  1.02D+00  1.06D+00  5.71D-01  7.77D-01
 E= -2747.58431591274     Delta-E=       -0.000000239788 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58431591274     IErMin= 5 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.379D-01 0.247D-01 0.346D+00 0.668D+00
 Coeff:      0.129D-04-0.379D-01 0.247D-01 0.346D+00 0.668D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.10D-03 DE=-2.40D-07 OVMax= 7.43D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.02D+00  1.06D+00  5.24D-01  9.36D-01  1.02D+00
 E= -2747.58431598902     Delta-E=       -0.000000076279 Rises=F Damp=F
 DIIS: error= 4.08D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58431598902     IErMin= 6 ErrMin= 4.08D-06
 ErrMax= 4.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 3.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-04-0.221D-01 0.365D-02 0.121D+00 0.324D+00 0.573D+00
 Coeff:      0.484D-04-0.221D-01 0.365D-02 0.121D+00 0.324D+00 0.573D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=4.01D-04 DE=-7.63D-08 OVMax= 4.02D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.02D+00  1.06D+00  5.46D-01  9.15D-01  1.09D+00
                    CP:  9.91D-01
 E= -2747.58431600637     Delta-E=       -0.000000017346 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58431600637     IErMin= 7 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 4.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.230D-02-0.386D-02-0.494D-01-0.626D-01 0.188D+00
 Coeff-Com:  0.925D+00
 Coeff:      0.121D-04 0.230D-02-0.386D-02-0.494D-01-0.626D-01 0.188D+00
 Coeff:      0.925D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=3.19D-04 DE=-1.73D-08 OVMax= 6.68D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.02D+00  1.06D+00  5.55D-01  9.13D-01  1.20D+00
                    CP:  1.26D+00  1.83D+00
 E= -2747.58431602701     Delta-E=       -0.000000020646 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58431602701     IErMin= 8 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-04 0.101D-01-0.167D-02-0.508D-01-0.148D+00-0.256D+00
 Coeff-Com: -0.780D-01 0.152D+01
 Coeff:     -0.234D-04 0.101D-01-0.167D-02-0.508D-01-0.148D+00-0.256D+00
 Coeff:     -0.780D-01 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.11D-06 MaxDP=3.82D-04 DE=-2.06D-08 OVMax= 1.17D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.02D+00  1.06D+00  5.64D-01  8.96D-01  1.33D+00
                    CP:  1.67D+00  3.00D+00  2.57D+00
 E= -2747.58431605628     Delta-E=       -0.000000029268 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58431605628     IErMin= 9 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 8.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04-0.260D-02 0.312D-02 0.549D-01 0.669D-01-0.206D+00
 Coeff-Com: -0.920D+00-0.537D-01 0.206D+01
 Coeff:     -0.131D-04-0.260D-02 0.312D-02 0.549D-01 0.669D-01-0.206D+00
 Coeff:     -0.920D+00-0.537D-01 0.206D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.49D-06 MaxDP=9.46D-04 DE=-2.93D-08 OVMax= 2.20D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.45D-06    CP:  1.02D+00  1.06D+00  5.83D-01  8.54D-01  1.51D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58431609492     Delta-E=       -0.000000038644 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58431609492     IErMin=10 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 5.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04-0.120D-01 0.321D-02 0.920D-01 0.194D+00 0.923D-01
 Coeff-Com: -0.574D+00-0.155D+01 0.152D+01 0.124D+01
 Coeff:      0.135D-04-0.120D-01 0.321D-02 0.920D-01 0.194D+00 0.923D-01
 Coeff:     -0.574D+00-0.155D+01 0.152D+01 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.20D-03 DE=-3.86D-08 OVMax= 2.50D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.93D-06    CP:  1.02D+00  1.06D+00  6.07D-01  7.98D-01  1.67D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2747.58431611519     Delta-E=       -0.000000020263 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58431611519     IErMin=11 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 3.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-05-0.404D-03-0.905D-03-0.252D-02-0.269D-02 0.500D-01
 Coeff-Com:  0.142D+00-0.126D+00-0.283D+00 0.109D+00 0.112D+01
 Coeff:      0.381D-05-0.404D-03-0.905D-03-0.252D-02-0.269D-02 0.500D-01
 Coeff:      0.142D+00-0.126D+00-0.283D+00 0.109D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.76D-06 MaxDP=4.06D-04 DE=-2.03D-08 OVMax= 5.87D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.39D-07    CP:  1.02D+00  1.06D+00  6.10D-01  7.82D-01  1.70D+00
                    CP:  2.90D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.41D+00
 E= -2747.58431611642     Delta-E=       -0.000000001228 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58431611642     IErMin=12 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 3.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05 0.242D-02-0.121D-02-0.210D-01-0.443D-01 0.525D-02
 Coeff-Com:  0.193D+00 0.281D+00-0.467D+00-0.220D+00 0.508D+00 0.765D+00
 Coeff:     -0.116D-05 0.242D-02-0.121D-02-0.210D-01-0.443D-01 0.525D-02
 Coeff:      0.193D+00 0.281D+00-0.467D+00-0.220D+00 0.508D+00 0.765D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.40D-07 MaxDP=1.42D-04 DE=-1.23D-09 OVMax= 1.31D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.88D-08    CP:  1.02D+00  1.06D+00  6.11D-01  7.77D-01  1.70D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.56D+00  1.53D+00
 E= -2747.58431611652     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 7.47D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58431611652     IErMin=13 ErrMin= 7.47D-08
 ErrMax= 7.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05 0.105D-02-0.316D-03-0.791D-02-0.174D-01-0.571D-02
 Coeff-Com:  0.508D-01 0.133D+00-0.139D+00-0.102D+00 0.178D-01 0.305D+00
 Coeff-Com:  0.764D+00
 Coeff:     -0.112D-05 0.105D-02-0.316D-03-0.791D-02-0.174D-01-0.571D-02
 Coeff:      0.508D-01 0.133D+00-0.139D+00-0.102D+00 0.178D-01 0.305D+00
 Coeff:      0.764D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=4.02D-05 DE=-1.03D-10 OVMax= 3.01D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.02D+00  1.06D+00  6.11D-01  7.76D-01  1.70D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.60D+00  1.72D+00  1.23D+00
 E= -2747.58431611662     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 6.85D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58431611662     IErMin=14 ErrMin= 6.85D-08
 ErrMax= 6.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 2.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-07-0.400D-03 0.248D-03 0.375D-02 0.758D-02-0.185D-02
 Coeff-Com: -0.414D-01-0.429D-01 0.912D-01 0.374D-01-0.132D+00-0.133D+00
 Coeff-Com:  0.184D+00 0.103D+01
 Coeff:      0.542D-07-0.400D-03 0.248D-03 0.375D-02 0.758D-02-0.185D-02
 Coeff:     -0.414D-01-0.429D-01 0.912D-01 0.374D-01-0.132D+00-0.133D+00
 Coeff:      0.184D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.82D-05 DE=-1.00D-10 OVMax= 3.13D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.02D+00  1.06D+00  6.11D-01  7.75D-01  1.70D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.62D+00  1.81D+00  1.28D+00  1.61D+00
 E= -2747.58431611663     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58431611663     IErMin=15 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-06-0.425D-03 0.107D-03 0.317D-02 0.677D-02 0.318D-02
 Coeff-Com: -0.194D-01-0.522D-01 0.506D-01 0.413D-01 0.548D-02-0.122D+00
 Coeff-Com: -0.366D+00-0.920D-01 0.154D+01
 Coeff:      0.496D-06-0.425D-03 0.107D-03 0.317D-02 0.677D-02 0.318D-02
 Coeff:     -0.194D-01-0.522D-01 0.506D-01 0.413D-01 0.548D-02-0.122D+00
 Coeff:     -0.366D+00-0.920D-01 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.76D-08 MaxDP=1.02D-05 DE=-1.36D-11 OVMax= 4.45D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.02D+00  1.06D+00  6.11D-01  7.75D-01  1.70D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.63D+00  1.87D+00  1.33D+00  2.29D+00  1.87D+00
 E= -2747.58431611667     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 4.79D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58431611667     IErMin=16 ErrMin= 4.79D-08
 ErrMax= 4.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 6.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-07 0.318D-03-0.211D-03-0.310D-02-0.610D-02 0.581D-03
 Coeff-Com:  0.354D-01 0.325D-01-0.744D-01-0.296D-01 0.118D+00 0.108D+00
 Coeff-Com: -0.170D+00-0.910D+00 0.814D-01 0.182D+01
 Coeff:      0.267D-07 0.318D-03-0.211D-03-0.310D-02-0.610D-02 0.581D-03
 Coeff:      0.354D-01 0.325D-01-0.744D-01-0.296D-01 0.118D+00 0.108D+00
 Coeff:     -0.170D+00-0.910D+00 0.814D-01 0.182D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.51D-05 DE=-4.27D-11 OVMax= 6.72D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.02D+00  1.06D+00  6.11D-01  7.74D-01  1.70D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.63D+00  1.87D+00  1.31D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00
 E= -2747.58431611675     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58431611675     IErMin=17 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 4.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-06 0.487D-03-0.188D-03-0.396D-02-0.815D-02-0.264D-02
 Coeff-Com:  0.344D-01 0.558D-01-0.761D-01-0.479D-01 0.555D-01 0.146D+00
 Coeff-Com:  0.194D+00-0.399D+00-0.109D+01 0.911D+00 0.123D+01
 Coeff:     -0.385D-06 0.487D-03-0.188D-03-0.396D-02-0.815D-02-0.264D-02
 Coeff:      0.344D-01 0.558D-01-0.761D-01-0.479D-01 0.555D-01 0.146D+00
 Coeff:      0.194D+00-0.399D+00-0.109D+01 0.911D+00 0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.68D-08 MaxDP=1.20D-05 DE=-7.73D-11 OVMax= 6.01D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.02D+00  1.06D+00  6.12D-01  7.74D-01  1.70D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.63D+00  1.85D+00  1.25D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.26D+00
 E= -2747.58431611674     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58431611675     IErMin=18 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-13 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-07-0.157D-03 0.782D-04 0.150D-02 0.288D-02-0.315D-04
 Coeff-Com: -0.153D-01-0.177D-01 0.340D-01 0.147D-01-0.468D-01-0.505D-01
 Coeff-Com:  0.409D-01 0.356D+00 0.611D-01-0.718D+00-0.108D+00 0.145D+01
 Coeff:      0.322D-07-0.157D-03 0.782D-04 0.150D-02 0.288D-02-0.315D-04
 Coeff:     -0.153D-01-0.177D-01 0.340D-01 0.147D-01-0.468D-01-0.505D-01
 Coeff:      0.409D-01 0.356D+00 0.611D-01-0.718D+00-0.108D+00 0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.39D-06 DE= 1.55D-11 OVMax= 2.82D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.02D+00  1.06D+00  6.12D-01  7.73D-01  1.70D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.63D+00  1.84D+00  1.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.70D+00  1.45D+00
 E= -2747.58431611668     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 5.60D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58431611675     IErMin=19 ErrMin= 5.60D-09
 ErrMax= 5.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 4.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.875D-07-0.110D-03 0.462D-04 0.862D-03 0.184D-02 0.543D-03
 Coeff-Com: -0.756D-02-0.125D-01 0.168D-01 0.109D-01-0.122D-01-0.324D-01
 Coeff-Com: -0.459D-01 0.942D-01 0.247D+00-0.209D+00-0.283D+00-0.495D-02
 Coeff-Com:  0.124D+01
 Coeff:      0.875D-07-0.110D-03 0.462D-04 0.862D-03 0.184D-02 0.543D-03
 Coeff:     -0.756D-02-0.125D-01 0.168D-01 0.109D-01-0.122D-01-0.324D-01
 Coeff:     -0.459D-01 0.942D-01 0.247D+00-0.209D+00-0.283D+00-0.495D-02
 Coeff:      0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=2.13D-06 DE= 6.09D-11 OVMax= 8.50D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.30D-09    CP:  1.02D+00  1.06D+00  6.12D-01  7.73D-01  1.70D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.63D+00  1.85D+00  1.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.85D+00  1.55D+00  1.15D+00
 E= -2747.58431611668     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.31D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58431611675     IErMin=20 ErrMin= 3.31D-09
 ErrMax= 3.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-14 BMatP= 1.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.959D-08 0.416D-04-0.191D-04-0.390D-03-0.769D-03 0.122D-03
 Coeff-Com:  0.378D-02 0.488D-02-0.915D-02-0.378D-02 0.124D-01 0.133D-01
 Coeff-Com: -0.104D-01-0.935D-01-0.227D-01 0.194D+00 0.356D-01-0.388D+00
 Coeff-Com: -0.768D-02 0.127D+01
 Coeff:     -0.959D-08 0.416D-04-0.191D-04-0.390D-03-0.769D-03 0.122D-03
 Coeff:      0.378D-02 0.488D-02-0.915D-02-0.378D-02 0.124D-01 0.133D-01
 Coeff:     -0.104D-01-0.935D-01-0.227D-01 0.194D+00 0.356D-01-0.388D+00
 Coeff:     -0.768D-02 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.76D-09 MaxDP=6.82D-07 DE=-1.82D-12 OVMax= 3.39D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2747.58431612     A.U. after   20 cycles
            NFock= 20  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739124972675D+03 PE=-9.643874335214D+03 EE= 2.588700839790D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 15 07:36:58 2021, MaxMem=  4294967296 cpu:      3194.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10959107D+03


 **** Warning!!: The largest beta MO coefficient is  0.10834925D+03

 Leave Link  801 at Thu Jul 15 07:36:58 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 07:37:01 2021, MaxMem=  4294967296 cpu:        45.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 07:37:01 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 07:42:06 2021, MaxMem=  4294967296 cpu:      4528.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.81D+00 5.86D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-03 6.14D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-05 5.65D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-07 4.14D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-09 5.02D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-11 4.49D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.62D-15 7.37D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-16 1.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 08:02:33 2021, MaxMem=  4294967296 cpu:     18426.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Jul 15 08:02:52 2021, MaxMem=  4294967296 cpu:       272.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 08:02:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 08:06:46 2021, MaxMem=  4294967296 cpu:      3505.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.47171767D-01 5.70988061D+00-4.79019301D+00
 Polarizability= 1.69985519D+02-1.44240355D+00 1.58657052D+02
                -3.93769671D+00-4.71895569D+00 1.38636738D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018369    0.000379821    0.000319776
      2        6          -0.000138072   -0.000539392   -0.000407925
      3        1           0.000218489    0.000726361   -0.000239658
      4        1           0.000063946    0.000069668   -0.000123438
      5        1          -0.000920283   -0.001643750   -0.000353799
      6        6           0.000305643    0.001199107   -0.000910198
      7        8          -0.000675348   -0.000386082    0.000570128
      8        8          -0.000061241   -0.000091857    0.000101144
      9        1           0.000216379   -0.000591701    0.000776628
     10        7           0.000121565    0.000677232   -0.000074394
     11        1          -0.000118219   -0.000289629   -0.000912414
     12        1           0.000232754    0.000690881    0.000285256
     13        1          -0.000349942    0.000296984    0.000113358
     14        1          -0.000927847   -0.000054613    0.000023713
     15        6           0.000190476   -0.000190131   -0.000766464
     16        1           0.000210975    0.000511393    0.000483014
     17        1           0.000174154   -0.000513892   -0.000837252
     18        6           0.000040366   -0.000001473   -0.000549469
     19        1          -0.000471172   -0.000105648   -0.000286240
     20        8          -0.000157155   -0.000617313    0.000873376
     21        6           0.000792792    0.001230159    0.000593568
     22        7          -0.000613780   -0.000339735    0.000328985
     23        1           0.001074240   -0.000391056    0.000756170
     24        8          -0.000149870   -0.000152585    0.000221494
     25        1          -0.000397613   -0.000156225    0.000357613
     26        1          -0.000029471    0.000251595    0.000512828
     27       29           0.001734598    0.000388550   -0.000319368
     28       17          -0.000347996   -0.000356670   -0.000536432
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001734598 RMS     0.000555943
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 08:06:46 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004472106 RMS     0.000808613
 Search for a local minimum.
 Step number  26 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80861D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1
 ITU=  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00150   0.00201   0.00250   0.00276   0.00382
     Eigenvalues ---    0.00477   0.00771   0.01176   0.01319   0.01683
     Eigenvalues ---    0.01751   0.02486   0.02690   0.03237   0.03494
     Eigenvalues ---    0.03873   0.03977   0.04189   0.04426   0.04490
     Eigenvalues ---    0.04704   0.04769   0.04925   0.05151   0.05339
     Eigenvalues ---    0.05423   0.05751   0.06026   0.06127   0.06345
     Eigenvalues ---    0.07036   0.07528   0.08243   0.09243   0.11066
     Eigenvalues ---    0.11723   0.12316   0.13235   0.13289   0.15167
     Eigenvalues ---    0.15752   0.16046   0.16332   0.17206   0.17660
     Eigenvalues ---    0.17690   0.18201   0.19639   0.20521   0.21321
     Eigenvalues ---    0.22367   0.23244   0.24331   0.27602   0.28080
     Eigenvalues ---    0.31049   0.31685   0.33105   0.33433   0.35613
     Eigenvalues ---    0.35736   0.35942   0.36098   0.36131   0.36356
     Eigenvalues ---    0.36842   0.36962   0.38120   0.43786   0.47298
     Eigenvalues ---    0.48089   0.49201   0.52535   0.55978   0.56130
     Eigenvalues ---    0.86260   0.86802   2.32080
 RFO step:  Lambda=-1.75837822D-03 EMin= 1.50152180D-03
 Quintic linear search produced a step of -0.13778.
 Iteration  1 RMS(Cart)=  0.11466322 RMS(Int)=  0.00342062
 Iteration  2 RMS(Cart)=  0.00747950 RMS(Int)=  0.00020776
 Iteration  3 RMS(Cart)=  0.00003057 RMS(Int)=  0.00020746
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020746
 ITry= 1 IFail=0 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88901  -0.00085  -0.00024  -0.00080  -0.00104   2.88798
    R2        2.04947  -0.00015  -0.00016  -0.00066  -0.00082   2.04866
    R3        2.04981  -0.00009   0.00002  -0.00064  -0.00062   2.04919
    R4        2.05334  -0.00084   0.00000  -0.00215  -0.00216   2.05118
    R5        2.86058  -0.00052  -0.00031  -0.00297  -0.00328   2.85730
    R6        2.77828   0.00050  -0.00025   0.00046   0.00021   2.77849
    R7        2.05525  -0.00058  -0.00004  -0.00182  -0.00185   2.05339
    R8        2.30519  -0.00152  -0.00007  -0.00025  -0.00032   2.30487
    R9        2.46027   0.00070  -0.00011   0.00041   0.00030   2.46057
   R10        3.80050  -0.00127   0.00177  -0.00675  -0.00498   3.79552
   R11        1.81379   0.00078   0.00010   0.00125   0.00135   1.81514
   R12        1.91149  -0.00045   0.00006  -0.00086  -0.00080   1.91069
   R13        1.90667   0.00036   0.00006   0.00128   0.00134   1.90802
   R14        2.05754  -0.00025   0.00006  -0.00117  -0.00111   2.05643
   R15        2.88019   0.00015   0.00004  -0.00200  -0.00197   2.87823
   R16        3.87141   0.00018  -0.00058   0.00205   0.00127   3.87269
   R17        2.87502  -0.00009   0.00010   0.00107   0.00114   2.87616
   R18        2.78062  -0.00015   0.00006  -0.00089  -0.00118   2.77943
   R19        2.04912   0.00003   0.00001   0.00020   0.00021   2.04933
   R20        2.05322  -0.00044   0.00002  -0.00055  -0.00053   2.05269
   R21        2.05296  -0.00027   0.00008  -0.00120  -0.00112   2.05184
   R22        1.91312   0.00020  -0.00007   0.00010   0.00052   1.91365
   R23        3.04328   0.00011  -0.00028   0.00345   0.00330   3.04658
   R24        2.28738   0.00077   0.00014   0.00046   0.00074   2.28811
   R25        4.25297  -0.00053   0.00239  -0.00859  -0.00602   4.24695
   R26        2.47983  -0.00041  -0.00012  -0.00019  -0.00031   2.47951
   R27        1.91027  -0.00019   0.00002  -0.00106  -0.00114   1.90914
   R28        3.84795  -0.00068   0.00064   0.00121   0.00176   3.84971
   R29        1.81197   0.00019   0.00000   0.00037   0.00037   1.81234
   R30        4.32912   0.00073  -0.00145  -0.00349  -0.00493   4.32419
    A1        1.93332   0.00148   0.00041   0.00943   0.00982   1.94314
    A2        1.89908   0.00053   0.00098   0.00280   0.00373   1.90281
    A3        1.95505  -0.00281  -0.00247  -0.01713  -0.01959   1.93545
    A4        1.87785  -0.00035   0.00088   0.00280   0.00361   1.88146
    A5        1.89621   0.00033  -0.00005   0.00032   0.00031   1.89651
    A6        1.90053   0.00091   0.00037   0.00247   0.00281   1.90334
    A7        1.93209  -0.00124  -0.00288  -0.00700  -0.00989   1.92219
    A8        1.94953  -0.00180  -0.00175  -0.01162  -0.01335   1.93617
    A9        1.89721   0.00143   0.00204   0.01144   0.01350   1.91071
   A10        1.86734   0.00193  -0.00048   0.00487   0.00431   1.87165
   A11        1.89105  -0.00030   0.00214  -0.00093   0.00122   1.89227
   A12        1.92588  -0.00002   0.00093   0.00326   0.00421   1.93009
   A13        2.12215  -0.00208  -0.00123  -0.00003  -0.00125   2.12090
   A14        2.09036   0.00065   0.00036  -0.00060  -0.00024   2.09012
   A15        2.07031   0.00142   0.00078   0.00066   0.00144   2.07175
   A16        2.04169  -0.00447  -0.00210  -0.00106  -0.00316   2.03853
   A17        1.98588   0.00071  -0.00028   0.00306   0.00278   1.98865
   A18        1.92023   0.00005   0.00091   0.00163   0.00254   1.92277
   A19        1.91626   0.00032   0.00018  -0.00427  -0.00409   1.91218
   A20        1.84911  -0.00039  -0.00025  -0.00615  -0.00640   1.84272
   A21        1.90694   0.00021   0.00016  -0.00569  -0.00583   1.90111
   A22        2.33748  -0.00020   0.00096  -0.01423  -0.01422   2.32325
   A23        1.82676  -0.00024  -0.00060   0.00060   0.00005   1.82681
   A24        1.87610  -0.00017   0.00033  -0.00071   0.00008   1.87618
   A25        1.60932  -0.00014   0.00059  -0.02374  -0.02285   1.58647
   A26        2.00005  -0.00005   0.00063   0.00182   0.00278   2.00284
   A27        1.97316  -0.00004  -0.00016  -0.00398  -0.00438   1.96878
   A28        1.78306   0.00043  -0.00150   0.04116   0.03952   1.82259
   A29        1.87156   0.00026  -0.00040   0.00824   0.00752   1.87908
   A30        1.90759  -0.00005   0.00009  -0.00386  -0.00377   1.90383
   A31        1.94460   0.00020  -0.00008   0.00295   0.00287   1.94747
   A32        1.94999   0.00000   0.00014  -0.00086  -0.00073   1.94927
   A33        1.86198  -0.00003   0.00016  -0.00193  -0.00177   1.86021
   A34        1.88849   0.00007  -0.00063   0.00592   0.00529   1.89378
   A35        1.90827  -0.00019   0.00031  -0.00216  -0.00184   1.90643
   A36        1.16286  -0.00016   0.00022  -0.00200  -0.00170   1.16116
   A37        1.95688  -0.00037   0.00027   0.00434   0.00430   1.96118
   A38        2.12223   0.00000  -0.00050   0.00366   0.00278   2.12501
   A39        2.07843  -0.00061   0.00057  -0.00413  -0.00338   2.07505
   A40        2.08165   0.00061  -0.00011   0.00049   0.00058   2.08223
   A41        1.90857   0.00000   0.00003  -0.00097  -0.00056   1.90801
   A42        1.99537  -0.00009   0.00081   0.01180   0.01177   2.00714
   A43        1.79426  -0.00003  -0.00129   0.00253   0.00169   1.79595
   A44        1.99798  -0.00007   0.00087  -0.01868  -0.01748   1.98049
   A45        1.98699  -0.00038   0.00032  -0.00184  -0.00152   1.98547
   A46        1.59132   0.00141  -0.00410   0.04943   0.04547   1.63679
   A47        1.65361   0.00001  -0.00056  -0.02091  -0.02207   1.63154
   A48        1.33462   0.00044  -0.00048   0.00648   0.00558   1.34020
   A49        1.81879   0.00070   0.00081   0.02477   0.02572   1.84452
   A50        1.63479   0.00000   0.00005  -0.01317  -0.01333   1.62146
   A51        2.92594   0.00185  -0.00458   0.05591   0.05105   2.97699
   A52        3.23917   0.00035  -0.00188  -0.02608  -0.02763   3.21154
    D1       -1.01707   0.00059   0.00283  -0.00699  -0.00410  -1.02117
    D2       -3.09604   0.00016   0.00637  -0.00087   0.00549  -3.09055
    D3        1.05804   0.00037   0.00497  -0.00523  -0.00023   1.05781
    D4       -3.07793  -0.00017   0.00091  -0.01767  -0.01674  -3.09466
    D5        1.12629  -0.00061   0.00445  -0.01154  -0.00715   1.11914
    D6       -1.00281  -0.00040   0.00304  -0.01590  -0.01286  -1.01568
    D7        1.10313   0.00012   0.00136  -0.01179  -0.01041   1.09273
    D8       -0.97584  -0.00032   0.00490  -0.00566  -0.00081  -0.97665
    D9       -3.10494  -0.00010   0.00350  -0.01002  -0.00653  -3.11147
   D10       -1.88847   0.00121   0.01618   0.02560   0.04181  -1.84666
   D11        1.22372   0.00086   0.01343   0.02641   0.03986   1.26358
   D12        0.23947  -0.00050   0.01211   0.01032   0.02242   0.26188
   D13       -2.93153  -0.00085   0.00937   0.01112   0.02047  -2.91106
   D14        2.31588   0.00037   0.01410   0.01634   0.03044   2.34632
   D15       -0.85511   0.00003   0.01135   0.01714   0.02849  -0.82662
   D16       -2.48468  -0.00037  -0.01537  -0.00320  -0.01857  -2.50325
   D17       -0.45615  -0.00062  -0.01503  -0.01219  -0.02723  -0.48338
   D18        1.68156   0.00097  -0.01054   0.00922  -0.00131   1.68026
   D19       -2.57309   0.00072  -0.01020   0.00022  -0.00996  -2.58305
   D20       -0.37216   0.00023  -0.01333   0.00575  -0.00759  -0.37974
   D21        1.65637  -0.00002  -0.01300  -0.00324  -0.01624   1.64013
   D22       -0.01090  -0.00220  -0.00410  -0.01285  -0.01695  -0.02785
   D23       -3.12342  -0.00184  -0.00137  -0.01362  -0.01499  -3.13841
   D24        0.05064   0.00060   0.00542   0.00677   0.01219   0.06282
   D25       -3.11948   0.00021   0.00270   0.00754   0.01025  -3.10923
   D26        1.87865  -0.00269  -0.00531  -0.13716  -0.14219   1.73646
   D27       -2.58306  -0.00186  -0.00487  -0.10868  -0.11384  -2.69690
   D28       -1.30110   0.00037  -0.00479   0.09428   0.08944  -1.21167
   D29        0.75228   0.00042  -0.00459   0.09126   0.08662   0.83890
   D30        2.89252   0.00032  -0.00414   0.08998   0.08578   2.97831
   D31        1.11608   0.00016  -0.00326   0.06176   0.05839   1.17446
   D32       -3.11372   0.00021  -0.00306   0.05873   0.05557  -3.05816
   D33       -0.97348   0.00010  -0.00261   0.05745   0.05473  -0.91875
   D34        2.93905   0.00056  -0.00454   0.09632   0.09168   3.03073
   D35       -1.29075   0.00061  -0.00434   0.09330   0.08886  -1.20189
   D36        0.84949   0.00050  -0.00389   0.09202   0.08803   0.93752
   D37        0.78722   0.00028  -0.00437   0.08689   0.08278   0.87000
   D38        2.84061   0.00032  -0.00417   0.08387   0.07996   2.92057
   D39       -1.30233   0.00022  -0.00372   0.08259   0.07913  -1.22321
   D40        0.26362  -0.00035   0.00420  -0.10468  -0.09995   0.16368
   D41       -1.82553  -0.00039   0.00269  -0.06079  -0.05849  -1.88402
   D42        2.43752  -0.00036   0.00211  -0.06259  -0.06079   2.37673
   D43        1.60543   0.00017  -0.00558   0.03647   0.03111   1.63653
   D44       -1.49078   0.00021  -0.00467   0.03615   0.03163  -1.45916
   D45       -2.58939   0.00024  -0.00543   0.03087   0.02550  -2.56390
   D46        0.59758   0.00028  -0.00453   0.03054   0.02602   0.62360
   D47       -0.87614   0.00028  -0.00532   0.02473   0.01990  -0.85624
   D48        2.31083   0.00032  -0.00442   0.02441   0.02042   2.33126
   D49       -0.38397   0.00036  -0.00551   0.03351   0.02779  -0.35618
   D50        2.80301   0.00040  -0.00460   0.03318   0.02831   2.83131
   D51        0.86093  -0.00040   0.00366  -0.08398  -0.08038   0.78055
   D52       -1.40526  -0.00022   0.00174  -0.06723  -0.06556  -1.47082
   D53       -1.24503  -0.00052   0.00334  -0.07392  -0.07048  -1.31552
   D54        2.77197  -0.00034   0.00141  -0.05716  -0.05566   2.71630
   D55        2.81686  -0.00062   0.00294  -0.07979  -0.07677   2.74009
   D56        0.55067  -0.00045   0.00102  -0.06303  -0.06195   0.48872
   D57        0.04887  -0.00013   0.00704   0.00876   0.01604   0.06491
   D58       -3.13819  -0.00021   0.00615   0.00897   0.01541  -3.12277
   D59       -2.83486   0.00024  -0.00673  -0.06096  -0.06742  -2.90229
   D60        0.20915  -0.00011  -0.00485  -0.03488  -0.03979   0.16935
   D61        1.78686  -0.00017  -0.00512  -0.05311  -0.05859   1.72826
   D62       -0.08001   0.00038  -0.00163   0.00180   0.00019  -0.07981
   D63        3.10590   0.00043  -0.00074   0.00140   0.00064   3.10654
   D64       -0.42206   0.00030   0.00164   0.05262   0.05439  -0.36767
   D65       -2.23272  -0.00042   0.00082   0.02405   0.02489  -2.20783
   D66        1.65295   0.00039   0.00067   0.06284   0.06340   1.71635
   D67       -0.15771  -0.00033  -0.00015   0.03427   0.03390  -0.12381
   D68       -2.64309   0.00045   0.00004   0.06027   0.06048  -2.58261
   D69        1.82944  -0.00027  -0.00078   0.03170   0.03098   1.86042
         Item               Value     Threshold  Converged?
 Maximum Force            0.004472     0.000450     NO 
 RMS     Force            0.000809     0.000300     NO 
 Maximum Displacement     0.444819     0.001800     NO 
 RMS     Displacement     0.115021     0.001200     NO 
 Predicted change in Energy=-1.104418D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 08:06:55 2021, MaxMem=  4294967296 cpu:       125.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.969026    2.051745    1.526036
      2          6           0       -4.032222    0.970478    1.336230
      3          1           0       -2.018882    1.622712    1.823418
      4          1           0       -3.288234    2.727215    2.312001
      5          1           0       -2.823729    2.616681    0.610659
      6          6           0       -3.581942   -0.024278    0.290327
      7          8           0       -4.067247   -0.036692   -0.828581
      8          8           0       -2.631008   -0.868979    0.568915
      9          1           0       -2.318518   -0.818930    1.475812
     10          7           0       -5.297184    1.554284    0.866275
     11          1           0       -4.180880    0.440180    2.272929
     12          1           0       -6.080753    1.069459    1.282540
     13          1           0       -5.368194    2.509295    1.186216
     14          1           0       -5.835143    4.605265   -0.862766
     15          6           0       -6.032334    4.154836   -1.833562
     16          1           0       -7.842141    5.213337   -2.257777
     17          1           0       -6.416193    6.128507   -2.654589
     18          6           0       -6.844597    5.130527   -2.675028
     19          1           0       -7.216579    2.596029   -2.439754
     20          8           0       -4.152114    2.733581   -2.242281
     21          6           0       -4.655548    3.824553   -2.391993
     22          7           0       -6.734569    2.884306   -1.597116
     23          1           0       -7.456273    3.025175   -0.904334
     24          8           0       -3.978572    4.765258   -3.007126
     25          1           0       -6.928483    4.798387   -3.705359
     26          1           0       -4.463262    5.586552   -3.108755
     27         29           0       -5.525813    1.293836   -1.197846
     28         17           0       -6.460511    0.019591   -2.852771
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528251   0.000000
     3  H    1.084102   2.171704   0.000000
     4  H    1.084386   2.142842   1.752112   0.000000
     5  H    1.085440   2.167232   1.762537   1.767073   0.000000
     6  C    2.492492   1.512020   2.739726   3.426973   2.766255
     7  O    3.333449   2.387891   3.739320   4.255502   3.264680
     8  O    3.092081   2.436344   2.856046   4.050050   3.491233
     9  H    2.943885   2.481581   2.484396   3.770239   3.578708
    10  N    2.470440   1.470311   3.415855   2.738935   2.704072
    11  H    2.150252   1.086610   2.504931   2.455376   3.056494
    12  H    3.272158   2.051623   4.134904   3.406773   3.667905
    13  H    2.465935   2.043351   3.522775   2.375102   2.610957
    14  H    4.521224   4.614952   5.538506   4.482517   3.897956
    15  C    5.009366   4.918146   5.991072   5.172415   4.316861
    16  H    6.932544   6.740491   7.966121   6.913880   6.336798
    17  H    6.780898   6.943718   7.726000   6.783799   5.991708
    18  C    6.492141   6.426947   7.471834   6.579823   5.769102
    19  H    5.836561   5.200057   6.792498   6.166706   5.348138
    20  O    4.008094   3.991071   4.723835   4.635495   3.149213
    21  C    4.619325   4.736447   5.437812   5.020085   3.718930
    22  N    4.962515   4.423791   5.960652   5.213740   4.498951
    23  H    5.195157   4.578868   6.242816   5.273152   4.891067
    24  O    5.378838   5.767840   6.086882   5.737883   4.363304
    25  H    7.112584   6.961238   8.047140   7.331424   6.343253
    26  H    6.017382   6.422758   6.783314   6.240279   5.034108
    27  Cu   3.811971   2.959209   4.640556   4.402313   3.510252
    28  Cl   5.957690   4.934420   6.645661   6.638481   5.653885
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219684   0.000000
     8  O    1.302078   2.169903   0.000000
     9  H    1.906066   2.996694   0.960530   0.000000
    10  N    2.401172   2.629921   3.615124   3.856958   0.000000
    11  H    2.122536   3.140014   2.649465   2.385193   2.113300
    12  H    2.902551   3.120034   4.020888   4.213997   1.011095
    13  H    3.226810   3.497702   4.391580   4.523435   1.009678
    14  H    5.276287   4.967332   6.502579   6.874408   3.547882
    15  C    5.289642   4.737136   6.525307   7.034396   3.820004
    16  H    7.216283   6.622328   8.493566   8.991015   5.442902
    17  H    7.386628   6.845548   8.583904   9.061900   5.879811
    18  C    6.783086   6.150056   8.016954   8.550491   5.265437
    19  H    5.246897   4.409693   6.487359   7.140350   3.962213
    20  O    3.787477   3.111296   4.816121   5.459545   3.516397
    21  C    4.812584   4.207085   5.907197   6.479472   4.022702
    22  N    4.686294   4.029575   5.968085   6.531335   3.146955
    23  H    5.073147   4.567961   6.373232   6.843885   3.155985
    24  O    5.828393   5.273769   6.807982   7.350896   5.201185
    25  H    7.100911   6.311934   8.297996   8.924716   5.838251
    26  H    6.619055   6.080862   7.652208   8.163846   5.723239
    27  Cu   2.780417   2.008501   4.022327   4.679634   2.093012
    28  Cl   4.262293   3.135000   5.211773   6.049451   4.188068
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.233020   0.000000
    13  H    2.621430   1.609393   0.000000
    14  H    5.469653   4.143017   2.968073   0.000000
    15  C    5.838649   4.385429   3.502562   1.088216   0.000000
    16  H    7.530947   5.727832   5.029249   2.518700   2.139108
    17  H    7.850740   6.419305   5.380407   2.422502   2.171822
    18  C    7.319632   5.721720   4.894877   2.139904   1.523092
    19  H    6.006041   4.180429   4.070836   2.903840   2.049337
    20  O    5.064350   4.348944   3.644687   2.870339   2.392122
    21  C    5.782801   4.808737   3.878318   2.083145   1.521997
    22  N    5.241405   3.466059   3.123227   2.076039   1.470811
    23  H    5.244559   3.240263   2.999434   2.264172   2.041372
    24  O    6.828339   6.039812   4.960296   2.840903   2.442910
    25  H    7.891972   6.285117   5.621561   3.051725   2.172755
    26  H    7.451671   6.504143   5.360520   2.808816   2.477482
    27  Cu   3.818882   2.551592   2.680659   3.342682   2.974225
    28  Cl   5.625514   4.283368   4.868798   5.037818   4.280464
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740208   0.000000
    18  C    1.084459   1.086238   0.000000
    19  H    2.697174   3.628385   2.572431   0.000000
    20  O    4.445867   4.101411   3.630713   3.073900   0.000000
    21  C    3.478666   2.911535   2.564685   2.840851   1.210817
    22  N    2.662251   3.427019   2.493895   1.012658   2.666089
    23  H    2.601683   3.711580   2.818157   1.612183   3.576674
    24  O    3.960993   2.815089   2.908231   3.938547   2.177800
    25  H    1.761377   1.770814   1.085788   2.556391   3.756627
    26  H    3.504323   2.076998   2.463094   4.119653   2.997838
    27  Cu   4.674539   5.127272   4.317574   2.469155   2.247389
    28  Cl   5.407210   6.112291   5.128429   2.716663   3.614850
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.416242   0.000000
    23  H    3.270504   1.010272   0.000000
    24  O    1.312101   3.622379   4.420863   0.000000
    25  H    2.799914   2.854120   3.356871   3.031600   0.000000
    26  H    1.911900   3.840055   4.514226   0.959050   2.656022
    27  Cu   2.930508   2.037179   2.609666   4.209301   4.531774
    28  Cl   4.236502   3.139804   3.717726   5.357724   4.876761
                   26         27         28
    26  H    0.000000
    27  Cu   4.817467   0.000000
    28  Cl   5.919931   2.288261   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.35D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.251507    2.482863   -0.287145
      2          6           0       -2.452020    1.061506   -0.811634
      3          1           0       -3.120145    2.826438    0.263040
      4          1           0       -2.105279    3.152378   -1.127538
      5          1           0       -1.384522    2.536591    0.363723
      6          6           0       -2.724131    0.116490    0.336889
      7          8           0       -1.878445   -0.669678    0.729806
      8          8           0       -3.872116    0.158154    0.949915
      9          1           0       -4.495963    0.780276    0.567297
     10          7           0       -1.243619    0.578774   -1.496143
     11          1           0       -3.305866    1.040305   -1.483361
     12          1           0       -1.497808    0.008835   -2.291675
     13          1           0       -0.734257    1.363305   -1.876289
     14          1           0        2.116598    1.646399   -1.100441
     15          6           0        2.450320    0.773674   -0.542590
     16          1           0        4.190315    0.355461   -1.714468
     17          1           0        4.465617    1.582648   -0.511743
     18          6           0        3.959907    0.638610   -0.693297
     19          1           0        2.209786   -1.242422   -0.820588
     20          8           0        0.913323    0.588247    1.281006
     21          6           0        1.971473    1.019952    0.880972
     22          7           0        1.718915   -0.390873   -1.064282
     23          1           0        1.714279   -0.357796   -2.074001
     24          8           0        2.704006    1.762874    1.676629
     25          1           0        4.363613   -0.117359   -0.026612
     26          1           0        3.538195    2.036345    1.290469
     27         29           0       -0.127112   -0.682091   -0.253432
     28         17           0        0.338012   -2.848319    0.318627
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6886677      0.3723270      0.2993273
 Leave Link  202 at Thu Jul 15 08:06:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.3603682787 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2200
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.77D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       7.14%
 GePol: Cavity surface area                          =    294.509 Ang**2
 GePol: Cavity volume                                =    305.975 Ang**3
 Leave Link  301 at Thu Jul 15 08:06:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.18D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.72D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 08:06:57 2021, MaxMem=  4294967296 cpu:        29.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 08:06:57 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960    0.003209    0.007872    0.002718 Ang=   1.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04809634349    
 Leave Link  401 at Thu Jul 15 08:07:23 2021, MaxMem=  4294967296 cpu:       384.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14520000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2182.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.65D-15 for   1716    949.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.04D-13 for   1858   1607.
 E= -2747.55622511599    
 DIIS: error= 1.46D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55622511599     IErMin= 1 ErrMin= 1.46D-02
 ErrMax= 1.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-01 BMatP= 5.46D-01
 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.51D-02 MaxDP=9.44D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.45D-02    CP:  1.51D+00
 E= -2745.24302500409     Delta-E=        2.313200111901 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.03D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.55622511599     IErMin= 1 ErrMin= 1.46D-02
 ErrMax= 6.03D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D+01 BMatP= 5.46D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.973D+00 0.269D-01
 Coeff:      0.973D+00 0.269D-01
 Gap=    -0.297 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=1.13D-01 MaxDP=1.66D+01 DE= 2.31D+00 OVMax= 5.64D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.19D-03    CP:  1.07D+00 -1.18D-01
 E= -2747.57816122227     Delta-E=       -2.335136218177 Rises=F Damp=F
 DIIS: error= 3.77D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57816122227     IErMin= 3 ErrMin= 3.77D-03
 ErrMax= 3.77D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-02 BMatP= 5.46D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-01 0.454D-01 0.940D+00
 Coeff:      0.151D-01 0.454D-01 0.940D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.70D-03 MaxDP=5.13D-01 DE=-2.34D+00 OVMax= 1.21D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.94D-03    CP:  1.04D+00 -5.79D-02  7.21D-01
 E= -2747.58464027426     Delta-E=       -0.006479051991 Rises=F Damp=F
 DIIS: error= 3.77D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58464027426     IErMin= 4 ErrMin= 3.77D-04
 ErrMax= 3.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-03 BMatP= 5.99D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-02 0.499D-02 0.126D+00 0.873D+00
 Coeff:     -0.308D-02 0.499D-02 0.126D+00 0.873D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=1.27D-01 DE=-6.48D-03 OVMax= 6.90D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.73D-04    CP:  1.03D+00 -4.92D-02  6.58D-01  1.04D+00
 E= -2747.58496761888     Delta-E=       -0.000327344625 Rises=F Damp=F
 DIIS: error= 2.20D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58496761888     IErMin= 5 ErrMin= 2.20D-04
 ErrMax= 2.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-04 BMatP= 1.40D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-02-0.615D-03 0.187D-01 0.329D+00 0.655D+00
 Coeff:     -0.168D-02-0.615D-03 0.187D-01 0.329D+00 0.655D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=3.60D-02 DE=-3.27D-04 OVMax= 2.31D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.40D-04    CP:  1.03D+00 -5.17D-02  6.74D-01  1.04D+00  8.63D-01
 E= -2747.58507714477     Delta-E=       -0.000109525889 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58507714477     IErMin= 6 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.52D-05 BMatP= 4.56D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-03-0.535D-03 0.143D-01 0.181D-01 0.180D+00 0.788D+00
 Coeff:     -0.748D-03-0.535D-03 0.143D-01 0.181D-01 0.180D+00 0.788D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=3.76D-02 DE=-1.10D-04 OVMax= 1.39D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.61D-05    CP:  1.03D+00 -5.48D-02  6.91D-01  9.97D-01  8.15D-01
                    CP:  1.29D+00
 E= -2747.58510085932     Delta-E=       -0.000023714551 Rises=F Damp=F
 DIIS: error= 8.30D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58510085932     IErMin= 7 ErrMin= 8.30D-05
 ErrMax= 8.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-05 BMatP= 7.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03-0.129D-03 0.588D-02-0.622D-01-0.704D-01 0.328D+00
 Coeff-Com:  0.799D+00
 Coeff:     -0.108D-03-0.129D-03 0.588D-02-0.622D-01-0.704D-01 0.328D+00
 Coeff:      0.799D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.07D-02 DE=-2.37D-05 OVMax= 1.47D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  1.04D+00 -5.64D-02  6.99D-01  9.75D-01  8.01D-01
                    CP:  1.44D+00  1.51D+00
 E= -2747.58511433827     Delta-E=       -0.000013478950 Rises=F Damp=F
 DIIS: error= 7.06D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58511433827     IErMin= 8 ErrMin= 7.06D-05
 ErrMax= 7.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.96D-06 BMatP= 1.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04 0.200D-04-0.304D-02-0.997D-02-0.423D-01-0.963D-01
 Coeff-Com:  0.188D+00 0.964D+00
 Coeff:      0.934D-04 0.200D-04-0.304D-02-0.997D-02-0.423D-01-0.963D-01
 Coeff:      0.188D+00 0.964D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.71D-05 MaxDP=7.34D-03 DE=-1.35D-05 OVMax= 1.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.04D+00 -5.66D-02  7.01D-01  9.70D-01  7.92D-01
                    CP:  1.55D+00  1.76D+00  1.62D+00
 E= -2747.58512389833     Delta-E=       -0.000009560061 Rises=F Damp=F
 DIIS: error= 6.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58512389833     IErMin= 9 ErrMin= 6.05D-05
 ErrMax= 6.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.04D-06 BMatP= 5.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-04 0.650D-04-0.187D-02 0.125D-01 0.417D-02-0.129D+00
 Coeff-Com: -0.188D+00 0.269D+00 0.103D+01
 Coeff:      0.783D-04 0.650D-04-0.187D-02 0.125D-01 0.417D-02-0.129D+00
 Coeff:     -0.188D+00 0.269D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.10D-05 MaxDP=1.03D-02 DE=-9.56D-06 OVMax= 1.76D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.04D+00 -5.72D-02  7.04D-01  9.64D-01  7.74D-01
                    CP:  1.65D+00  1.97D+00  2.34D+00  1.96D+00
 E= -2747.58513267474     Delta-E=       -0.000008776403 Rises=F Damp=F
 DIIS: error= 5.08D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58513267474     IErMin=10 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-06 BMatP= 4.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-04-0.231D-04 0.327D-02 0.116D-01 0.506D-01 0.100D+00
 Coeff-Com: -0.272D+00-0.121D+01 0.283D+00 0.204D+01
 Coeff:     -0.671D-04-0.231D-04 0.327D-02 0.116D-01 0.506D-01 0.100D+00
 Coeff:     -0.272D+00-0.121D+01 0.283D+00 0.204D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=2.38D-02 DE=-8.78D-06 OVMax= 4.45D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.50D-05    CP:  1.04D+00 -5.83D-02  7.12D-01  9.52D-01  7.32D-01
                    CP:  1.86D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58514845482     Delta-E=       -0.000015780084 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58514845482     IErMin=11 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-06 BMatP= 2.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-04-0.490D-04-0.194D-03-0.487D-02 0.852D-02 0.121D+00
 Coeff-Com:  0.109D+00-0.451D+00-0.654D+00 0.319D+00 0.155D+01
 Coeff:     -0.573D-04-0.490D-04-0.194D-03-0.487D-02 0.852D-02 0.121D+00
 Coeff:      0.109D+00-0.451D+00-0.654D+00 0.319D+00 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.53D-02 DE=-1.58D-05 OVMax= 4.16D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.15D-05    CP:  1.04D+00 -5.89D-02  7.16D-01  9.50D-01  6.96D-01
                    CP:  2.01D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00
 E= -2747.58515582753     Delta-E=       -0.000007372705 Rises=F Damp=F
 DIIS: error= 8.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58515582753     IErMin=12 ErrMin= 8.71D-06
 ErrMax= 8.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-05-0.102D-05-0.233D-02-0.405D-02-0.152D-01 0.183D-02
 Coeff-Com:  0.143D+00 0.319D+00-0.292D+00-0.688D+00 0.440D+00 0.110D+01
 Coeff:      0.254D-05-0.102D-05-0.233D-02-0.405D-02-0.152D-01 0.183D-02
 Coeff:      0.143D+00 0.319D+00-0.292D+00-0.688D+00 0.440D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.12D-05 MaxDP=9.36D-03 DE=-7.37D-06 OVMax= 1.80D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.86D-05    CP:  1.04D+00 -5.91D-02  7.17D-01  9.52D-01  6.80D-01
                    CP:  2.09D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00
 E= -2747.58515692546     Delta-E=       -0.000001097936 Rises=F Damp=F
 DIIS: error= 4.89D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58515692546     IErMin=13 ErrMin= 4.89D-06
 ErrMax= 4.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.01D-08 BMatP= 3.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.842D-05 0.657D-05-0.906D-03-0.733D-03-0.534D-02-0.108D-01
 Coeff-Com:  0.304D-01 0.143D+00-0.403D-02-0.244D+00-0.819D-01 0.367D+00
 Coeff-Com:  0.808D+00
 Coeff:      0.842D-05 0.657D-05-0.906D-03-0.733D-03-0.534D-02-0.108D-01
 Coeff:      0.304D-01 0.143D+00-0.403D-02-0.244D+00-0.819D-01 0.367D+00
 Coeff:      0.808D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=2.42D-03 DE=-1.10D-06 OVMax= 3.53D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  1.04D+00 -5.92D-02  7.17D-01  9.53D-01  6.77D-01
                    CP:  2.11D+00  2.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.40D+00
 E= -2747.58515699857     Delta-E=       -0.000000073109 Rises=F Damp=F
 DIIS: error= 3.86D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58515699857     IErMin=14 ErrMin= 3.86D-06
 ErrMax= 3.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-08 BMatP= 6.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-05 0.166D-05 0.174D-05 0.592D-03 0.117D-02-0.426D-02
 Coeff-Com: -0.191D-01-0.155D-01 0.648D-01 0.550D-01-0.134D+00-0.101D+00
 Coeff-Com:  0.337D+00 0.815D+00
 Coeff:      0.508D-05 0.166D-05 0.174D-05 0.592D-03 0.117D-02-0.426D-02
 Coeff:     -0.191D-01-0.155D-01 0.648D-01 0.550D-01-0.134D+00-0.101D+00
 Coeff:      0.337D+00 0.815D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.65D-06 MaxDP=9.58D-04 DE=-7.31D-08 OVMax= 1.33D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.04D+00 -5.92D-02  7.17D-01  9.55D-01  6.77D-01
                    CP:  2.12D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00  1.58D+00  1.79D+00
 E= -2747.58515702255     Delta-E=       -0.000000023976 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58515702255     IErMin=15 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.99D-09 BMatP= 2.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-06-0.577D-06 0.362D-03 0.301D-03 0.225D-02 0.355D-02
 Coeff-Com: -0.172D-01-0.635D-01 0.234D-01 0.113D+00-0.149D-01-0.166D+00
 Coeff-Com: -0.164D+00 0.273D+00 0.101D+01
 Coeff:     -0.522D-06-0.577D-06 0.362D-03 0.301D-03 0.225D-02 0.355D-02
 Coeff:     -0.172D-01-0.635D-01 0.234D-01 0.113D+00-0.149D-01-0.166D+00
 Coeff:     -0.164D+00 0.273D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=8.03D-04 DE=-2.40D-08 OVMax= 8.26D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.04D+00 -5.92D-02  7.17D-01  9.55D-01  6.77D-01
                    CP:  2.13D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  1.68D+00  2.20D+00  1.77D+00
 E= -2747.58515704009     Delta-E=       -0.000000017546 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58515704009     IErMin=16 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-09 BMatP= 8.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-05-0.493D-06-0.718D-04-0.333D-03-0.126D-02-0.287D-03
 Coeff-Com:  0.127D-01 0.289D-01-0.307D-01-0.588D-01 0.519D-01 0.926D-01
 Coeff-Com: -0.647D-01-0.420D+00-0.343D+00 0.173D+01
 Coeff:     -0.208D-05-0.493D-06-0.718D-04-0.333D-03-0.126D-02-0.287D-03
 Coeff:      0.127D-01 0.289D-01-0.307D-01-0.588D-01 0.519D-01 0.926D-01
 Coeff:     -0.647D-01-0.420D+00-0.343D+00 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=7.62D-04 DE=-1.75D-08 OVMax= 9.59D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.17D-07    CP:  1.04D+00 -5.92D-02  7.17D-01  9.56D-01  6.76D-01
                    CP:  2.14D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.02D+00  1.76D+00  2.33D+00  2.37D+00
                    CP:  2.51D+00
 E= -2747.58515705881     Delta-E=       -0.000000018712 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58515705881     IErMin=17 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-09 BMatP= 5.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-07-0.482D-06-0.315D-03-0.103D-03-0.158D-02-0.332D-02
 Coeff-Com:  0.130D-01 0.515D-01-0.161D-01-0.901D-01 0.844D-02 0.127D+00
 Coeff-Com:  0.130D+00-0.203D+00-0.808D+00-0.869D-01 0.188D+01
 Coeff:      0.850D-07-0.482D-06-0.315D-03-0.103D-03-0.158D-02-0.332D-02
 Coeff:      0.130D-01 0.515D-01-0.161D-01-0.901D-01 0.844D-02 0.127D+00
 Coeff:      0.130D+00-0.203D+00-0.808D+00-0.869D-01 0.188D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=6.51D-04 DE=-1.87D-08 OVMax= 1.45D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  1.04D+00 -5.93D-02  7.18D-01  9.56D-01  6.75D-01
                    CP:  2.15D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  1.83D+00  2.35D+00  3.00D+00
                    CP:  3.00D+00  2.79D+00
 E= -2747.58515707732     Delta-E=       -0.000000018517 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58515707732     IErMin=18 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-09 BMatP= 3.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D-06 0.750D-06-0.784D-04 0.114D-03 0.389D-04-0.108D-02
 Coeff-Com: -0.140D-02 0.530D-02 0.900D-02-0.587D-02-0.219D-01 0.478D-02
 Coeff-Com:  0.821D-01 0.149D+00-0.146D+00-0.100D+01 0.782D+00 0.114D+01
 Coeff:      0.899D-06 0.750D-06-0.784D-04 0.114D-03 0.389D-04-0.108D-02
 Coeff:     -0.140D-02 0.530D-02 0.900D-02-0.587D-02-0.219D-01 0.478D-02
 Coeff:      0.821D-01 0.149D+00-0.146D+00-0.100D+01 0.782D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.86D-06 MaxDP=4.26D-04 DE=-1.85D-08 OVMax= 1.05D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.04D+00 -5.93D-02  7.18D-01  9.56D-01  6.74D-01
                    CP:  2.15D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.88D+00  2.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00
 E= -2747.58515708424     Delta-E=       -0.000000006922 Rises=F Damp=F
 DIIS: error= 5.69D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58515708424     IErMin=19 ErrMin= 5.69D-07
 ErrMax= 5.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.40D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-06-0.961D-07 0.122D-03 0.492D-04 0.744D-03 0.141D-02
 Coeff-Com: -0.644D-02-0.236D-01 0.908D-02 0.415D-01-0.765D-02-0.580D-01
 Coeff-Com: -0.461D-01 0.130D+00 0.355D+00-0.171D+00-0.743D+00 0.249D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.272D-06-0.961D-07 0.122D-03 0.492D-04 0.744D-03 0.141D-02
 Coeff:     -0.644D-02-0.236D-01 0.908D-02 0.415D-01-0.765D-02-0.580D-01
 Coeff:     -0.461D-01 0.130D+00 0.355D+00-0.171D+00-0.743D+00 0.249D+00
 Coeff:      0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=2.96D-04 DE=-6.92D-09 OVMax= 6.28D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.04D+00 -5.93D-02  7.18D-01  9.56D-01  6.73D-01
                    CP:  2.16D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.90D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00  1.69D+00
 E= -2747.58515708630     Delta-E=       -0.000000002054 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708630     IErMin=20 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-10 BMatP= 4.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.985D-07-0.927D-07 0.374D-04-0.326D-04 0.674D-04 0.595D-03
 Coeff-Com: -0.222D-03-0.481D-02-0.157D-02 0.696D-02 0.531D-02-0.821D-02
 Coeff-Com: -0.260D-01-0.323D-01 0.786D-01 0.274D+00-0.316D+00-0.283D+00
 Coeff-Com:  0.154D+00 0.115D+01
 Coeff:     -0.985D-07-0.927D-07 0.374D-04-0.326D-04 0.674D-04 0.595D-03
 Coeff:     -0.222D-03-0.481D-02-0.157D-02 0.696D-02 0.531D-02-0.821D-02
 Coeff:     -0.260D-01-0.323D-01 0.786D-01 0.274D+00-0.316D+00-0.283D+00
 Coeff:      0.154D+00 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.11D-07 MaxDP=7.74D-05 DE=-2.05D-09 OVMax= 2.05D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58515708646     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708646     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-06-0.260D-04-0.194D-04-0.189D-03-0.203D-03 0.183D-02
 Coeff-Com:  0.528D-02-0.302D-02-0.967D-02 0.343D-02 0.139D-01 0.574D-02
 Coeff-Com: -0.482D-01-0.822D-01 0.136D+00 0.124D+00-0.160D+00-0.331D+00
 Coeff-Com:  0.337D+00 0.101D+01
 Coeff:     -0.120D-06-0.260D-04-0.194D-04-0.189D-03-0.203D-03 0.183D-02
 Coeff:      0.528D-02-0.302D-02-0.967D-02 0.343D-02 0.139D-01 0.574D-02
 Coeff:     -0.482D-01-0.822D-01 0.136D+00 0.124D+00-0.160D+00-0.331D+00
 Coeff:      0.337D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=5.66D-05 DE=-1.62D-10 OVMax= 7.43D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.00D+00
 E= -2747.58515708652     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708652     IErMin=20 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-12 BMatP= 3.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04 0.507D-05-0.450D-04-0.156D-03 0.403D-03 0.200D-02
 Coeff-Com: -0.270D-03-0.340D-02-0.337D-03 0.463D-02 0.639D-02-0.298D-02
 Coeff-Com: -0.346D-01-0.290D-01 0.976D-01 0.227D-01-0.113D+00-0.175D+00
 Coeff-Com:  0.251D+00 0.974D+00
 Coeff:     -0.149D-04 0.507D-05-0.450D-04-0.156D-03 0.403D-03 0.200D-02
 Coeff:     -0.270D-03-0.340D-02-0.337D-03 0.463D-02 0.639D-02-0.298D-02
 Coeff:     -0.346D-01-0.290D-01 0.976D-01 0.227D-01-0.113D+00-0.175D+00
 Coeff:      0.251D+00 0.974D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=3.34D-05 DE=-6.37D-11 OVMax= 2.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.59D-08    CP:  1.00D+00  1.40D+00
 E= -2747.58515708659     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 5.58D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708659     IErMin=20 ErrMin= 5.58D-08
 ErrMax= 5.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-12 BMatP= 8.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05 0.201D-04 0.281D-05-0.222D-03-0.461D-03 0.491D-03
 Coeff-Com:  0.830D-03-0.687D-03-0.134D-02 0.875D-03 0.974D-02 0.752D-02
 Coeff-Com: -0.418D-01 0.189D-02 0.458D-01 0.486D-01-0.132D+00-0.193D+00
 Coeff-Com:  0.241D+00 0.101D+01
 Coeff:      0.217D-05 0.201D-04 0.281D-05-0.222D-03-0.461D-03 0.491D-03
 Coeff:      0.830D-03-0.687D-03-0.134D-02 0.875D-03 0.974D-02 0.752D-02
 Coeff:     -0.418D-01 0.189D-02 0.458D-01 0.486D-01-0.132D+00-0.193D+00
 Coeff:      0.241D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.40D-08 MaxDP=8.21D-06 DE=-6.46D-11 OVMax= 1.74D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.51D+00  1.14D+00
 E= -2747.58515708658     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 4.72D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58515708659     IErMin=20 ErrMin= 4.72D-08
 ErrMax= 4.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-12 BMatP= 3.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-05-0.198D-04 0.252D-04 0.106D-03-0.772D-04-0.154D-03
 Coeff-Com:  0.163D-03 0.158D-03-0.158D-03-0.166D-02 0.152D-02 0.896D-02
 Coeff-Com: -0.111D-01-0.942D-02 0.132D-01 0.483D-01-0.401D-01-0.249D+00
 Coeff-Com: -0.450D-01 0.128D+01
 Coeff:     -0.602D-05-0.198D-04 0.252D-04 0.106D-03-0.772D-04-0.154D-03
 Coeff:      0.163D-03 0.158D-03-0.158D-03-0.166D-02 0.152D-02 0.896D-02
 Coeff:     -0.111D-01-0.942D-02 0.132D-01 0.483D-01-0.401D-01-0.249D+00
 Coeff:     -0.450D-01 0.128D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.19D-06 DE= 1.09D-11 OVMax= 1.88D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.52D+00  1.16D+00  1.69D+00
 E= -2747.58515708657     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 3.97D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58515708659     IErMin=20 ErrMin= 3.97D-08
 ErrMax= 3.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-12 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-05 0.769D-04 0.176D-03-0.215D-03-0.311D-03 0.278D-03
 Coeff-Com:  0.604D-03-0.137D-03-0.448D-02-0.519D-02 0.188D-01 0.536D-02
 Coeff-Com: -0.239D-01-0.355D-01 0.672D-01 0.136D+00-0.756D-01-0.705D+00
 Coeff-Com: -0.327D+00 0.195D+01
 Coeff:      0.536D-05 0.769D-04 0.176D-03-0.215D-03-0.311D-03 0.278D-03
 Coeff:      0.604D-03-0.137D-03-0.448D-02-0.519D-02 0.188D-01 0.536D-02
 Coeff:     -0.239D-01-0.355D-01 0.672D-01 0.136D+00-0.756D-01-0.705D+00
 Coeff:     -0.327D+00 0.195D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.78D-08 MaxDP=6.01D-06 DE= 7.28D-12 OVMax= 3.21D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.59D-08    CP:  1.00D+00  1.55D+00  1.51D+00  2.25D+00  2.20D+00
 E= -2747.58515708657     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58515708659     IErMin=20 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.53D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-04 0.456D-04-0.116D-04-0.232D-04-0.177D-04-0.106D-03
 Coeff-Com: -0.695D-03-0.136D-02-0.684D-03 0.645D-02 0.144D-02-0.474D-02
 Coeff-Com: -0.137D-01-0.311D-02 0.471D-01 0.120D+00-0.814D-01-0.869D+00
 Coeff-Com:  0.647D-01 0.174D+01
 Coeff:      0.295D-04 0.456D-04-0.116D-04-0.232D-04-0.177D-04-0.106D-03
 Coeff:     -0.695D-03-0.136D-02-0.684D-03 0.645D-02 0.144D-02-0.474D-02
 Coeff:     -0.137D-01-0.311D-02 0.471D-01 0.120D+00-0.814D-01-0.869D+00
 Coeff:      0.647D-01 0.174D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=4.19D-06 DE=-2.73D-12 OVMax= 3.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.62D+00  1.64D+00  2.78D+00  3.00D+00
                    CP:  1.35D+00
 E= -2747.58515708659     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708659     IErMin=20 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-13 BMatP= 6.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-04 0.477D-04 0.181D-04-0.100D-03 0.607D-04 0.555D-03
 Coeff-Com:  0.237D-02 0.432D-03-0.130D-01 0.322D-02 0.164D-01 0.126D-01
 Coeff-Com: -0.531D-01-0.564D-01 0.125D+00 0.390D+00-0.169D+00-0.105D+01
 Coeff-Com:  0.411D+00 0.138D+01
 Coeff:     -0.537D-04 0.477D-04 0.181D-04-0.100D-03 0.607D-04 0.555D-03
 Coeff:      0.237D-02 0.432D-03-0.130D-01 0.322D-02 0.164D-01 0.126D-01
 Coeff:     -0.531D-01-0.564D-01 0.125D+00 0.390D+00-0.169D+00-0.105D+01
 Coeff:      0.411D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.93D-08 MaxDP=4.37D-06 DE=-2.09D-11 OVMax= 2.96D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.68D+00  1.86D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.59D+00
 E= -2747.58515708660     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 3.05D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708660     IErMin=20 ErrMin= 3.05D-09
 ErrMax= 3.05D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-14 BMatP= 2.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.947D-05-0.320D-04-0.339D-04 0.966D-04 0.386D-03 0.760D-03
 Coeff-Com: -0.118D-03-0.446D-02 0.106D-02 0.499D-02 0.496D-02-0.129D-01
 Coeff-Com: -0.208D-01 0.109D-01 0.112D+00 0.109D+00-0.281D+00-0.198D+00
 Coeff-Com:  0.358D+00 0.916D+00
 Coeff:      0.947D-05-0.320D-04-0.339D-04 0.966D-04 0.386D-03 0.760D-03
 Coeff:     -0.118D-03-0.446D-02 0.106D-02 0.499D-02 0.496D-02-0.129D-01
 Coeff:     -0.208D-01 0.109D-01 0.112D+00 0.109D+00-0.281D+00-0.198D+00
 Coeff:      0.358D+00 0.916D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.70D-06 DE=-8.19D-12 OVMax= 5.70D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.45D-09    CP:  1.00D+00  1.70D+00  1.92D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  1.67D+00  1.16D+00
 E= -2747.58515708661     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.66D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58515708661     IErMin=20 ErrMin= 1.66D-09
 ErrMax= 1.66D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-14 BMatP= 3.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.918D-05 0.148D-04 0.169D-04 0.559D-05-0.247D-03-0.621D-04
 Coeff-Com:  0.107D-02-0.314D-03-0.158D-02-0.595D-03 0.606D-02 0.250D-02
 Coeff-Com: -0.230D-01-0.252D-01 0.954D-01 0.635D-01-0.182D+00-0.102D+00
 Coeff-Com:  0.485D+00 0.682D+00
 Coeff:     -0.918D-05 0.148D-04 0.169D-04 0.559D-05-0.247D-03-0.621D-04
 Coeff:      0.107D-02-0.314D-03-0.158D-02-0.595D-03 0.606D-02 0.250D-02
 Coeff:     -0.230D-01-0.252D-01 0.954D-01 0.635D-01-0.182D+00-0.102D+00
 Coeff:      0.485D+00 0.682D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.56D-09 MaxDP=5.15D-07 DE=-1.00D-11 OVMax= 1.65D-07

 Error on total polarization charges =  0.01476
 SCF Done:  E(UBHandHLYP) =  -2747.58515709     A.U. after   29 cycles
            NFock= 29  Conv=0.26D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739140124493D+03 PE=-9.651757137086D+03 EE= 2.592671487228D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 08:12:56 2021, MaxMem=  4294967296 cpu:      4963.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12761454D+03


 **** Warning!!: The largest beta MO coefficient is  0.12951896D+03

 Leave Link  801 at Thu Jul 15 08:12:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 08:12:59 2021, MaxMem=  4294967296 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 08:12:59 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 08:17:56 2021, MaxMem=  4294967296 cpu:      4435.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.71D+00 5.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-03 6.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.43D-05 5.11D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-07 4.48D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-09 5.32D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-11 4.85D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-13 3.13D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.95D-15 4.01D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D-14 1.10D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 08:38:18 2021, MaxMem=  4294967296 cpu:     18395.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 08:38:35 2021, MaxMem=  4294967296 cpu:       244.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 08:38:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 08:42:26 2021, MaxMem=  4294967296 cpu:      3485.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.79573295D-02 5.64989983D+00-4.81563862D+00
 Polarizability= 1.70177724D+02-1.83499104D+00 1.59100915D+02
                -4.08887547D+00-4.93011538D+00 1.36882885D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000179277    0.000053892   -0.000074639
      2        6           0.000092955   -0.000084976    0.000103730
      3        1          -0.000025150   -0.000265581   -0.000123552
      4        1          -0.000053884    0.000136389    0.000138406
      5        1           0.000196832    0.000070495   -0.000015342
      6        6           0.000370050    0.000019252    0.000094450
      7        8          -0.000226453   -0.000216011    0.000192131
      8        8           0.000034578    0.000136719    0.000187991
      9        1          -0.000329560    0.000077279    0.000192092
     10        7          -0.000153317    0.000123194   -0.000314682
     11        1           0.000052112   -0.000088941    0.000099737
     12        1          -0.000075333   -0.000052936    0.000035747
     13        1          -0.000170191   -0.000193470   -0.000439922
     14        1          -0.000163231    0.000150782    0.000112867
     15        6           0.000577358   -0.000237656    0.000205054
     16        1           0.000105930    0.000226670    0.000098743
     17        1          -0.000013638   -0.000107132   -0.000498942
     18        6           0.000066935    0.000110413   -0.000040482
     19        1          -0.000027416   -0.000069096    0.000161000
     20        8           0.000107811    0.000451545   -0.000307110
     21        6           0.000010104    0.000368947    0.000007521
     22        7          -0.000548588   -0.000026823   -0.000107716
     23        1           0.000257467   -0.000053252    0.000471900
     24        8           0.000021904   -0.000204961    0.000196130
     25        1          -0.000407994   -0.000012168   -0.000102020
     26        1           0.000010893   -0.000071398    0.000228242
     27       29           0.000276900   -0.000181841   -0.000350372
     28       17          -0.000166352   -0.000059334   -0.000150960
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000577358 RMS     0.000209412
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 08:42:26 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003453700 RMS     0.000469679
 Search for a local minimum.
 Step number  27 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46968D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.41D-04 DEPred=-1.10D-03 R= 7.61D-01
 TightC=F SS=  1.41D+00  RLast= 4.51D-01 DXNew= 6.3067D-01 1.3543D+00
 Trust test= 7.61D-01 RLast= 4.51D-01 DXMaxT set to 6.31D-01
 ITU=  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1
 ITU=  1  0  1  0  0  1  0
     Eigenvalues ---   -0.02758  -0.00052  -0.00003   0.00200   0.00243
     Eigenvalues ---    0.00318   0.00526   0.00687   0.01173   0.01343
     Eigenvalues ---    0.01404   0.02216   0.02671   0.03078   0.03345
     Eigenvalues ---    0.03670   0.03851   0.03949   0.04222   0.04363
     Eigenvalues ---    0.04479   0.04698   0.04825   0.04920   0.05165
     Eigenvalues ---    0.05437   0.05587   0.05939   0.06068   0.06295
     Eigenvalues ---    0.06970   0.07255   0.08555   0.09336   0.09783
     Eigenvalues ---    0.10740   0.11820   0.13219   0.13316   0.15116
     Eigenvalues ---    0.15755   0.16092   0.16159   0.17015   0.17075
     Eigenvalues ---    0.17238   0.18239   0.19423   0.20430   0.21666
     Eigenvalues ---    0.22659   0.23525   0.24192   0.27610   0.28313
     Eigenvalues ---    0.30634   0.32334   0.32651   0.33192   0.35779
     Eigenvalues ---    0.35938   0.35999   0.36220   0.36228   0.36526
     Eigenvalues ---    0.36879   0.37110   0.38219   0.42985   0.47655
     Eigenvalues ---    0.47848   0.48962   0.52236   0.55705   0.56132
     Eigenvalues ---    0.86139   0.86502   1.99384
 Eigenvalue     1 is  -2.76D-02 should be greater than     0.000000 Eigenvector:
                          D26       D27       D22       D23       D65
   1                   -0.64536  -0.51094  -0.27418  -0.19045  -0.16079
                          D67       A49       D69       D19       D18
   1                   -0.13044   0.12759  -0.12451   0.12393   0.11434
 Eigenvalue     2 is  -5.16D-04 should be greater than     0.000000 Eigenvector:
                          D45       D46       D43       D44       D49
   1                   -0.27607  -0.27010  -0.26608  -0.26011  -0.24025
                          D40       D50       D54       D52       D47
   1                    0.23819  -0.23427   0.23319   0.22417  -0.22233
 Eigenvalue     3 is  -2.73D-05 should be greater than     0.000000 Eigenvector:
                          D17       D16       D21       D20       D19
   1                   -0.29324  -0.28656  -0.28581  -0.27913  -0.25672
                          D18       D10       D11       D14       D15
   1                   -0.25004   0.20977   0.19048   0.17811   0.15882
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.75935526D-02 EMin=-2.75801863D-02
 I=     1 Eig=   -2.76D-02 Dot1= -3.63D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -5.16D-04 Dot1= -8.67D-05
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  4.50D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.26D-05.
 Quintic linear search produced a step of  0.33216.
 Iteration  1 RMS(Cart)=  0.24125811 RMS(Int)=  0.01944237
 Iteration  2 RMS(Cart)=  0.09739971 RMS(Int)=  0.00225656
 Iteration  3 RMS(Cart)=  0.00435891 RMS(Int)=  0.00033427
 Iteration  4 RMS(Cart)=  0.00000614 RMS(Int)=  0.00033425
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00033425
 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88798   0.00020  -0.00034  -0.00311  -0.00345   2.88452
    R2        2.04866   0.00005  -0.00027   0.00119   0.00092   2.04958
    R3        2.04919   0.00020  -0.00021  -0.00187  -0.00208   2.04711
    R4        2.05118   0.00008  -0.00072  -0.00071  -0.00143   2.04976
    R5        2.85730  -0.00065  -0.00109  -0.00900  -0.01009   2.84722
    R6        2.77849   0.00051   0.00007  -0.00082  -0.00075   2.77773
    R7        2.05339   0.00012  -0.00062   0.00065   0.00003   2.05343
    R8        2.30487  -0.00008  -0.00011   0.00045   0.00034   2.30521
    R9        2.46057  -0.00026   0.00010  -0.00086  -0.00076   2.45981
   R10        3.79552   0.00017  -0.00165  -0.01297  -0.01463   3.78089
   R11        1.81514   0.00007   0.00045  -0.00011   0.00034   1.81548
   R12        1.91069   0.00010  -0.00027  -0.00245  -0.00271   1.90798
   R13        1.90802  -0.00032   0.00045  -0.00049  -0.00004   1.90797
   R14        2.05643   0.00014  -0.00037  -0.00104  -0.00140   2.05503
   R15        2.87823   0.00057  -0.00065   0.00008  -0.00057   2.87765
   R16        3.87269   0.00007   0.00042  -0.01288  -0.01259   3.86009
   R17        2.87616  -0.00006   0.00038  -0.00681  -0.00663   2.86953
   R18        2.77943   0.00018  -0.00039   0.00376   0.00263   2.78206
   R19        2.04933  -0.00003   0.00007   0.00068   0.00075   2.05008
   R20        2.05269  -0.00012  -0.00017  -0.00030  -0.00047   2.05222
   R21        2.05184   0.00013  -0.00037  -0.00069  -0.00106   2.05078
   R22        1.91365  -0.00020   0.00017   0.00115   0.00178   1.91542
   R23        3.04658   0.00004   0.00110   0.00221   0.00345   3.05003
   R24        2.28811   0.00002   0.00024   0.00110   0.00162   2.28974
   R25        4.24695   0.00041  -0.00200  -0.03292  -0.03444   4.21252
   R26        2.47951  -0.00038  -0.00010  -0.00021  -0.00031   2.47920
   R27        1.90914   0.00011  -0.00038  -0.00130  -0.00174   1.90740
   R28        3.84971   0.00001   0.00059  -0.02631  -0.02592   3.82379
   R29        1.81234  -0.00008   0.00012  -0.00039  -0.00026   1.81208
   R30        4.32419   0.00021  -0.00164   0.06194   0.06030   4.38449
    A1        1.94314  -0.00044   0.00326  -0.00791  -0.00465   1.93849
    A2        1.90281   0.00006   0.00124   0.00632   0.00754   1.91035
    A3        1.93545   0.00030  -0.00651   0.00967   0.00315   1.93860
    A4        1.88146   0.00017   0.00120   0.00051   0.00170   1.88315
    A5        1.89651  -0.00002   0.00010  -0.00618  -0.00607   1.89044
    A6        1.90334  -0.00008   0.00093  -0.00265  -0.00175   1.90158
    A7        1.92219  -0.00008  -0.00329   0.00665   0.00331   1.92550
    A8        1.93617   0.00076  -0.00444   0.01712   0.01263   1.94880
    A9        1.91071  -0.00027   0.00448  -0.00468  -0.00025   1.91046
   A10        1.87165  -0.00086   0.00143  -0.00159  -0.00026   1.87140
   A11        1.89227   0.00033   0.00041  -0.02151  -0.02110   1.87117
   A12        1.93009   0.00010   0.00140   0.00328   0.00462   1.93470
   A13        2.12090  -0.00210  -0.00042   0.00909   0.00840   2.12930
   A14        2.09012   0.00028  -0.00008  -0.00955  -0.00990   2.08022
   A15        2.07175   0.00182   0.00048   0.00164   0.00185   2.07360
   A16        2.03853  -0.00345  -0.00105   0.01858   0.01753   2.05606
   A17        1.98865  -0.00055   0.00092  -0.01032  -0.00939   1.97926
   A18        1.92277  -0.00006   0.00084   0.00455   0.00540   1.92817
   A19        1.91218   0.00059  -0.00136  -0.00596  -0.00731   1.90486
   A20        1.84272  -0.00009  -0.00212  -0.00418  -0.00630   1.83642
   A21        1.90111   0.00007  -0.00194  -0.00497  -0.00721   1.89391
   A22        2.32325   0.00003  -0.00472   0.00887   0.00315   2.32640
   A23        1.82681  -0.00014   0.00002  -0.00796  -0.00793   1.81888
   A24        1.87618   0.00009   0.00003   0.01297   0.01373   1.88991
   A25        1.58647  -0.00015  -0.00759  -0.01749  -0.02455   1.56192
   A26        2.00284   0.00013   0.00092   0.00510   0.00671   2.00955
   A27        1.96878  -0.00022  -0.00145  -0.00318  -0.00483   1.96395
   A28        1.82259   0.00011   0.01313   0.01711   0.02974   1.85233
   A29        1.87908   0.00008   0.00250  -0.00152   0.00010   1.87918
   A30        1.90383  -0.00005  -0.00125  -0.00318  -0.00443   1.89940
   A31        1.94747   0.00034   0.00095   0.00026   0.00121   1.94868
   A32        1.94927   0.00024  -0.00024   0.00401   0.00377   1.95304
   A33        1.86021  -0.00012  -0.00059   0.00131   0.00072   1.86093
   A34        1.89378  -0.00015   0.00176   0.00117   0.00293   1.89671
   A35        1.90643  -0.00030  -0.00061  -0.00367  -0.00428   1.90215
   A36        1.16116   0.00009  -0.00057   0.00587   0.00533   1.16649
   A37        1.96118  -0.00011   0.00143   0.01077   0.01157   1.97275
   A38        2.12501   0.00008   0.00092   0.00075   0.00064   2.12565
   A39        2.07505  -0.00004  -0.00112  -0.00041  -0.00101   2.07404
   A40        2.08223  -0.00005   0.00019  -0.00033   0.00038   2.08261
   A41        1.90801   0.00006  -0.00019   0.00468   0.00507   1.91308
   A42        2.00714  -0.00001   0.00391   0.02037   0.02243   2.02957
   A43        1.79595  -0.00009   0.00056  -0.02430  -0.02318   1.77277
   A44        1.98049  -0.00009  -0.00581   0.00618   0.00072   1.98121
   A45        1.98547  -0.00025  -0.00050  -0.00320  -0.00370   1.98177
   A46        1.63679   0.00126   0.01510  -0.03787  -0.02257   1.61422
   A47        1.63154   0.00061  -0.00733  -0.00581  -0.01401   1.61753
   A48        1.34020   0.00004   0.00185   0.00225   0.00350   1.34370
   A49        1.84452   0.00016   0.00854  -0.05370  -0.04508   1.79944
   A50        1.62146   0.00020  -0.00443  -0.01611  -0.02094   1.60051
   A51        2.97699   0.00130   0.01696  -0.03562  -0.01907   2.95792
   A52        3.21154   0.00120  -0.00918  -0.02547  -0.03426   3.17728
    D1       -1.02117  -0.00023  -0.00136   0.01350   0.01218  -1.00899
    D2       -3.09055   0.00040   0.00182   0.00054   0.00234  -3.08821
    D3        1.05781  -0.00005  -0.00008  -0.01173  -0.01180   1.04601
    D4       -3.09466  -0.00021  -0.00556   0.01366   0.00814  -3.08652
    D5        1.11914   0.00042  -0.00237   0.00070  -0.00170   1.11744
    D6       -1.01568  -0.00003  -0.00427  -0.01157  -0.01584  -1.03152
    D7        1.09273  -0.00035  -0.00346   0.00690   0.00346   1.09619
    D8       -0.97665   0.00028  -0.00027  -0.00607  -0.00638  -0.98303
    D9       -3.11147  -0.00016  -0.00217  -0.01833  -0.02052  -3.13199
   D10       -1.84666  -0.00032   0.01389  -0.05435  -0.04043  -1.88709
   D11        1.26358  -0.00021   0.01324  -0.00970   0.00355   1.26713
   D12        0.26188   0.00004   0.00745  -0.03071  -0.02329   0.23859
   D13       -2.91106   0.00015   0.00680   0.01394   0.02069  -2.89036
   D14        2.34632  -0.00014   0.01011  -0.03941  -0.02928   2.31704
   D15       -0.82662  -0.00002   0.00946   0.00524   0.01470  -0.81192
   D16       -2.50325  -0.00018  -0.00617  -0.04589  -0.05208  -2.55533
   D17       -0.48338   0.00002  -0.00904  -0.05179  -0.06085  -0.54423
   D18        1.68026   0.00001  -0.00043  -0.06298  -0.06343   1.61683
   D19       -2.58305   0.00020  -0.00331  -0.06888  -0.07221  -2.65526
   D20       -0.37974   0.00006  -0.00252  -0.03799  -0.04048  -0.42022
   D21        1.64013   0.00026  -0.00540  -0.04389  -0.04925   1.59088
   D22       -0.02785  -0.00043  -0.00563   0.14261   0.13711   0.10926
   D23       -3.13841  -0.00051  -0.00498   0.09861   0.09350  -3.04492
   D24        0.06282   0.00015   0.00405  -0.02886  -0.02471   0.03811
   D25       -3.10923   0.00020   0.00340   0.01468   0.01798  -3.09125
   D26        1.73646  -0.00018  -0.04723   0.34418   0.29676   2.03322
   D27       -2.69690   0.00013  -0.03781   0.28656   0.24894  -2.44796
   D28       -1.21167   0.00011   0.02971   0.00905   0.03864  -1.17302
   D29        0.83890   0.00014   0.02877   0.00883   0.03748   0.87638
   D30        2.97831   0.00017   0.02849   0.00716   0.03554   3.01385
   D31        1.17446   0.00010   0.01939   0.00808   0.02741   1.20187
   D32       -3.05816   0.00012   0.01846   0.00785   0.02625  -3.03191
   D33       -0.91875   0.00015   0.01818   0.00619   0.02431  -0.89444
   D34        3.03073   0.00017   0.03045   0.01938   0.04951   3.08024
   D35       -1.20189   0.00019   0.02952   0.01916   0.04835  -1.15354
   D36        0.93752   0.00023   0.02924   0.01749   0.04641   0.98393
   D37        0.87000   0.00014   0.02750   0.01996   0.04796   0.91796
   D38        2.92057   0.00017   0.02656   0.01974   0.04680   2.96737
   D39       -1.22321   0.00020   0.02628   0.01807   0.04486  -1.17835
   D40        0.16368  -0.00005  -0.03320  -0.05799  -0.09097   0.07270
   D41       -1.88402   0.00000  -0.01943  -0.03661  -0.05623  -1.94025
   D42        2.37673  -0.00011  -0.02019  -0.03923  -0.05982   2.31691
   D43        1.63653   0.00002   0.01033   0.07548   0.08575   1.72228
   D44       -1.45916   0.00019   0.01051   0.07513   0.08554  -1.37362
   D45       -2.56390   0.00008   0.00847   0.06681   0.07522  -2.48868
   D46        0.62360   0.00025   0.00864   0.06646   0.07500   0.69860
   D47       -0.85624   0.00001   0.00661   0.05696   0.06420  -0.79204
   D48        2.33126   0.00018   0.00678   0.05661   0.06398   2.39524
   D49       -0.35618  -0.00005   0.00923   0.06513   0.07385  -0.28233
   D50        2.83131   0.00012   0.00940   0.06478   0.07363   2.90495
   D51        0.78055  -0.00015  -0.02670  -0.03613  -0.06269   0.71786
   D52       -1.47082  -0.00008  -0.02178  -0.06567  -0.08760  -1.55842
   D53       -1.31552  -0.00017  -0.02341  -0.03669  -0.05993  -1.37545
   D54        2.71630  -0.00009  -0.01849  -0.06623  -0.08484   2.63146
   D55        2.74009  -0.00024  -0.02550  -0.03986  -0.06525   2.67483
   D56        0.48872  -0.00016  -0.02058  -0.06940  -0.09017   0.39855
   D57        0.06491   0.00020   0.00533  -0.02423  -0.01914   0.04577
   D58       -3.12277   0.00003   0.00512  -0.02389  -0.01896   3.14145
   D59       -2.90229   0.00099  -0.02240  -0.03841  -0.06034  -2.96263
   D60        0.16935  -0.00021  -0.01322  -0.01294  -0.02608   0.14327
   D61        1.72826  -0.00003  -0.01946  -0.01669  -0.03666   1.69160
   D62       -0.07981   0.00008   0.00006   0.02178   0.02184  -0.05797
   D63        3.10654   0.00024   0.00021   0.02141   0.02163   3.12816
   D64       -0.36767   0.00022   0.01807   0.04532   0.06393  -0.30375
   D65       -2.20783   0.00010   0.00827   0.09682   0.10546  -2.10237
   D66        1.71635   0.00021   0.02106   0.02374   0.04467   1.76101
   D67       -0.12381   0.00009   0.01126   0.07524   0.08620  -0.03761
   D68       -2.58261   0.00022   0.02009   0.01487   0.03528  -2.54733
   D69        1.86042   0.00010   0.01029   0.06636   0.07681   1.93723
         Item               Value     Threshold  Converged?
 Maximum Force            0.003454     0.000450     NO 
 RMS     Force            0.000470     0.000300     NO 
 Maximum Displacement     1.007514     0.001800     NO 
 RMS     Displacement     0.326259     0.001200     NO 
 Predicted change in Energy=-3.161030D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 08:42:36 2021, MaxMem=  4294967296 cpu:       130.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.072499    1.878223    1.903810
      2          6           0       -4.011227    0.766221    1.443152
      3          1           0       -2.084512    1.488372    2.123434
      4          1           0       -3.462091    2.327214    2.809422
      5          1           0       -2.974786    2.645944    1.143813
      6          6           0       -3.448587    0.076552    0.227469
      7          8           0       -3.934168    0.223636   -0.881875
      8          8           0       -2.421714   -0.711776    0.363213
      9          1           0       -2.129932   -0.804990    1.273785
     10          7           0       -5.333379    1.291069    1.072895
     11          1           0       -4.097621    0.017816    2.226212
     12          1           0       -6.054999    0.622238    1.299485
     13          1           0       -5.537425    2.102688    1.637735
     14          1           0       -5.656381    4.970835   -1.198246
     15          6           0       -5.980067    4.341441   -2.023891
     16          1           0       -7.834598    5.349141   -2.351501
     17          1           0       -6.500426    6.113060   -3.168067
     18          6           0       -6.923868    5.148078   -2.905628
     19          1           0       -7.249590    2.746592   -2.155344
     20          8           0       -4.185388    2.826982   -2.468983
     21          6           0       -4.686906    3.907401   -2.691091
     22          7           0       -6.619886    3.139146   -1.464870
     23          1           0       -7.198603    3.397542   -0.679308
     24          8           0       -4.073737    4.748431   -3.489758
     25          1           0       -7.181236    4.616143   -3.815860
     26          1           0       -4.548512    5.571871   -3.616421
     27         29           0       -5.401029    1.568629   -1.087696
     28         17           0       -6.596782    0.204412   -2.534165
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526423   0.000000
     3  H    1.084590   2.167145   0.000000
     4  H    1.083285   2.145914   1.752700   0.000000
     5  H    1.084684   2.167297   1.758471   1.764457   0.000000
     6  C    2.489495   1.506682   2.729216   3.425222   2.768745
     7  O    3.352637   2.388741   3.748689   4.274760   3.300212
     8  O    3.083027   2.424313   2.837734   4.037546   3.491348
     9  H    2.912902   2.456961   2.446114   3.734103   3.555224
    10  N    2.479265   1.469912   3.420190   2.755149   2.720970
    11  H    2.148473   1.086626   2.495137   2.465229   3.056044
    12  H    3.292115   2.053868   4.146547   3.451091   3.688812
    13  H    2.489386   2.037961   3.540607   2.393799   2.665746
    14  H    5.085612   5.230898   5.993276   5.278735   4.252212
    15  C    5.472498   5.355270   6.365191   5.810183   4.684097
    16  H    7.268599   7.072532   8.245852   7.408508   6.568277
    17  H    7.443686   7.486530   8.299880   7.700291   6.560742
    18  C    6.975364   6.826129   7.880627   7.252791   6.184973
    19  H    5.888879   5.230491   6.824155   6.258589   5.400789
    20  O    4.610856   4.425140   5.224543   5.351120   3.814528
    21  C    5.276077   5.235983   5.983628   5.852590   4.385101
    22  N    5.051920   4.570828   6.014200   5.375917   4.509460
    23  H    5.099565   4.646294   6.136303   5.222869   4.661469
    24  O    6.191216   6.339992   6.789177   6.776140   5.205586
    25  H    7.555962   7.247624   8.428212   7.935086   6.795164
    26  H    6.804014   6.998730   7.462720   7.280080   5.804954
    27  Cu   3.803552   2.996764   4.617042   4.418423   3.467981
    28  Cl   5.909133   4.777005   6.610777   6.548779   5.710294
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219863   0.000000
     8  O    1.301674   2.170889   0.000000
     9  H    1.900196   2.993361   0.960711   0.000000
    10  N    2.396297   2.630271   3.604557   3.833522   0.000000
    11  H    2.102301   3.119179   2.609929   2.335792   2.116226
    12  H    2.870605   3.068410   3.982079   4.176576   1.009660
    13  H    3.233778   3.528414   4.387855   4.494225   1.009656
    14  H    5.555270   5.059842   6.722596   7.204646   4.336252
    15  C    5.446677   4.737744   6.625341   7.223846   4.394662
    16  H    7.327235   6.606357   8.567596   9.141074   5.869458
    17  H    7.568541   6.818919   8.699668   9.310782   6.526818
    18  C    6.900308   6.106063   8.080384   8.711391   5.764965
    19  H    5.220588   4.356495   6.450723   7.112212   4.026405
    20  O    3.921555   3.059319   4.863609   5.605750   4.027631
    21  C    4.972608   4.172529   5.983032   6.668207   4.629332
    22  N    4.722355   4.006640   5.982988   6.573897   3.392748
    23  H    5.090564   4.557548   6.386863   6.867843   3.314589
    24  O    6.002919   5.224395   6.883925   7.570350   5.861557
    25  H    7.133657   6.200470   8.276740   8.989373   6.194402
    26  H    6.795870   6.038110   7.735954   8.392139   6.397731
    27  Cu   2.787110   2.000762   4.022649   4.680890   2.179396
    28  Cl   4.189762   3.133679   5.163855   5.955848   3.973398
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.248439   0.000000
    13  H    2.601159   1.604378   0.000000
    14  H    6.220051   5.030691   4.035246   0.000000
    15  C    6.348284   4.988278   4.314563   1.087474   0.000000
    16  H    7.958862   6.232198   5.632981   2.493540   2.135901
    17  H    8.486679   7.092711   6.332945   2.428433   2.172221
    18  C    7.787364   6.238681   5.642586   2.133798   1.522788
    19  H    6.048071   4.227975   4.211125   2.898553   2.042673
    20  O    5.472108   4.749494   4.383805   2.893907   2.390097
    21  C    6.297301   5.346838   4.766457   2.073490   1.518490
    22  N    5.452395   3.780950   3.445596   2.086747   1.472205
    23  H    5.429612   3.595242   3.131270   2.263403   2.045405
    24  O    7.419677   6.624781   5.952607   2.793788   2.438954
    25  H    8.195116   6.586838   6.225855   3.050064   2.174723
    26  H    8.073858   7.136841   6.373331   2.726938   2.469708
    27  Cu   3.884054   2.649899   2.780611   3.413565   2.983325
    28  Cl   5.379759   3.894224   4.704301   5.038633   4.213755
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740795   0.000000
    18  C    1.084856   1.085987   0.000000
    19  H    2.674692   3.594435   2.536958   0.000000
    20  O    4.437547   4.080003   3.616271   3.081260   0.000000
    21  C    3.478779   2.895046   2.566964   2.863888   1.211676
    22  N    2.673148   3.429186   2.490783   1.013598   2.651881
    23  H    2.647538   3.749055   2.845410   1.614008   3.550766
    24  O    3.974992   2.802591   2.936694   3.984227   2.178627
    25  H    1.763099   1.767455   1.085225   2.501441   3.740358
    26  H    3.528172   2.074578   2.515381   4.172862   2.997147
    27  Cu   4.670303   5.117467   4.293759   2.438165   2.229167
    28  Cl   5.294695   5.943336   4.968381   2.651856   3.563277
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.414591   0.000000
    23  H    3.258198   1.009351   0.000000
    24  O    1.311936   3.629442   4.414558   0.000000
    25  H    2.826500   2.832629   3.365004   3.127362   0.000000
    26  H    1.909410   3.852002   4.514125   0.958910   2.807922
    27  Cu   2.924158   2.023462   2.596724   4.200327   4.460869
    28  Cl   4.169458   3.123554   3.741493   5.284603   4.631166
                   26         27         28
    26  H    0.000000
    27  Cu   4.811151   0.000000
    28  Cl   5.846050   2.320170   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.71D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.701607    2.237715   -0.724899
      2          6           0       -2.778323    0.715320   -0.804875
      3          1           0       -3.497507    2.636165   -0.105128
      4          1           0       -2.811065    2.657140   -1.717678
      5          1           0       -1.752634    2.559115   -0.309337
      6          6           0       -2.705463    0.114491    0.574903
      7          8           0       -1.717697   -0.483600    0.968187
      8          8           0       -3.730826    0.222862    1.369411
      9          1           0       -4.480194    0.669143    0.966611
     10          7           0       -1.663375    0.156062   -1.582540
     11          1           0       -3.733373    0.422944   -1.232837
     12          1           0       -1.961284   -0.667461   -2.085007
     13          1           0       -1.392139    0.817763   -2.295273
     14          1           0        2.346073    1.729005   -1.079288
     15          6           0        2.572333    0.782918   -0.593155
     16          1           0        4.197729    0.261860   -1.877157
     17          1           0        4.681402    1.302286   -0.567981
     18          6           0        4.043055    0.461260   -0.822060
     19          1           0        2.100345   -1.158469   -1.018308
     20          8           0        1.115735    0.622863    1.295037
     21          6           0        2.178636    1.005061    0.856489
     22          7           0        1.677087   -0.246454   -1.146610
     23          1           0        1.591555   -0.120131   -2.144366
     24          8           0        2.993114    1.673699    1.637977
     25          1           0        4.360625   -0.407242   -0.254109
     26          1           0        3.813831    1.925181    1.210557
     27         29           0       -0.099282   -0.487700   -0.208148
     28         17           0        0.375613   -2.708143    0.268609
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7350608      0.3354472      0.2946639
 Leave Link  202 at Thu Jul 15 08:42:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1559.2888194258 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2244
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       6.91%
 GePol: Cavity surface area                          =    301.389 Ang**2
 GePol: Cavity volume                                =    306.829 Ang**3
 Leave Link  301 at Thu Jul 15 08:42:36 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.29D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.12D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 08:42:38 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 08:42:38 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999218    0.028265   -0.026171   -0.008927 Ang=   4.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04203241209    
 Leave Link  401 at Thu Jul 15 08:43:03 2021, MaxMem=  4294967296 cpu:       352.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15106608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2219.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.92D-15 for   2018    625.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2219.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.94D-10 for   1670   1662.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1577.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.37D-15 for   1580    804.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1408.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.51D-16 for   2234   1550.
 E= -2747.35836623710    
 DIIS: error= 1.19D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.35836623710     IErMin= 1 ErrMin= 1.19D-01
 ErrMax= 1.19D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D+00 BMatP= 9.02D+00
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.22D-01 MaxDP=1.38D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-01    CP:  1.83D+00
 E= -2746.20831811592     Delta-E=        1.150048121179 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.32D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.35836623710     IErMin= 2 ErrMin= 5.32D-02
 ErrMax= 5.32D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D+01 BMatP= 9.02D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.568D+00 0.432D+00
 Coeff:      0.568D+00 0.432D+00
 Gap=     0.779 Goal=   None    Shift=    0.000
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=1.66D-01 MaxDP=2.17D+01 DE= 1.15D+00 OVMax= 3.77D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.26D-02    CP:  1.18D+00  1.57D-01
 E= -2746.70887422238     Delta-E=       -0.500556106463 Rises=F Damp=F
 DIIS: error= 5.89D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.35836623710     IErMin= 2 ErrMin= 5.32D-02
 ErrMax= 5.89D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.21D+00 BMatP= 9.02D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.809D-01 0.414D+00 0.506D+00
 Coeff:      0.809D-01 0.414D+00 0.506D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.164 Goal=   None    Shift=    0.000
 RMSDP=4.52D-02 MaxDP=7.90D+00 DE=-5.01D-01 OVMax= 2.88D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.22D-02    CP:  8.54D-01  2.34D-01 -8.64D-02
 E= -2747.55744382128     Delta-E=       -0.848569598896 Rises=F Damp=F
 DIIS: error= 6.82D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55744382128     IErMin= 4 ErrMin= 6.82D-03
 ErrMax= 6.82D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-01 BMatP= 8.21D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-02 0.375D-01 0.113D+00 0.845D+00
 Coeff:      0.521D-02 0.375D-01 0.113D+00 0.845D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.53D-03 MaxDP=3.18D-01 DE=-8.49D-01 OVMax= 4.09D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.32D-03    CP:  8.55D-01  2.09D-01 -6.90D-02  9.83D-01
 E= -2747.57036212578     Delta-E=       -0.012918304505 Rises=F Damp=F
 DIIS: error= 2.66D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57036212578     IErMin= 5 ErrMin= 2.66D-03
 ErrMax= 2.66D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.44D-02 BMatP= 1.29D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03-0.213D-01 0.230D-01 0.398D+00 0.601D+00
 Coeff:     -0.206D-03-0.213D-01 0.230D-01 0.398D+00 0.601D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=1.52D-01 DE=-1.29D-02 OVMax= 2.34D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.10D-03    CP:  8.58D-01  2.16D-01 -7.28D-02  9.85D-01  9.44D-01
 E= -2747.57896625480     Delta-E=       -0.008604129020 Rises=F Damp=F
 DIIS: error= 1.70D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57896625480     IErMin= 6 ErrMin= 1.70D-03
 ErrMax= 1.70D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-03 BMatP= 4.44D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03-0.134D-01 0.121D-01 0.815D-01 0.232D+00 0.688D+00
 Coeff:     -0.156D-03-0.134D-01 0.121D-01 0.815D-01 0.232D+00 0.688D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.19D-03 MaxDP=1.81D-01 DE=-8.60D-03 OVMax= 1.05D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.25D-04    CP:  8.54D-01  2.07D-01 -5.87D-02  9.69D-01  9.75D-01
                    CP:  1.20D+00
 E= -2747.58016295533     Delta-E=       -0.001196700525 Rises=F Damp=F
 DIIS: error= 9.19D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58016295533     IErMin= 7 ErrMin= 9.19D-04
 ErrMax= 9.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-03 BMatP= 6.28D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.514D-03 0.350D-02-0.117D+00-0.114D+00 0.198D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.106D-03-0.514D-03 0.350D-02-0.117D+00-0.114D+00 0.198D+00
 Coeff:      0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.28D-03 MaxDP=2.20D-01 DE=-1.20D-03 OVMax= 1.43D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.55D-04    CP:  8.48D-01  1.99D-01 -3.92D-02  9.51D-01  9.82D-01
                    CP:  1.52D+00  1.89D+00
 E= -2747.58070578289     Delta-E=       -0.000542827561 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58070578289     IErMin= 8 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-04 BMatP= 1.65D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-04 0.134D-02 0.944D-04-0.397D-01-0.572D-01-0.694D-01
 Coeff-Com:  0.306D+00 0.859D+00
 Coeff:      0.412D-04 0.134D-02 0.944D-04-0.397D-01-0.572D-01-0.694D-01
 Coeff:      0.306D+00 0.859D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.98D-04 MaxDP=4.35D-02 DE=-5.43D-04 OVMax= 5.90D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.84D-05    CP:  8.46D-01  1.97D-01 -3.64D-02  9.49D-01  9.83D-01
                    CP:  1.56D+00  2.10D+00  1.22D+00
 E= -2747.58076930999     Delta-E=       -0.000063527104 Rises=F Damp=F
 DIIS: error= 7.61D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58076930999     IErMin= 9 ErrMin= 7.61D-05
 ErrMax= 7.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-05 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.541D-03-0.158D-03 0.562D-02 0.120D-02-0.597D-01
 Coeff-Com: -0.505D-01 0.357D+00 0.746D+00
 Coeff:      0.110D-04 0.541D-03-0.158D-03 0.562D-02 0.120D-02-0.597D-01
 Coeff:     -0.505D-01 0.357D+00 0.746D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=2.29D-02 DE=-6.35D-05 OVMax= 2.35D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.57D-05    CP:  8.44D-01  1.97D-01 -3.57D-02  9.50D-01  9.75D-01
                    CP:  1.55D+00  2.16D+00  1.35D+00  1.41D+00
 E= -2747.58078722456     Delta-E=       -0.000017914569 Rises=F Damp=F
 DIIS: error= 6.62D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58078722456     IErMin=10 ErrMin= 6.62D-05
 ErrMax= 6.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-06 BMatP= 2.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.505D-05-0.195D-03 0.284D-03 0.600D-02 0.982D-02 0.563D-02
 Coeff-Com: -0.556D-01-0.127D+00 0.459D-01 0.112D+01
 Coeff:     -0.505D-05-0.195D-03 0.284D-03 0.600D-02 0.982D-02 0.563D-02
 Coeff:     -0.556D-01-0.127D+00 0.459D-01 0.112D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.71D-05 MaxDP=1.86D-02 DE=-1.79D-05 OVMax= 1.87D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.91D-05    CP:  8.44D-01  1.97D-01 -3.48D-02  9.50D-01  9.69D-01
                    CP:  1.53D+00  2.21D+00  1.49D+00  1.80D+00  1.59D+00
 E= -2747.58080012112     Delta-E=       -0.000012896563 Rises=F Damp=F
 DIIS: error= 6.03D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58080012112     IErMin=11 ErrMin= 6.03D-05
 ErrMax= 6.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-06 BMatP= 8.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-05-0.184D-03 0.176D-03-0.441D-03 0.140D-02 0.131D-01
 Coeff-Com:  0.101D-02-0.915D-01-0.157D+00 0.106D+00 0.113D+01
 Coeff:     -0.810D-05-0.184D-03 0.176D-03-0.441D-03 0.140D-02 0.131D-01
 Coeff:      0.101D-02-0.915D-01-0.157D+00 0.106D+00 0.113D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.53D-05 MaxDP=1.00D-02 DE=-1.29D-05 OVMax= 1.89D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  8.43D-01  1.98D-01 -3.44D-02  9.51D-01  9.67D-01
                    CP:  1.53D+00  2.24D+00  1.59D+00  2.07D+00  2.20D+00
                    CP:  1.97D+00
 E= -2747.58081042923     Delta-E=       -0.000010308101 Rises=F Damp=F
 DIIS: error= 5.21D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58081042923     IErMin=12 ErrMin= 5.21D-05
 ErrMax= 5.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-06 BMatP= 4.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05 0.179D-03-0.305D-03-0.498D-02-0.869D-02-0.671D-02
 Coeff-Com:  0.532D-01 0.139D+00-0.135D-01-0.110D+01-0.172D+00 0.212D+01
 Coeff:      0.190D-05 0.179D-03-0.305D-03-0.498D-02-0.869D-02-0.671D-02
 Coeff:      0.532D-01 0.139D+00-0.135D-01-0.110D+01-0.172D+00 0.212D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=1.87D-02 DE=-1.03D-05 OVMax= 4.27D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.44D-05    CP:  8.42D-01  1.99D-01 -3.41D-02  9.52D-01  9.67D-01
                    CP:  1.54D+00  2.29D+00  1.78D+00  2.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58082790312     Delta-E=       -0.000017473898 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58082790312     IErMin=13 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-06 BMatP= 3.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-05 0.212D-03-0.342D-03-0.129D-02-0.405D-02-0.113D-01
 Coeff-Com:  0.248D-01 0.120D+00 0.115D+00-0.520D+00-0.962D+00 0.853D+00
 Coeff-Com:  0.139D+01
 Coeff:      0.327D-05 0.212D-03-0.342D-03-0.129D-02-0.405D-02-0.113D-01
 Coeff:      0.248D-01 0.120D+00 0.115D+00-0.520D+00-0.962D+00 0.853D+00
 Coeff:      0.139D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=2.07D-02 DE=-1.75D-05 OVMax= 4.55D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.24D-05    CP:  8.41D-01  1.99D-01 -3.42D-02  9.54D-01  9.68D-01
                    CP:  1.56D+00  2.35D+00  1.96D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58083895164     Delta-E=       -0.000011048515 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58083895164     IErMin=14 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.19D-07 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05 0.230D-04-0.217D-05 0.205D-02 0.280D-02-0.236D-02
 Coeff-Com: -0.163D-01-0.212D-01 0.702D-01 0.371D+00-0.425D+00-0.818D+00
 Coeff-Com:  0.782D+00 0.105D+01
 Coeff:      0.103D-05 0.230D-04-0.217D-05 0.205D-02 0.280D-02-0.236D-02
 Coeff:     -0.163D-01-0.212D-01 0.702D-01 0.371D+00-0.425D+00-0.818D+00
 Coeff:      0.782D+00 0.105D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.53D-02 DE=-1.10D-05 OVMax= 3.34D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.87D-05    CP:  8.40D-01  2.00D-01 -3.42D-02  9.55D-01  9.70D-01
                    CP:  1.57D+00  2.40D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.58084241166     Delta-E=       -0.000003460017 Rises=F Damp=F
 DIIS: error= 7.57D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58084241166     IErMin=15 ErrMin= 7.57D-06
 ErrMax= 7.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-07 BMatP= 7.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-06-0.367D-04 0.130D-03 0.732D-03 0.169D-02 0.115D-02
 Coeff-Com: -0.116D-01-0.342D-01-0.323D-02 0.239D+00 0.878D-01-0.481D+00
 Coeff-Com: -0.617D-01 0.366D+00 0.896D+00
 Coeff:      0.371D-06-0.367D-04 0.130D-03 0.732D-03 0.169D-02 0.115D-02
 Coeff:     -0.116D-01-0.342D-01-0.323D-02 0.239D+00 0.878D-01-0.481D+00
 Coeff:     -0.617D-01 0.366D+00 0.896D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.63D-05 MaxDP=4.39D-03 DE=-3.46D-06 OVMax= 9.86D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.94D-06    CP:  8.40D-01  2.00D-01 -3.42D-02  9.56D-01  9.72D-01
                    CP:  1.58D+00  2.41D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.30D+00
 E= -2747.58084271264     Delta-E=       -0.000000300989 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58084271264     IErMin=16 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D-08 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-06-0.144D-04 0.566D-04-0.543D-04 0.169D-03 0.208D-03
 Coeff-Com: -0.197D-02-0.487D-02-0.754D-02 0.187D-01 0.811D-01-0.299D-01
 Coeff-Com: -0.131D+00-0.458D-01 0.284D+00 0.837D+00
 Coeff:     -0.254D-06-0.144D-04 0.566D-04-0.543D-04 0.169D-03 0.208D-03
 Coeff:     -0.197D-02-0.487D-02-0.754D-02 0.187D-01 0.811D-01-0.299D-01
 Coeff:     -0.131D+00-0.458D-01 0.284D+00 0.837D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.87D-06 MaxDP=1.04D-03 DE=-3.01D-07 OVMax= 2.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  8.40D-01  2.00D-01 -3.41D-02  9.56D-01  9.73D-01
                    CP:  1.59D+00  2.42D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  1.36D+00
                    CP:  1.34D+00
 E= -2747.58084273898     Delta-E=       -0.000000026333 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58084273898     IErMin=17 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-09 BMatP= 3.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-06 0.346D-05-0.165D-04-0.123D-03-0.262D-03-0.132D-03
 Coeff-Com:  0.219D-02 0.721D-02-0.187D-03-0.505D-01-0.789D-02 0.106D+00
 Coeff-Com: -0.803D-02-0.975D-01-0.172D+00 0.223D+00 0.998D+00
 Coeff:     -0.112D-06 0.346D-05-0.165D-04-0.123D-03-0.262D-03-0.132D-03
 Coeff:      0.219D-02 0.721D-02-0.187D-03-0.505D-01-0.789D-02 0.106D+00
 Coeff:     -0.803D-02-0.975D-01-0.172D+00 0.223D+00 0.998D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.42D-06 MaxDP=4.77D-04 DE=-2.63D-08 OVMax= 8.31D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.63D-07    CP:  8.40D-01  2.00D-01 -3.41D-02  9.56D-01  9.73D-01
                    CP:  1.59D+00  2.42D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.39D+00
                    CP:  1.44D+00  1.49D+00
 E= -2747.58084274803     Delta-E=       -0.000000009056 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58084274803     IErMin=18 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-09 BMatP= 6.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-07 0.124D-05-0.780D-05 0.185D-04 0.974D-05 0.812D-04
 Coeff-Com:  0.165D-04-0.976D-03 0.356D-03 0.672D-02-0.484D-02-0.144D-01
 Coeff-Com:  0.126D-01 0.198D-01-0.443D-02-0.135D+00-0.167D+00 0.129D+01
 Coeff:     -0.302D-07 0.124D-05-0.780D-05 0.185D-04 0.974D-05 0.812D-04
 Coeff:      0.165D-04-0.976D-03 0.356D-03 0.672D-02-0.484D-02-0.144D-01
 Coeff:      0.126D-01 0.198D-01-0.443D-02-0.135D+00-0.167D+00 0.129D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.72D-04 DE=-9.06D-09 OVMax= 6.26D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.14D-07    CP:  8.40D-01  2.00D-01 -3.42D-02  9.56D-01  9.73D-01
                    CP:  1.59D+00  2.42D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.39D+00
                    CP:  1.40D+00  1.52D+00  1.88D+00
 E= -2747.58084275388     Delta-E=       -0.000000005850 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58084275388     IErMin=19 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-09 BMatP= 2.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-07-0.116D-05 0.719D-05 0.415D-04 0.926D-04 0.113D-04
 Coeff-Com: -0.909D-03-0.273D-02 0.973D-04 0.196D-01 0.384D-02-0.414D-01
 Coeff-Com:  0.177D-02 0.374D-01 0.728D-01-0.878D-01-0.424D+00-0.758D-01
 Coeff-Com:  0.150D+01
 Coeff:      0.524D-07-0.116D-05 0.719D-05 0.415D-04 0.926D-04 0.113D-04
 Coeff:     -0.909D-03-0.273D-02 0.973D-04 0.196D-01 0.384D-02-0.414D-01
 Coeff:      0.177D-02 0.374D-01 0.728D-01-0.878D-01-0.424D+00-0.758D-01
 Coeff:      0.150D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.02D-04 DE=-5.85D-09 OVMax= 8.41D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  8.40D-01  2.00D-01 -3.42D-02  9.56D-01  9.73D-01
                    CP:  1.59D+00  2.42D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.40D+00
                    CP:  1.32D+00  1.60D+00  2.90D+00  2.04D+00
 E= -2747.58084276007     Delta-E=       -0.000000006184 Rises=F Damp=F
 DIIS: error= 8.63D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084276007     IErMin=20 ErrMin= 8.63D-07
 ErrMax= 8.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-09 BMatP= 1.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-07-0.139D-05 0.958D-05-0.106D-05 0.216D-04-0.121D-03
 Coeff-Com: -0.163D-03 0.929D-03 0.502D-03-0.383D-02 0.692D-03 0.772D-02
 Coeff-Com: -0.503D-02-0.119D-01 0.121D-02 0.987D-01 0.112D+00-0.106D+01
 Coeff-Com:  0.234D-01 0.183D+01
 Coeff:      0.181D-07-0.139D-05 0.958D-05-0.106D-05 0.216D-04-0.121D-03
 Coeff:     -0.163D-03 0.929D-03 0.502D-03-0.383D-02 0.692D-03 0.772D-02
 Coeff:     -0.503D-02-0.119D-01 0.121D-02 0.987D-01 0.112D+00-0.106D+01
 Coeff:      0.234D-01 0.183D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=2.52D-04 DE=-6.18D-09 OVMax= 1.29D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58084276623     Delta-E=       -0.000000006165 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084276623     IErMin=20 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-07-0.133D-05-0.164D-04-0.268D-04-0.770D-04 0.472D-03
 Coeff-Com:  0.197D-02 0.634D-03-0.117D-01-0.441D-02 0.243D-01 0.118D-02
 Coeff-Com: -0.224D-01-0.483D-01 0.811D-01 0.298D+00-0.117D+00-0.116D+01
 Coeff-Com:  0.338D+00 0.162D+01
 Coeff:     -0.209D-07-0.133D-05-0.164D-04-0.268D-04-0.770D-04 0.472D-03
 Coeff:      0.197D-02 0.634D-03-0.117D-01-0.441D-02 0.243D-01 0.118D-02
 Coeff:     -0.224D-01-0.483D-01 0.811D-01 0.298D+00-0.117D+00-0.116D+01
 Coeff:      0.338D+00 0.162D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=2.62D-04 DE=-6.16D-09 OVMax= 1.39D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.00D+00
 E= -2747.58084277004     Delta-E=       -0.000000003813 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084277004     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-10 BMatP= 5.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-07 0.708D-05 0.156D-04 0.516D-04 0.112D-04-0.397D-03
 Coeff-Com: -0.227D-03 0.184D-02 0.113D-02-0.315D-02-0.514D-03 0.176D-02
 Coeff-Com: -0.153D-03-0.205D-02 0.977D-02 0.223D+00-0.269D+00-0.403D+00
 Coeff-Com:  0.436D+00 0.100D+01
 Coeff:     -0.231D-07 0.708D-05 0.156D-04 0.516D-04 0.112D-04-0.397D-03
 Coeff:     -0.227D-03 0.184D-02 0.113D-02-0.315D-02-0.514D-03 0.176D-02
 Coeff:     -0.153D-03-0.205D-02 0.977D-02 0.223D+00-0.269D+00-0.403D+00
 Coeff:      0.436D+00 0.100D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.55D-07 MaxDP=1.25D-04 DE=-3.81D-09 OVMax= 4.80D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  1.00D+00  1.36D+00
 E= -2747.58084277046     Delta-E=       -0.000000000418 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084277046     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-05 0.577D-05 0.376D-04-0.144D-03-0.714D-03-0.315D-03
 Coeff-Com:  0.392D-02 0.169D-02-0.814D-02-0.366D-03 0.771D-02 0.160D-01
 Coeff-Com: -0.307D-01-0.103D+00 0.101D+00 0.363D+00-0.218D+00-0.522D+00
 Coeff-Com:  0.241D+00 0.115D+01
 Coeff:      0.439D-05 0.577D-05 0.376D-04-0.144D-03-0.714D-03-0.315D-03
 Coeff:      0.392D-02 0.169D-02-0.814D-02-0.366D-03 0.771D-02 0.160D-01
 Coeff:     -0.307D-01-0.103D+00 0.101D+00 0.363D+00-0.218D+00-0.522D+00
 Coeff:      0.241D+00 0.115D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.32D-07 MaxDP=7.73D-05 DE=-4.18D-10 OVMax= 2.21D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.33D-08    CP:  1.00D+00  1.54D+00  1.99D+00
 E= -2747.58084277066     Delta-E=       -0.000000000203 Rises=F Damp=F
 DIIS: error= 5.54D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084277066     IErMin=20 ErrMin= 5.54D-08
 ErrMax= 5.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-12 BMatP= 4.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-05-0.139D-04-0.327D-05 0.158D-03 0.864D-04-0.732D-03
 Coeff-Com: -0.535D-03 0.142D-02 0.438D-03-0.104D-02-0.192D-02 0.715D-03
 Coeff-Com:  0.697D-02-0.462D-01 0.300D-01 0.954D-01-0.635D-01-0.224D+00
 Coeff-Com: -0.689D-01 0.127D+01
 Coeff:     -0.279D-05-0.139D-04-0.327D-05 0.158D-03 0.864D-04-0.732D-03
 Coeff:     -0.535D-03 0.142D-02 0.438D-03-0.104D-02-0.192D-02 0.715D-03
 Coeff:      0.697D-02-0.462D-01 0.300D-01 0.954D-01-0.635D-01-0.224D+00
 Coeff:     -0.689D-01 0.127D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.75D-05 DE=-2.03D-10 OVMax= 5.17D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  1.00D+00  1.59D+00  2.10D+00  1.38D+00
 E= -2747.58084277067     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.39D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084277067     IErMin=20 ErrMin= 3.39D-08
 ErrMax= 3.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-12 BMatP= 8.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04 0.306D-04 0.219D-03 0.136D-03-0.107D-02-0.642D-03
 Coeff-Com:  0.219D-02 0.359D-03-0.214D-02-0.473D-02 0.867D-02 0.299D-01
 Coeff-Com: -0.361D-01-0.103D+00 0.798D-01 0.147D+00-0.111D+00-0.357D+00
 Coeff-Com:  0.210D+00 0.114D+01
 Coeff:     -0.131D-04 0.306D-04 0.219D-03 0.136D-03-0.107D-02-0.642D-03
 Coeff:      0.219D-02 0.359D-03-0.214D-02-0.473D-02 0.867D-02 0.299D-01
 Coeff:     -0.361D-01-0.103D+00 0.798D-01 0.147D+00-0.111D+00-0.357D+00
 Coeff:      0.210D+00 0.114D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=1.29D-05 DE=-6.37D-12 OVMax= 1.74D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.09D-08    CP:  1.00D+00  1.61D+00  2.01D+00  1.29D+00  1.02D+00
 E= -2747.58084277075     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58084277075     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.83D-13 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-05 0.162D-04 0.352D-05-0.150D-03-0.123D-04 0.302D-03
 Coeff-Com: -0.633D-05-0.336D-03-0.678D-03 0.138D-02 0.373D-02 0.673D-03
 Coeff-Com: -0.168D-01-0.760D-04 0.240D-01 0.943D-02-0.336D-01-0.124D+00
 Coeff-Com:  0.164D+00 0.973D+00
 Coeff:      0.850D-05 0.162D-04 0.352D-05-0.150D-03-0.123D-04 0.302D-03
 Coeff:     -0.633D-05-0.336D-03-0.678D-03 0.138D-02 0.373D-02 0.673D-03
 Coeff:     -0.168D-01-0.760D-04 0.240D-01 0.943D-02-0.336D-01-0.124D+00
 Coeff:      0.164D+00 0.973D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.56D-08 MaxDP=4.89D-06 DE=-8.00D-11 OVMax= 8.73D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.17D-09    CP:  1.00D+00  1.61D+00  1.95D+00  1.21D+00  1.04D+00
                    CP:  1.15D+00
 E= -2747.58084277064     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58084277075     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-13 BMatP= 7.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.377D-05 0.840D-04 0.120D-04-0.190D-03 0.219D-04
 Coeff-Com:  0.162D-03 0.270D-03-0.237D-03-0.165D-02 0.477D-02 0.161D-02
 Coeff-Com: -0.101D-01-0.318D-02 0.238D-01 0.341D-01-0.990D-01-0.157D+00
 Coeff-Com:  0.334D+00 0.873D+00
 Coeff:     -0.115D-04 0.377D-05 0.840D-04 0.120D-04-0.190D-03 0.219D-04
 Coeff:      0.162D-03 0.270D-03-0.237D-03-0.165D-02 0.477D-02 0.161D-02
 Coeff:     -0.101D-01-0.318D-02 0.238D-01 0.341D-01-0.990D-01-0.157D+00
 Coeff:      0.334D+00 0.873D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.96D-06 DE= 1.13D-10 OVMax= 8.44D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.14D-09    CP:  1.00D+00  1.62D+00  1.91D+00  1.16D+00  1.11D+00
                    CP:  1.22D+00  1.52D+00
 E= -2747.58084277057     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58084277075     IErMin=20 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-13 BMatP= 5.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04-0.508D-04 0.268D-04 0.104D-03-0.890D-05-0.514D-04
 Coeff-Com: -0.296D-04-0.932D-03-0.119D-02 0.431D-03 0.131D-01 0.206D-03
 Coeff-Com: -0.249D-01-0.986D-02 0.327D-01 0.127D+00-0.136D+00-0.816D+00
 Coeff-Com: -0.257D+00 0.207D+01
 Coeff:     -0.204D-04-0.508D-04 0.268D-04 0.104D-03-0.890D-05-0.514D-04
 Coeff:     -0.296D-04-0.932D-03-0.119D-02 0.431D-03 0.131D-01 0.206D-03
 Coeff:     -0.249D-01-0.986D-02 0.327D-01 0.127D+00-0.136D+00-0.816D+00
 Coeff:     -0.257D+00 0.207D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=3.51D-06 DE= 6.73D-11 OVMax= 1.91D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.49D-09    CP:  1.00D+00  1.63D+00  1.91D+00  1.15D+00  1.22D+00
                    CP:  1.27D+00  2.55D+00  2.03D+00
 E= -2747.58084277064     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58084277075     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-13 BMatP= 4.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-04-0.529D-04-0.454D-04 0.957D-04 0.803D-04-0.627D-04
 Coeff-Com: -0.582D-03 0.102D-03-0.228D-02 0.717D-03 0.894D-02-0.110D-02
 Coeff-Com: -0.239D-01-0.299D-01 0.133D+00 0.126D+00-0.657D+00-0.103D+01
 Coeff-Com:  0.906D+00 0.157D+01
 Coeff:      0.245D-04-0.529D-04-0.454D-04 0.957D-04 0.803D-04-0.627D-04
 Coeff:     -0.582D-03 0.102D-03-0.228D-02 0.717D-03 0.894D-02-0.110D-02
 Coeff:     -0.239D-01-0.299D-01 0.133D+00 0.126D+00-0.657D+00-0.103D+01
 Coeff:      0.906D+00 0.157D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=4.65D-06 DE=-6.91D-11 OVMax= 2.67D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  9.11D-09    CP:  1.00D+00  1.64D+00  1.93D+00  1.15D+00  1.31D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2747.58084277074     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 8.70D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58084277075     IErMin=20 ErrMin= 8.70D-09
 ErrMax= 8.70D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.90D-14 BMatP= 2.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-06 0.293D-04-0.645D-05-0.713D-04-0.183D-03 0.547D-03
 Coeff-Com:  0.167D-02-0.210D-02-0.785D-02 0.561D-02 0.129D-01-0.920D-02
 Coeff-Com: -0.338D-01 0.632D-02 0.146D+00 0.120D+00-0.375D+00-0.724D+00
 Coeff-Com:  0.609D+00 0.125D+01
 Coeff:      0.562D-06 0.293D-04-0.645D-05-0.713D-04-0.183D-03 0.547D-03
 Coeff:      0.167D-02-0.210D-02-0.785D-02 0.561D-02 0.129D-01-0.920D-02
 Coeff:     -0.338D-01 0.632D-02 0.146D+00 0.120D+00-0.375D+00-0.724D+00
 Coeff:      0.609D+00 0.125D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=4.05D-06 DE=-9.55D-11 OVMax= 2.20D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.00D+00  1.65D+00  1.96D+00  1.19D+00  1.46D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2747.58084277064     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 2.40D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58084277075     IErMin=20 ErrMin= 2.40D-09
 ErrMax= 2.40D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.88D-14 BMatP= 9.90D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-05-0.221D-04-0.564D-05 0.692D-04 0.372D-03 0.260D-04
 Coeff-Com: -0.749D-03-0.197D-02-0.264D-03 0.470D-02 0.423D-02-0.186D-02
 Coeff-Com: -0.481D-01 0.135D-01 0.319D+00 0.193D+00-0.672D+00-0.235D+00
 Coeff-Com:  0.537D+00 0.889D+00
 Coeff:      0.543D-05-0.221D-04-0.564D-05 0.692D-04 0.372D-03 0.260D-04
 Coeff:     -0.749D-03-0.197D-02-0.264D-03 0.470D-02 0.423D-02-0.186D-02
 Coeff:     -0.481D-01 0.135D-01 0.319D+00 0.193D+00-0.672D+00-0.235D+00
 Coeff:      0.537D+00 0.889D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.52D-09 MaxDP=1.25D-06 DE= 1.00D-10 OVMax= 7.04D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.85D-09    CP:  1.00D+00  1.65D+00  1.97D+00  1.20D+00  1.50D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.47D+00
 E= -2747.58084277064     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 7.33D-10 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58084277075     IErMin=20 ErrMin= 7.33D-10
 ErrMax= 7.33D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-15 BMatP= 2.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.97D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.09D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.45D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.47D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.173D-03-0.213D-03 0.175D-02-0.491D-03-0.267D-02 0.601D-03
 Coeff-Com:  0.660D-02 0.592D-03-0.270D-01-0.666D-02 0.749D-01 0.847D-01
 Coeff-Com: -0.143D+00-0.143D+00 0.109D+00 0.104D+01
 Coeff:     -0.173D-03-0.213D-03 0.175D-02-0.491D-03-0.267D-02 0.601D-03
 Coeff:      0.660D-02 0.592D-03-0.270D-01-0.666D-02 0.749D-01 0.847D-01
 Coeff:     -0.143D+00-0.143D+00 0.109D+00 0.104D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.62D-09 MaxDP=1.57D-07 DE=-5.46D-12 OVMax= 1.47D-07

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58084277     A.U. after   32 cycles
            NFock= 32  Conv=0.16D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739119798443D+03 PE=-9.625652861565D+03 EE= 2.579663400926D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 15 08:49:09 2021, MaxMem=  4294967296 cpu:      5469.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13219731D+03


 **** Warning!!: The largest beta MO coefficient is  0.13256765D+03

 Leave Link  801 at Thu Jul 15 08:49:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 08:49:11 2021, MaxMem=  4294967296 cpu:        32.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 08:49:12 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 08:54:03 2021, MaxMem=  4294967296 cpu:      4341.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.55D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.53D+00 6.98D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-01 1.57D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-03 5.72D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-05 5.97D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-07 4.88D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-09 5.77D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-11 3.85D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-13 3.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.54D-15 7.03D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.45D-15 2.98D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 09:12:53 2021, MaxMem=  4294967296 cpu:     17247.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Jul 15 09:13:08 2021, MaxMem=  4294967296 cpu:       229.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 09:13:08 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 09:16:54 2021, MaxMem=  4294967296 cpu:      3385.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.75685422D-01 5.06161543D+00-4.90446907D+00
 Polarizability= 1.75104296D+02-2.16409543D+00 1.54057119D+02
                -3.34297796D+00-3.67155337D+00 1.41414264D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000779750    0.000275367   -0.000358774
      2        6          -0.002640427    0.000254438   -0.000077712
      3        1          -0.000315624    0.000160752    0.000409176
      4        1          -0.000494919    0.000069042    0.000721212
      5        1          -0.000438312    0.000563048   -0.000472297
      6        6          -0.001787456   -0.004494180   -0.000301609
      7        8           0.002258411    0.004716705   -0.001027516
      8        8           0.000943500    0.000174382   -0.000506450
      9        1           0.000587041   -0.000600777   -0.000447073
     10        7           0.003544033    0.005653296   -0.002128058
     11        1          -0.000660861    0.000442298    0.001513486
     12        1          -0.000291350   -0.001494842   -0.001663185
     13        1          -0.000475200    0.001392025   -0.002107399
     14        1          -0.000689602   -0.000911767    0.002333652
     15        6           0.001694604   -0.000095631    0.001231828
     16        1           0.000201297    0.000131196   -0.000212144
     17        1          -0.000118747   -0.000164801   -0.000386399
     18        6           0.000045928    0.000562987   -0.000271264
     19        1           0.000007625   -0.000333101    0.001081239
     20        8          -0.000282916   -0.001860041    0.002483531
     21        6          -0.000308031    0.000635463   -0.001077525
     22        7          -0.000366291    0.000265333    0.000962244
     23        1          -0.000033051    0.000698342    0.001000538
     24        8          -0.000316539   -0.001186592    0.000900843
     25        1           0.000023288   -0.000567965   -0.000081175
     26        1           0.000002223    0.000047283   -0.000183119
     27       29           0.000844411   -0.002536383   -0.000011341
     28       17          -0.001712788   -0.001795877   -0.001324709
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005653296 RMS     0.001431499
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 09:16:54 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.033643705 RMS     0.004265408
 Search for a local minimum.
 Step number  28 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42654D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1
 ITU=  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.92543.
 Iteration  1 RMS(Cart)=  0.22725000 RMS(Int)=  0.01661988
 Iteration  2 RMS(Cart)=  0.08038344 RMS(Int)=  0.00142523
 Iteration  3 RMS(Cart)=  0.00245535 RMS(Int)=  0.00001913
 Iteration  4 RMS(Cart)=  0.00000247 RMS(Int)=  0.00001910
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001910
 ITry= 1 IFail=0 DXMaxC= 9.32D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88452   0.00059   0.00320   0.00000   0.00320   2.88772
    R2        2.04958  -0.00026  -0.00085   0.00000  -0.00085   2.04873
    R3        2.04711   0.00081   0.00193   0.00000   0.00193   2.04904
    R4        2.04976   0.00069   0.00132   0.00000   0.00132   2.05108
    R5        2.84722   0.00034   0.00934   0.00000   0.00934   2.85655
    R6        2.77773   0.00096   0.00070   0.00000   0.00070   2.77843
    R7        2.05343   0.00084  -0.00003   0.00000  -0.00003   2.05340
    R8        2.30521  -0.00572  -0.00031   0.00000  -0.00031   2.30489
    R9        2.45981   0.00137   0.00071   0.00000   0.00071   2.46051
   R10        3.78089  -0.00467   0.01354   0.00000   0.01354   3.79443
   R11        1.81548  -0.00019  -0.00032   0.00000  -0.00032   1.81516
   R12        1.90798   0.00083   0.00251   0.00000   0.00251   1.91049
   R13        1.90797   0.00003   0.00004   0.00000   0.00004   1.90801
   R14        2.05503   0.00104   0.00130   0.00000   0.00130   2.05633
   R15        2.87765   0.00044   0.00053   0.00000   0.00053   2.87818
   R16        3.86009   0.00038   0.01165   0.00000   0.01166   3.87175
   R17        2.86953   0.00094   0.00613   0.00000   0.00614   2.87568
   R18        2.78206  -0.00134  -0.00244   0.00000  -0.00240   2.77967
   R19        2.05008  -0.00025  -0.00069   0.00000  -0.00069   2.04939
   R20        2.05222  -0.00011   0.00044   0.00000   0.00044   2.05266
   R21        2.05078   0.00034   0.00098   0.00000   0.00098   2.05176
   R22        1.91542  -0.00059  -0.00164   0.00000  -0.00166   1.91376
   R23        3.05003  -0.00009  -0.00319   0.00000  -0.00320   3.04683
   R24        2.28974  -0.00012  -0.00150   0.00000  -0.00152   2.28822
   R25        4.21252  -0.00412   0.03187   0.00000   0.03184   4.24435
   R26        2.47920  -0.00132   0.00029   0.00000   0.00029   2.47949
   R27        1.90740   0.00094   0.00161   0.00000   0.00161   1.90901
   R28        3.82379  -0.00180   0.02399   0.00000   0.02400   3.84779
   R29        1.81208   0.00007   0.00024   0.00000   0.00024   1.81232
   R30        4.38449   0.00276  -0.05580   0.00000  -0.05580   4.32868
    A1        1.93849   0.00044   0.00430   0.00000   0.00430   1.94279
    A2        1.91035  -0.00058  -0.00697   0.00000  -0.00697   1.90337
    A3        1.93860  -0.00028  -0.00292   0.00000  -0.00292   1.93569
    A4        1.88315  -0.00006  -0.00157   0.00000  -0.00157   1.88158
    A5        1.89044   0.00028   0.00562   0.00000   0.00562   1.89606
    A6        1.90158   0.00023   0.00162   0.00000   0.00162   1.90321
    A7        1.92550   0.00404  -0.00306   0.00000  -0.00306   1.92244
    A8        1.94880  -0.00179  -0.01169   0.00000  -0.01168   1.93712
    A9        1.91046  -0.00180   0.00023   0.00000   0.00024   1.91069
   A10        1.87140  -0.00623   0.00024   0.00000   0.00024   1.87164
   A11        1.87117   0.00193   0.01952   0.00000   0.01952   1.89069
   A12        1.93470   0.00401  -0.00427   0.00000  -0.00427   1.93044
   A13        2.12930  -0.02357  -0.00778   0.00000  -0.00776   2.12154
   A14        2.08022   0.01395   0.00916   0.00000   0.00918   2.08940
   A15        2.07360   0.00964  -0.00171   0.00000  -0.00169   2.07191
   A16        2.05606  -0.03364  -0.01622   0.00000  -0.01622   2.03984
   A17        1.97926   0.00170   0.00869   0.00000   0.00869   1.98795
   A18        1.92817  -0.00010  -0.00499   0.00000  -0.00499   1.92317
   A19        1.90486   0.00312   0.00677   0.00000   0.00677   1.91163
   A20        1.83642   0.00043   0.00583   0.00000   0.00583   1.84225
   A21        1.89391   0.00080   0.00667   0.00000   0.00668   1.90059
   A22        2.32640  -0.00092  -0.00291   0.00000  -0.00287   2.32354
   A23        1.81888   0.00021   0.00733   0.00000   0.00734   1.82621
   A24        1.88991  -0.00051  -0.01271   0.00000  -0.01275   1.87716
   A25        1.56192  -0.00001   0.02272   0.00000   0.02269   1.58461
   A26        2.00955  -0.00082  -0.00621   0.00000  -0.00625   2.00330
   A27        1.96395  -0.00030   0.00447   0.00000   0.00448   1.96843
   A28        1.85233   0.00050  -0.02752   0.00000  -0.02749   1.82484
   A29        1.87918   0.00065  -0.00009   0.00000  -0.00004   1.87914
   A30        1.89940   0.00029   0.00410   0.00000   0.00410   1.90350
   A31        1.94868   0.00050  -0.00112   0.00000  -0.00112   1.94756
   A32        1.95304  -0.00077  -0.00349   0.00000  -0.00349   1.94955
   A33        1.86093  -0.00020  -0.00067   0.00000  -0.00067   1.86026
   A34        1.89671   0.00014  -0.00271   0.00000  -0.00271   1.89400
   A35        1.90215   0.00007   0.00396   0.00000   0.00396   1.90611
   A36        1.16649  -0.00016  -0.00493   0.00000  -0.00493   1.16156
   A37        1.97275  -0.00158  -0.01071   0.00000  -0.01067   1.96208
   A38        2.12565   0.00058  -0.00059   0.00000  -0.00053   2.12512
   A39        2.07404   0.00031   0.00093   0.00000   0.00090   2.07494
   A40        2.08261  -0.00092  -0.00035   0.00000  -0.00038   2.08223
   A41        1.91308   0.00020  -0.00469   0.00000  -0.00472   1.90836
   A42        2.02957  -0.00193  -0.02076   0.00000  -0.02065   2.00892
   A43        1.77277  -0.00039   0.02145   0.00000   0.02143   1.79420
   A44        1.98121   0.00106  -0.00067   0.00000  -0.00068   1.98053
   A45        1.98177   0.00022   0.00343   0.00000   0.00343   1.98519
   A46        1.61422   0.00059   0.02089   0.00000   0.02088   1.63510
   A47        1.61753   0.00388   0.01297   0.00000   0.01301   1.63054
   A48        1.34370   0.00229  -0.00324   0.00000  -0.00321   1.34049
   A49        1.79944   0.00218   0.04171   0.00000   0.04171   1.84115
   A50        1.60051   0.00231   0.01938   0.00000   0.01940   1.61992
   A51        2.95792   0.00288   0.01765   0.00000   0.01767   2.97559
   A52        3.17728   0.00671   0.03171   0.00000   0.03169   3.20897
    D1       -1.00899  -0.00352  -0.01127   0.00000  -0.01127  -1.02026
    D2       -3.08821   0.00278  -0.00216   0.00000  -0.00216  -3.09038
    D3        1.04601   0.00016   0.01092   0.00000   0.01092   1.05693
    D4       -3.08652  -0.00334  -0.00753   0.00000  -0.00754  -3.09406
    D5        1.11744   0.00296   0.00158   0.00000   0.00158   1.11902
    D6       -1.03152   0.00033   0.01466   0.00000   0.01466  -1.01686
    D7        1.09619  -0.00306  -0.00321   0.00000  -0.00321   1.09298
    D8       -0.98303   0.00324   0.00590   0.00000   0.00591  -0.97713
    D9       -3.13199   0.00061   0.01899   0.00000   0.01899  -3.11300
   D10       -1.88709  -0.00031   0.03742   0.00000   0.03741  -1.84968
   D11        1.26713  -0.00211  -0.00328   0.00000  -0.00329   1.26385
   D12        0.23859  -0.00401   0.02155   0.00000   0.02155   0.26015
   D13       -2.89036  -0.00580  -0.01915   0.00000  -0.01915  -2.90951
   D14        2.31704  -0.00157   0.02710   0.00000   0.02710   2.34413
   D15       -0.81192  -0.00337  -0.01361   0.00000  -0.01361  -0.82552
   D16       -2.55533  -0.00094   0.04819   0.00000   0.04819  -2.50714
   D17       -0.54423   0.00131   0.05631   0.00000   0.05632  -0.48792
   D18        1.61683  -0.00080   0.05870   0.00000   0.05870   1.67553
   D19       -2.65526   0.00145   0.06682   0.00000   0.06682  -2.58844
   D20       -0.42022  -0.00165   0.03746   0.00000   0.03746  -0.38276
   D21        1.59088   0.00060   0.04558   0.00000   0.04558   1.63646
   D22        0.10926  -0.01226  -0.12689   0.00000  -0.12690  -0.01763
   D23       -3.04492  -0.01044  -0.08652   0.00000  -0.08651  -3.13143
   D24        0.03811   0.00078   0.02287   0.00000   0.02286   0.06097
   D25       -3.09125  -0.00071  -0.01664   0.00000  -0.01664  -3.10789
   D26        2.03322  -0.00514  -0.27463   0.00000  -0.27461   1.75861
   D27       -2.44796  -0.00270  -0.23037   0.00000  -0.23039  -2.67836
   D28       -1.17302   0.00032  -0.03576   0.00000  -0.03575  -1.20878
   D29        0.87638   0.00055  -0.03469   0.00000  -0.03468   0.84170
   D30        3.01385   0.00044  -0.03289   0.00000  -0.03289   2.98096
   D31        1.20187  -0.00043  -0.02536   0.00000  -0.02536   1.17651
   D32       -3.03191  -0.00021  -0.02429   0.00000  -0.02429  -3.05620
   D33       -0.89444  -0.00031  -0.02249   0.00000  -0.02249  -0.91693
   D34        3.08024   0.00000  -0.04581   0.00000  -0.04579   3.03444
   D35       -1.15354   0.00023  -0.04474   0.00000  -0.04472  -1.19827
   D36        0.98393   0.00012  -0.04295   0.00000  -0.04293   0.94100
   D37        0.91796   0.00004  -0.04438   0.00000  -0.04441   0.87355
   D38        2.96737   0.00026  -0.04331   0.00000  -0.04334   2.92403
   D39       -1.17835   0.00016  -0.04151   0.00000  -0.04154  -1.21989
   D40        0.07270   0.00055   0.08419   0.00000   0.08419   0.15689
   D41       -1.94025  -0.00020   0.05204   0.00000   0.05204  -1.88821
   D42        2.31691   0.00060   0.05536   0.00000   0.05538   2.37229
   D43        1.72228  -0.00130  -0.07936   0.00000  -0.07935   1.64294
   D44       -1.37362  -0.00043  -0.07916   0.00000  -0.07915  -1.45277
   D45       -2.48868  -0.00061  -0.06961   0.00000  -0.06961  -2.55828
   D46        0.69860   0.00025  -0.06941   0.00000  -0.06940   0.62920
   D47       -0.79204  -0.00066  -0.05941   0.00000  -0.05944  -0.85149
   D48        2.39524   0.00021  -0.05921   0.00000  -0.05924   2.33600
   D49       -0.28233  -0.00110  -0.06834   0.00000  -0.06831  -0.35065
   D50        2.90495  -0.00023  -0.06814   0.00000  -0.06811   2.83684
   D51        0.71786  -0.00063   0.05802   0.00000   0.05801   0.77586
   D52       -1.55842  -0.00063   0.08107   0.00000   0.08108  -1.47734
   D53       -1.37545  -0.00110   0.05546   0.00000   0.05545  -1.31999
   D54        2.63146  -0.00110   0.07852   0.00000   0.07853   2.70999
   D55        2.67483  -0.00031   0.06039   0.00000   0.06038   2.73522
   D56        0.39855  -0.00031   0.08344   0.00000   0.08346   0.48201
   D57        0.04577   0.00115   0.01771   0.00000   0.01774   0.06350
   D58        3.14145   0.00031   0.01755   0.00000   0.01757  -3.12417
   D59       -2.96263   0.00590   0.05584   0.00000   0.05582  -2.90681
   D60        0.14327  -0.00080   0.02414   0.00000   0.02413   0.16740
   D61        1.69160   0.00165   0.03393   0.00000   0.03395   1.72556
   D62       -0.05797  -0.00050  -0.02022   0.00000  -0.02022  -0.07819
   D63        3.12816   0.00030  -0.02001   0.00000  -0.02001   3.10815
   D64       -0.30375   0.00045  -0.05916   0.00000  -0.05920  -0.36294
   D65       -2.10237  -0.00121  -0.09760   0.00000  -0.09762  -2.20000
   D66        1.76101   0.00109  -0.04133   0.00000  -0.04133   1.71968
   D67       -0.03761  -0.00057  -0.07977   0.00000  -0.07976  -0.11737
   D68       -2.54733   0.00094  -0.03265   0.00000  -0.03267  -2.58000
   D69        1.93723  -0.00072  -0.07108   0.00000  -0.07109   1.86613
         Item               Value     Threshold  Converged?
 Maximum Force            0.033644     0.000450     NO 
 RMS     Force            0.004265     0.000300     NO 
 Maximum Displacement     0.931774     0.001800     NO 
 RMS     Displacement     0.301521     0.001200     NO 
 Predicted change in Energy=-5.733582D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 09:17:01 2021, MaxMem=  4294967296 cpu:       101.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.978462    2.042598    1.555925
      2          6           0       -4.031156    0.954972    1.346070
      3          1           0       -2.024688    1.617006    1.846690
      4          1           0       -3.304315    2.701568    2.352978
      5          1           0       -2.837070    2.624580    0.650739
      6          6           0       -3.570489   -0.017618    0.284535
      7          8           0       -4.055829   -0.018250   -0.834441
      8          8           0       -2.612416   -0.858021    0.551270
      9          1           0       -2.301576   -0.818428    1.459265
     10          7           0       -5.301629    1.533712    0.884891
     11          1           0       -4.174958    0.406337    2.272917
     12          1           0       -6.080711    1.031759    1.288836
     13          1           0       -5.384218    2.480813    1.224930
     14          1           0       -5.820699    4.632563   -0.886021
     15          6           0       -6.027850    4.168317   -1.848132
     16          1           0       -7.841446    5.222568   -2.265492
     17          1           0       -6.419647    6.129748   -2.694434
     18          6           0       -6.849397    5.132158   -2.694189
     19          1           0       -7.220864    2.604137   -2.420686
     20          8           0       -4.153554    2.740628   -2.260957
     21          6           0       -4.656681    3.831129   -2.415493
     22          7           0       -6.727207    2.900755   -1.587668
     23          1           0       -7.439106    3.049363   -0.886507
     24          8           0       -3.983684    4.765570   -3.044359
     25          1           0       -6.946622    4.784764   -3.718255
     26          1           0       -4.467711    5.587075   -3.147338
     27         29           0       -5.516931    1.312143   -1.190808
     28         17           0       -6.471035    0.030964   -2.832545
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528115   0.000000
     3  H    1.084139   2.171364   0.000000
     4  H    1.084304   2.143073   1.752155   0.000000
     5  H    1.085383   2.167238   1.762234   1.766879   0.000000
     6  C    2.492272   1.511622   2.738946   3.426847   2.766445
     7  O    3.334916   2.387969   3.740061   4.256973   3.267366
     8  O    3.091426   2.435462   2.854698   4.049142   3.491257
     9  H    2.941596   2.479759   2.481553   3.767570   3.576978
    10  N    2.471105   1.470281   3.416187   2.740151   2.705341
    11  H    2.150123   1.086611   2.504206   2.456118   3.056469
    12  H    3.273695   2.051791   4.135823   3.410137   3.669530
    13  H    2.467641   2.042949   3.524087   2.376388   2.615019
    14  H    4.555144   4.659332   5.565159   4.533436   3.910968
    15  C    5.040344   4.951294   6.015498   5.217118   4.336884
    16  H    6.954427   6.765654   7.984034   6.947752   6.348049
    17  H    6.827306   6.986335   7.765457   6.850845   6.025881
    18  C    6.526331   6.458720   7.500247   6.629424   5.794416
    19  H    5.841809   5.204078   6.795967   6.175492   5.352730
    20  O    4.054217   4.026685   4.761025   4.691601   3.197588
    21  C    4.667701   4.776288   5.476855   5.083613   3.764111
    22  N    4.967063   4.434139   5.962929   5.223462   4.496655
    23  H    5.184245   4.580938   6.232009   5.264191   4.870554
    24  O    5.439455   5.813672   6.137873   5.818324   4.421800
    25  H    7.147220   6.986747   8.076431   7.380106   6.375180
    26  H    6.074691   6.468205   6.831554   6.319265   5.085347
    27  Cu   3.810765   2.961562   4.638437   4.402793   3.506486
    28  Cl   5.958474   4.926218   6.646862   6.637009   5.662668
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219698   0.000000
     8  O    1.302048   2.169988   0.000000
     9  H    1.905630   2.996460   0.960543   0.000000
    10  N    2.400812   2.629963   3.614354   3.855228   0.000000
    11  H    2.121033   3.138493   2.646546   2.381520   2.113522
    12  H    2.900177   3.116243   4.018002   4.211187   1.010988
    13  H    3.227400   3.500134   4.391414   4.521347   1.009677
    14  H    5.296964   4.974685   6.519617   6.899123   3.606722
    15  C    5.301788   4.737487   6.533483   7.049229   3.864966
    16  H    7.225183   6.621554   8.500028   9.003200   5.475696
    17  H    7.401491   6.844347   8.594098   9.082338   5.931702
    18  C    6.792954   6.147307   8.022921   8.564072   5.306055
    19  H    5.245670   4.405738   6.485125   7.139142   3.969397
    20  O    3.798344   3.107395   4.820166   5.471449   3.559646
    21  C    4.825228   4.204577   5.913445   6.494509   4.072668
    22  N    4.689021   4.027928   5.969503   6.534702   3.164591
    23  H    5.073846   4.567223   6.374307   6.845192   3.162887
    24  O    5.842188   5.270093   6.814228   7.368389   5.255559
    25  H    7.105172   6.304126   8.297904   8.931904   5.870630
    26  H    6.632899   6.077730   7.659052   8.181894   5.777893
    27  Cu   2.780924   2.007924   4.022518   4.679820   2.098565
    28  Cl   4.258135   3.134974   5.208592   6.043631   4.176733
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.234158   0.000000
    13  H    2.619931   1.609019   0.000000
    14  H    5.527055   4.214665   3.045760   0.000000
    15  C    5.879520   4.436368   3.564498   1.088161   0.000000
    16  H    7.565473   5.770296   5.073287   2.516836   2.138870
    17  H    7.903837   6.478488   5.454196   2.422944   2.171852
    18  C    7.359222   5.767897   4.953370   2.139460   1.523069
    19  H    6.011470   4.187227   4.083992   2.903475   2.048843
    20  O    5.099547   4.385794   3.705866   2.872149   2.392009
    21  C    5.826015   4.856582   3.950360   2.082431   1.521742
    22  N    5.257396   3.490757   3.144945   2.076831   1.470937
    23  H    5.255683   3.263139   3.000663   2.264014   2.041672
    24  O    6.878439   6.092245   5.040678   2.837383   2.442598
    25  H    7.921293   6.317104   5.673127   3.051625   2.172902
    26  H    7.503660   6.559902   5.441100   2.802718   2.476862
    27  Cu   3.823449   2.558339   2.686855   3.348188   2.975038
    28  Cl   5.610580   4.259076   4.862718   5.038512   4.275883
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740252   0.000000
    18  C    1.084489   1.086219   0.000000
    19  H    2.695439   3.625854   2.569762   0.000000
    20  O    4.445289   4.099904   3.629693   3.074496   0.000000
    21  C    3.478696   2.910241   2.564829   2.842634   1.210872
    22  N    2.663042   3.427232   2.493687   1.012717   2.665079
    23  H    2.605053   3.714387   2.820196   1.612315   3.574811
    24  O    3.962046   2.813778   2.910209   3.942092   2.177835
    25  H    1.761505   1.770563   1.085746   2.552259   3.755454
    26  H    3.506081   2.075975   2.466723   4.123808   2.997770
    27  Cu   4.674371   5.126901   4.316033   2.466827   2.246015
    28  Cl   5.399290   6.100564   5.117077   2.711658   3.611053
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.416189   0.000000
    23  H    3.269685   1.010204   0.000000
    24  O    1.312089   3.623038   4.420592   0.000000
    25  H    2.801863   2.852548   3.357522   3.038668   0.000000
    26  H    1.911714   3.841121   4.514480   0.959039   2.667330
    27  Cu   2.930047   2.036162   2.608695   4.208641   4.526710
    28  Cl   4.231674   3.138637   3.719537   5.352408   4.858938
                   26         27         28
    26  H    0.000000
    27  Cu   4.817045   0.000000
    28  Cl   5.914623   2.290640   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.62D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.284261    2.470522   -0.317227
      2          6           0       -2.478909    1.038105   -0.812634
      3          1           0       -3.147421    2.815159    0.240929
      4          1           0       -2.158214    3.126457   -1.171379
      5          1           0       -1.407804    2.544682    0.318682
      6          6           0       -2.723870    0.111625    0.356395
      7          8           0       -1.866081   -0.661688    0.748628
      8          8           0       -3.862973    0.153836    0.985673
      9          1           0       -4.497337    0.764378    0.601660
     10          7           0       -1.277596    0.553624   -1.508230
     11          1           0       -3.343894    0.996170   -1.468962
     12          1           0       -1.539110   -0.036133   -2.286622
     13          1           0       -0.784527    1.335415   -1.914595
     14          1           0        2.130379    1.658865   -1.092792
     15          6           0        2.458248    0.778629   -0.543446
     16          1           0        4.190296    0.358781   -1.726027
     17          1           0        4.480607    1.569775   -0.510424
     18          6           0        3.966079    0.632289   -0.700826
     19          1           0        2.203555   -1.232628   -0.839649
     20          8           0        0.928334    0.586962    1.285306
     21          6           0        1.986110    1.017885    0.883278
     22          7           0        1.715694   -0.376035   -1.071673
     23          1           0        1.703977   -0.333019   -2.080892
     24          8           0        2.724213    1.753968    1.680123
     25          1           0        4.365738   -0.134408   -0.044097
     26          1           0        3.556880    2.028259    1.291295
     27         29           0       -0.124598   -0.668488   -0.250847
     28         17           0        0.345012   -2.839863    0.307392
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6912548      0.3693392      0.2989869
 Leave Link  202 at Thu Jul 15 09:17:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.1841045659 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2214
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    295.765 Ang**2
 GePol: Cavity volume                                =    306.337 Ang**3
 Leave Link  301 at Thu Jul 15 09:17:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.21D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 09:17:03 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 09:17:04 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000674   -0.001984   -0.001117 Ang=   0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999294   -0.027663    0.024194    0.007866 Ang=  -4.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 7.46D-02
 Max alpha theta=  9.000 degrees.
 Max  beta theta= 12.647 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 15 09:17:35 2021, MaxMem=  4294967296 cpu:       458.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14705388.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2202.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.07D-15 for   1750    141.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2202.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.41D-09 for   1868   1618.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.99D-15 for    636.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.04D-15 for   1610    789.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    976.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.29D-16 for   1922    285.
 E= -2747.58503776718    
 DIIS: error= 3.70D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58503776718     IErMin= 1 ErrMin= 3.70D-03
 ErrMax= 3.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.013 Goal=   None    Shift=    0.000
 Gap=   106.129 Goal=   None    Shift=    0.000
 GapD=  103.013 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.12D-03 MaxDP=1.81D-01              OVMax= 2.07D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.97D-04    CP:  1.01D+00
 E= -2747.58514465854     Delta-E=       -0.000106891361 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58514465854     IErMin= 2 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.55D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02 0.999D+00
 Coeff:      0.119D-02 0.999D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=2.57D-02 DE=-1.07D-04 OVMax= 6.80D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.03D-05    CP:  1.02D+00  1.15D+00
 E= -2747.58514533250     Delta-E=       -0.000000673953 Rises=F Damp=F
 DIIS: error= 5.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58514533250     IErMin= 3 ErrMin= 5.07D-05
 ErrMax= 5.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-03 0.513D+00 0.488D+00
 Coeff:     -0.672D-03 0.513D+00 0.488D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.19D-05 MaxDP=5.67D-03 DE=-6.74D-07 OVMax= 3.68D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  1.01D+00  1.12D+00  5.27D-01
 E= -2747.58514956483     Delta-E=       -0.000004232338 Rises=F Damp=F
 DIIS: error= 8.53D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58514956483     IErMin= 4 ErrMin= 8.53D-06
 ErrMax= 8.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 2.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-03 0.159D+00 0.189D+00 0.652D+00
 Coeff:     -0.294D-03 0.159D+00 0.189D+00 0.652D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=2.28D-03 DE=-4.23D-06 OVMax= 1.03D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.60D-06    CP:  1.01D+00  1.13D+00  6.41D-01  6.41D-01
 E= -2747.58514964391     Delta-E=       -0.000000079074 Rises=F Damp=F
 DIIS: error= 5.78D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58514964391     IErMin= 5 ErrMin= 5.78D-06
 ErrMax= 5.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 4.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.443D-01-0.187D-01 0.342D+00 0.721D+00
 Coeff:      0.137D-04-0.443D-01-0.187D-01 0.342D+00 0.721D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.33D-06 MaxDP=9.94D-04 DE=-7.91D-08 OVMax= 1.31D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.40D-06    CP:  1.01D+00  1.13D+00  6.04D-01  8.58D-01  9.59D-01
 E= -2747.58514969512     Delta-E=       -0.000000051211 Rises=F Damp=F
 DIIS: error= 4.76D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58514969512     IErMin= 6 ErrMin= 4.76D-06
 ErrMax= 4.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-04-0.309D-01-0.212D-01 0.860D-01 0.319D+00 0.647D+00
 Coeff:      0.265D-04-0.309D-01-0.212D-01 0.860D-01 0.319D+00 0.647D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.98D-06 MaxDP=3.73D-04 DE=-5.12D-08 OVMax= 9.01D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.91D-07    CP:  1.02D+00  1.13D+00  6.19D-01  8.23D-01  1.12D+00
                    CP:  1.16D+00
 E= -2747.58514971923     Delta-E=       -0.000000024111 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58514971923     IErMin= 7 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-05 0.174D-01 0.792D-02-0.147D+00-0.282D+00 0.211D-01
 Coeff-Com:  0.138D+01
 Coeff:     -0.441D-05 0.174D-01 0.792D-02-0.147D+00-0.282D+00 0.211D-01
 Coeff:      0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.20D-06 MaxDP=3.42D-04 DE=-2.41D-08 OVMax= 1.98D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.36D-07    CP:  1.02D+00  1.13D+00  6.18D-01  8.24D-01  1.31D+00
                    CP:  1.75D+00  2.63D+00
 E= -2747.58514976299     Delta-E=       -0.000000043758 Rises=F Damp=F
 DIIS: error= 3.96D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58514976299     IErMin= 8 ErrMin= 3.96D-06
 ErrMax= 3.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-04 0.436D-01 0.270D-01-0.186D+00-0.536D+00-0.650D+00
 Coeff-Com:  0.857D+00 0.144D+01
 Coeff:     -0.313D-04 0.436D-01 0.270D-01-0.186D+00-0.536D+00-0.650D+00
 Coeff:      0.857D+00 0.144D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=5.84D-04 DE=-4.38D-08 OVMax= 3.50D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  1.02D+00  1.13D+00  6.17D-01  7.90D-01  1.68D+00
                    CP:  2.74D+00  3.00D+00  2.70D+00
 E= -2747.58514982198     Delta-E=       -0.000000058990 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58514982198     IErMin= 9 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-05-0.295D-02 0.122D-02 0.937D-01 0.852D-01-0.182D+00
 Coeff-Com: -0.114D+01 0.462D+00 0.168D+01
 Coeff:     -0.704D-05-0.295D-02 0.122D-02 0.937D-01 0.852D-01-0.182D+00
 Coeff:     -0.114D+01 0.462D+00 0.168D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=8.39D-04 DE=-5.90D-08 OVMax= 4.47D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.35D-06    CP:  1.02D+00  1.13D+00  6.06D-01  7.42D-01  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2747.58514986232     Delta-E=       -0.000000040344 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58514986232     IErMin=10 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 5.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-05-0.144D-01-0.791D-02 0.894D-01 0.182D+00 0.171D+00
 Coeff-Com: -0.653D+00-0.312D+00 0.539D+00 0.101D+01
 Coeff:      0.761D-05-0.144D-01-0.791D-02 0.894D-01 0.182D+00 0.171D+00
 Coeff:     -0.653D+00-0.312D+00 0.539D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.48D-06 MaxDP=2.15D-04 DE=-4.03D-08 OVMax= 1.65D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.02D+00  1.13D+00  6.02D-01  7.33D-01  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2747.58514986745     Delta-E=       -0.000000005127 Rises=F Damp=F
 DIIS: error= 2.88D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58514986745     IErMin=11 ErrMin= 2.88D-07
 ErrMax= 2.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-05-0.460D-02-0.313D-02 0.184D-01 0.429D-01 0.107D+00
 Coeff-Com: -0.574D-01-0.176D+00-0.975D-01 0.353D+00 0.817D+00
 Coeff:      0.384D-05-0.460D-02-0.313D-02 0.184D-01 0.429D-01 0.107D+00
 Coeff:     -0.574D-01-0.176D+00-0.975D-01 0.353D+00 0.817D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.60D-07 MaxDP=5.36D-05 DE=-5.13D-09 OVMax= 2.49D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  1.02D+00  1.13D+00  6.01D-01  7.36D-01  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.39D+00
 E= -2747.58514986769     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 2.14D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58514986769     IErMin=12 ErrMin= 2.14D-07
 ErrMax= 2.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-05 0.323D-02 0.158D-02-0.206D-01-0.487D-01-0.168D-01
 Coeff-Com:  0.163D+00 0.587D-01-0.175D+00-0.201D+00 0.169D+00 0.107D+01
 Coeff:     -0.131D-05 0.323D-02 0.158D-02-0.206D-01-0.487D-01-0.168D-01
 Coeff:      0.163D+00 0.587D-01-0.175D+00-0.201D+00 0.169D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.26D-07 MaxDP=6.03D-05 DE=-2.41D-10 OVMax= 1.18D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.02D+00  1.13D+00  5.99D-01  7.37D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.49D+00  1.32D+00
 E= -2747.58514986789     Delta-E=       -0.000000000203 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58514986789     IErMin=13 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05 0.158D-02 0.997D-03-0.694D-02-0.172D-01-0.270D-01
 Coeff-Com:  0.321D-01 0.520D-01 0.211D-02-0.112D+00-0.185D+00 0.132D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.111D-05 0.158D-02 0.997D-03-0.694D-02-0.172D-01-0.270D-01
 Coeff:      0.321D-01 0.520D-01 0.211D-02-0.112D+00-0.185D+00 0.132D+00
 Coeff:      0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=3.25D-05 DE=-2.03D-10 OVMax= 7.93D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.20D-08    CP:  1.02D+00  1.13D+00  5.99D-01  7.38D-01  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.55D+00  1.48D+00  1.69D+00
 E= -2747.58514986810     Delta-E=       -0.000000000209 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58514986810     IErMin=14 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 5.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05-0.282D-02-0.141D-02 0.179D-01 0.426D-01 0.131D-01
 Coeff-Com: -0.141D+00-0.513D-01 0.153D+00 0.181D+00-0.147D+00-0.929D+00
 Coeff-Com: -0.129D-01 0.188D+01
 Coeff:      0.125D-05-0.282D-02-0.141D-02 0.179D-01 0.426D-01 0.131D-01
 Coeff:     -0.141D+00-0.513D-01 0.153D+00 0.181D+00-0.147D+00-0.929D+00
 Coeff:     -0.129D-01 0.188D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.37D-07 MaxDP=5.02D-05 DE=-2.09D-10 OVMax= 1.31D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.22D-08    CP:  1.02D+00  1.13D+00  6.00D-01  7.36D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.59D+00  1.75D+00  2.88D+00  3.00D+00
 E= -2747.58514986824     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58514986824     IErMin=15 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 3.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-05-0.244D-02-0.138D-02 0.130D-01 0.322D-01 0.241D-01
 Coeff-Com: -0.831D-01-0.620D-01 0.646D-01 0.159D+00 0.759D-01-0.519D+00
 Coeff-Com: -0.878D+00 0.923D+00 0.125D+01
 Coeff:      0.142D-05-0.244D-02-0.138D-02 0.130D-01 0.322D-01 0.241D-01
 Coeff:     -0.831D-01-0.620D-01 0.646D-01 0.159D+00 0.759D-01-0.519D+00
 Coeff:     -0.878D+00 0.923D+00 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.22D-07 MaxDP=4.96D-05 DE=-1.40D-10 OVMax= 1.27D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.02D+00  1.13D+00  6.01D-01  7.33D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.61D+00  1.96D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.58514986831     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 5.73D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58514986831     IErMin=16 ErrMin= 5.73D-08
 ErrMax= 5.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-12 BMatP= 2.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-07 0.383D-03 0.114D-03-0.386D-02-0.797D-02 0.432D-02
 Coeff-Com:  0.424D-01-0.487D-02-0.576D-01-0.221D-01 0.143D+00 0.275D+00
 Coeff-Com: -0.528D+00-0.625D+00 0.715D+00 0.107D+01
 Coeff:      0.313D-07 0.383D-03 0.114D-03-0.386D-02-0.797D-02 0.432D-02
 Coeff:      0.424D-01-0.487D-02-0.576D-01-0.221D-01 0.143D+00 0.275D+00
 Coeff:     -0.528D+00-0.625D+00 0.715D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.51D-07 MaxDP=3.95D-05 DE=-6.82D-11 OVMax= 9.69D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.02D+00  1.13D+00  6.03D-01  7.30D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.61D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -2747.58514986848     Delta-E=       -0.000000000167 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58514986848     IErMin=17 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 9.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-06 0.833D-03 0.463D-03-0.492D-02-0.113D-01-0.742D-02
 Coeff-Com:  0.353D-01 0.177D-01-0.306D-01-0.565D-01 0.477D-02 0.219D+00
 Coeff-Com:  0.175D+00-0.399D+00-0.279D+00 0.211D+00 0.112D+01
 Coeff:     -0.428D-06 0.833D-03 0.463D-03-0.492D-02-0.113D-01-0.742D-02
 Coeff:      0.353D-01 0.177D-01-0.306D-01-0.565D-01 0.477D-02 0.219D+00
 Coeff:      0.175D+00-0.399D+00-0.279D+00 0.211D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.59D-05 DE=-1.67D-10 OVMax= 3.26D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.02D+00  1.13D+00  6.03D-01  7.29D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.61D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.71D+00
 E= -2747.58514986838     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 5.88D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58514986848     IErMin=18 ErrMin= 5.88D-09
 ErrMax= 5.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.589D-07 0.690D-04 0.534D-04-0.250D-03-0.559D-03-0.152D-02
 Coeff-Com: -0.280D-04 0.286D-02 0.245D-02-0.524D-02-0.153D-01-0.609D-03
 Coeff-Com:  0.863D-01 0.125D-01-0.123D+00-0.901D-01 0.171D+00 0.962D+00
 Coeff:     -0.589D-07 0.690D-04 0.534D-04-0.250D-03-0.559D-03-0.152D-02
 Coeff:     -0.280D-04 0.286D-02 0.245D-02-0.524D-02-0.153D-01-0.609D-03
 Coeff:      0.863D-01 0.125D-01-0.123D+00-0.901D-01 0.171D+00 0.962D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=3.23D-06 DE= 9.46D-11 OVMax= 4.19D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.84D-09    CP:  1.02D+00  1.13D+00  6.03D-01  7.29D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.61D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.84D+00  1.22D+00
 E= -2747.58514986848     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 3.89D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58514986848     IErMin=19 ErrMin= 3.89D-09
 ErrMax= 3.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-14 BMatP= 1.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.842D-07-0.184D-03-0.962D-04 0.116D-02 0.264D-02 0.134D-02
 Coeff-Com: -0.908D-02-0.328D-02 0.873D-02 0.123D-01-0.758D-02-0.565D-01
 Coeff-Com: -0.103D-01 0.107D+00 0.241D-01-0.894D-01-0.220D+00 0.372D+00
 Coeff-Com:  0.868D+00
 Coeff:      0.842D-07-0.184D-03-0.962D-04 0.116D-02 0.264D-02 0.134D-02
 Coeff:     -0.908D-02-0.328D-02 0.873D-02 0.123D-01-0.758D-02-0.565D-01
 Coeff:     -0.103D-01 0.107D+00 0.241D-01-0.894D-01-0.220D+00 0.372D+00
 Coeff:      0.868D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.43D-09 MaxDP=1.53D-06 DE=-9.64D-11 OVMax= 1.52D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.73D-09    CP:  1.02D+00  1.13D+00  6.03D-01  7.29D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.60D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.90D+00  1.30D+00  1.48D+00
 E= -2747.58514986850     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 2.89D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58514986850     IErMin=20 ErrMin= 2.89D-09
 ErrMax= 2.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 6.71D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-08-0.794D-05-0.961D-05 0.238D-04-0.225D-04 0.360D-03
 Coeff-Com:  0.261D-03-0.408D-03-0.962D-03 0.759D-03 0.356D-02 0.278D-02
 Coeff-Com: -0.189D-01-0.693D-02 0.262D-01 0.224D-01-0.273D-01-0.225D+00
 Coeff-Com: -0.304D-01 0.125D+01
 Coeff:      0.976D-08-0.794D-05-0.961D-05 0.238D-04-0.225D-04 0.360D-03
 Coeff:      0.261D-03-0.408D-03-0.962D-03 0.759D-03 0.356D-02 0.278D-02
 Coeff:     -0.189D-01-0.693D-02 0.262D-01 0.224D-01-0.273D-01-0.225D+00
 Coeff:     -0.304D-01 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.16D-09 MaxDP=2.38D-07 DE=-1.64D-11 OVMax= 1.09D-07

 Error on total polarization charges =  0.01480
 SCF Done:  E(UBHandHLYP) =  -2747.58514987     A.U. after   20 cycles
            NFock= 20  Conv=0.22D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739138258047D+03 PE=-9.649396585445D+03 EE= 2.591489072964D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 09:21:28 2021, MaxMem=  4294967296 cpu:      3482.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12434266D+03


 **** Warning!!: The largest beta MO coefficient is  0.12506764D+03

 Leave Link  801 at Thu Jul 15 09:21:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 09:21:30 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 09:21:30 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 09:26:40 2021, MaxMem=  4294967296 cpu:      4611.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.77D+00 5.75D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-03 6.21D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-05 5.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 4.45D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-09 5.18D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.27D-11 4.91D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-13 3.09D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.48D-15 4.60D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.53D-14 2.52D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 4.71D-16 1.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 09:47:06 2021, MaxMem=  4294967296 cpu:     18430.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul 15 09:47:22 2021, MaxMem=  4294967296 cpu:       245.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 09:47:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 09:50:59 2021, MaxMem=  4294967296 cpu:      3454.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42187858D-02 5.62759598D+00-4.82080679D+00
 Polarizability= 1.70472611D+02-1.85626101D+00 1.58825732D+02
                -4.05524268D+00-4.85926797D+00 1.37286871D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000185536    0.000000572   -0.000050464
      2        6          -0.000075281   -0.000054224    0.000095049
      3        1          -0.000054723   -0.000252959   -0.000079368
      4        1          -0.000063186    0.000127720    0.000142947
      5        1           0.000239541    0.000075249    0.000037474
      6        6           0.000195544   -0.000241418    0.000226342
      7        8           0.000030693    0.000082383    0.000040640
      8        8           0.000092881    0.000136181    0.000163297
      9        1          -0.000284779    0.000052179    0.000129825
     10        7          -0.000072965    0.000373636   -0.000407780
     11        1           0.000042146    0.000006483    0.000109640
     12        1          -0.000092031   -0.000227456   -0.000121892
     13        1          -0.000222961   -0.000075997   -0.000580109
     14        1          -0.000164929    0.000016336    0.000273522
     15        6           0.000553786   -0.000238521    0.000203831
     16        1           0.000112531    0.000222123    0.000076111
     17        1          -0.000031438   -0.000104717   -0.000492537
     18        6           0.000070698    0.000111881   -0.000056723
     19        1          -0.000031652   -0.000090831    0.000206288
     20        8           0.000082281    0.000336942   -0.000312292
     21        6          -0.000043844    0.000317129   -0.000025412
     22        7          -0.000468987   -0.000102637   -0.000002047
     23        1           0.000270437   -0.000014123    0.000511578
     24        8           0.000043261   -0.000201943    0.000200614
     25        1          -0.000384956   -0.000011651   -0.000118608
     26        1           0.000024720   -0.000066251    0.000224737
     27       29           0.000260869   -0.000032082   -0.000127896
     28       17          -0.000213192   -0.000144005   -0.000266768
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000580109 RMS     0.000208430
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 09:51:00 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005303934 RMS     0.000663509
 Search for a local minimum.
 Step number  29 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66351D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1
 ITU=  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.08736354 RMS(Int)=  0.00141927
 Iteration  2 RMS(Cart)=  0.00668062 RMS(Int)=  0.00001087
 Iteration  3 RMS(Cart)=  0.00001631 RMS(Int)=  0.00000795
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000795
 ITry= 1 IFail=0 DXMaxC= 4.71D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88772   0.00021   0.00000   0.00198   0.00198   2.88970
    R2        2.04873   0.00004   0.00000   0.00034   0.00034   2.04906
    R3        2.04904   0.00019   0.00000   0.00182   0.00182   2.05086
    R4        2.05108   0.00005   0.00000   0.00046   0.00046   2.05154
    R5        2.85655  -0.00063   0.00000  -0.00591  -0.00591   2.85064
    R6        2.77843   0.00069   0.00000   0.00648   0.00648   2.78491
    R7        2.05340   0.00008   0.00000   0.00075   0.00075   2.05415
    R8        2.30489  -0.00036   0.00000  -0.00342  -0.00342   2.30148
    R9        2.46051  -0.00020   0.00000  -0.00185  -0.00185   2.45866
   R10        3.79443  -0.00005   0.00000  -0.00050  -0.00050   3.79393
   R11        1.81516   0.00003   0.00000   0.00025   0.00025   1.81541
   R12        1.91049   0.00013   0.00000   0.00123   0.00123   1.91172
   R13        1.90801  -0.00025   0.00000  -0.00234  -0.00234   1.90567
   R14        2.05633   0.00022   0.00000   0.00207   0.00207   2.05840
   R15        2.87818   0.00059   0.00000   0.00559   0.00559   2.88378
   R16        3.87175   0.00006   0.00000   0.00060   0.00060   3.87235
   R17        2.87568   0.00001   0.00000   0.00006   0.00006   2.87574
   R18        2.77967   0.00009   0.00000   0.00082   0.00082   2.78049
   R19        2.04939  -0.00004   0.00000  -0.00040  -0.00040   2.04898
   R20        2.05266  -0.00011   0.00000  -0.00107  -0.00107   2.05159
   R21        2.05176   0.00014   0.00000   0.00136   0.00136   2.05313
   R22        1.91376  -0.00021   0.00000  -0.00195  -0.00195   1.91181
   R23        3.04683   0.00004   0.00000   0.00038   0.00038   3.04721
   R24        2.28822  -0.00004   0.00000  -0.00034  -0.00033   2.28788
   R25        4.24435   0.00020   0.00000   0.00193   0.00193   4.24628
   R26        2.47949  -0.00037   0.00000  -0.00347  -0.00347   2.47602
   R27        1.90901   0.00014   0.00000   0.00131   0.00131   1.91031
   R28        3.84779  -0.00022   0.00000  -0.00211  -0.00211   3.84568
   R29        1.81232  -0.00009   0.00000  -0.00083  -0.00083   1.81149
   R30        4.32868   0.00036   0.00000   0.00339   0.00339   4.33207
    A1        1.94279  -0.00046   0.00000  -0.00435  -0.00435   1.93845
    A2        1.90337   0.00006   0.00000   0.00053   0.00052   1.90390
    A3        1.93569   0.00039   0.00000   0.00366   0.00366   1.93935
    A4        1.88158   0.00015   0.00000   0.00145   0.00145   1.88303
    A5        1.89606  -0.00004   0.00000  -0.00038  -0.00038   1.89568
    A6        1.90321  -0.00010   0.00000  -0.00093  -0.00093   1.90227
    A7        1.92244   0.00011   0.00000   0.00104   0.00106   1.92351
    A8        1.93712   0.00085   0.00000   0.00803   0.00803   1.94515
    A9        1.91069  -0.00047   0.00000  -0.00439  -0.00440   1.90629
   A10        1.87164  -0.00126   0.00000  -0.01184  -0.01184   1.85980
   A11        1.89069   0.00046   0.00000   0.00431   0.00431   1.89501
   A12        1.93044   0.00029   0.00000   0.00273   0.00274   1.93317
   A13        2.12154  -0.00336   0.00000  -0.03164  -0.03164   2.08991
   A14        2.08940   0.00106   0.00000   0.01000   0.01000   2.09939
   A15        2.07191   0.00230   0.00000   0.02165   0.02165   2.09356
   A16        2.03984  -0.00530   0.00000  -0.05000  -0.05000   1.98984
   A17        1.98795  -0.00044   0.00000  -0.00417  -0.00417   1.98378
   A18        1.92317  -0.00008   0.00000  -0.00071  -0.00071   1.92246
   A19        1.91163   0.00083   0.00000   0.00780   0.00780   1.91943
   A20        1.84225  -0.00005   0.00000  -0.00045  -0.00046   1.84179
   A21        1.90059   0.00013   0.00000   0.00127   0.00127   1.90186
   A22        2.32354  -0.00003   0.00000  -0.00031  -0.00031   2.32323
   A23        1.82621  -0.00014   0.00000  -0.00129  -0.00129   1.82492
   A24        1.87716   0.00003   0.00000   0.00033   0.00033   1.87749
   A25        1.58461  -0.00014   0.00000  -0.00131  -0.00131   1.58330
   A26        2.00330   0.00007   0.00000   0.00068   0.00068   2.00398
   A27        1.96843  -0.00021   0.00000  -0.00202  -0.00202   1.96641
   A28        1.82484   0.00013   0.00000   0.00126   0.00126   1.82610
   A29        1.87914   0.00011   0.00000   0.00108   0.00108   1.88022
   A30        1.90350  -0.00004   0.00000  -0.00034  -0.00034   1.90316
   A31        1.94756   0.00036   0.00000   0.00336   0.00336   1.95091
   A32        1.94955   0.00023   0.00000   0.00217   0.00217   1.95172
   A33        1.86026  -0.00013   0.00000  -0.00122  -0.00122   1.85904
   A34        1.89400  -0.00014   0.00000  -0.00134  -0.00134   1.89266
   A35        1.90611  -0.00031   0.00000  -0.00291  -0.00291   1.90320
   A36        1.16156   0.00008   0.00000   0.00077   0.00077   1.16233
   A37        1.96208  -0.00022   0.00000  -0.00206  -0.00206   1.96002
   A38        2.12512   0.00011   0.00000   0.00101   0.00101   2.12613
   A39        2.07494   0.00000   0.00000   0.00003   0.00003   2.07497
   A40        2.08223  -0.00012   0.00000  -0.00113  -0.00113   2.08110
   A41        1.90836   0.00009   0.00000   0.00081   0.00081   1.90917
   A42        2.00892  -0.00011   0.00000  -0.00100  -0.00100   2.00791
   A43        1.79420  -0.00010   0.00000  -0.00097  -0.00097   1.79323
   A44        1.98053  -0.00005   0.00000  -0.00050  -0.00050   1.98002
   A45        1.98519  -0.00022   0.00000  -0.00209  -0.00209   1.98311
   A46        1.63510   0.00124   0.00000   0.01172   0.01171   1.64681
   A47        1.63054   0.00083   0.00000   0.00781   0.00779   1.63833
   A48        1.34049   0.00018   0.00000   0.00167   0.00167   1.34216
   A49        1.84115   0.00017   0.00000   0.00156   0.00154   1.84269
   A50        1.61992   0.00029   0.00000   0.00275   0.00273   1.62265
   A51        2.97559   0.00142   0.00000   0.01339   0.01338   2.98897
   A52        3.20897   0.00155   0.00000   0.01461   0.01462   3.22359
    D1       -1.02026  -0.00042   0.00000  -0.00400  -0.00400  -1.02426
    D2       -3.09038   0.00053   0.00000   0.00500   0.00499  -3.08538
    D3        1.05693  -0.00008   0.00000  -0.00078  -0.00078   1.05616
    D4       -3.09406  -0.00037   0.00000  -0.00347  -0.00347  -3.09753
    D5        1.11902   0.00059   0.00000   0.00552   0.00552   1.12454
    D6       -1.01686  -0.00003   0.00000  -0.00026  -0.00025  -1.01711
    D7        1.09298  -0.00052   0.00000  -0.00493  -0.00494   1.08805
    D8       -0.97713   0.00043   0.00000   0.00406   0.00406  -0.97307
    D9       -3.11300  -0.00018   0.00000  -0.00172  -0.00172  -3.11472
   D10       -1.84968  -0.00053   0.00000  -0.00500  -0.00500  -1.85468
   D11        1.26385  -0.00043   0.00000  -0.00404  -0.00405   1.25980
   D12        0.26015  -0.00020   0.00000  -0.00190  -0.00190   0.25825
   D13       -2.90951  -0.00010   0.00000  -0.00095  -0.00095  -2.91046
   D14        2.34413  -0.00031   0.00000  -0.00290  -0.00290   2.34123
   D15       -0.82552  -0.00021   0.00000  -0.00195  -0.00195  -0.82748
   D16       -2.50714  -0.00027   0.00000  -0.00251  -0.00253  -2.50966
   D17       -0.48792   0.00011   0.00000   0.00106   0.00104  -0.48687
   D18        1.67553  -0.00011   0.00000  -0.00106  -0.00105   1.67448
   D19       -2.58844   0.00027   0.00000   0.00251   0.00252  -2.58591
   D20       -0.38276  -0.00008   0.00000  -0.00075  -0.00074  -0.38351
   D21        1.63646   0.00030   0.00000   0.00282   0.00283   1.63928
   D22       -0.01763  -0.00091   0.00000  -0.00861  -0.00861  -0.02624
   D23       -3.13143  -0.00100   0.00000  -0.00938  -0.00938  -3.14081
   D24        0.06097   0.00015   0.00000   0.00137   0.00136   0.06233
   D25       -3.10789   0.00015   0.00000   0.00145   0.00146  -3.10643
   D26        1.75861  -0.00007   0.00000  -0.00067  -0.00073   1.75788
   D27       -2.67836   0.00026   0.00000   0.00249   0.00254  -2.67582
   D28       -1.20878   0.00013   0.00000   0.00122   0.00122  -1.20756
   D29        0.84170   0.00016   0.00000   0.00151   0.00151   0.84321
   D30        2.98096   0.00018   0.00000   0.00174   0.00174   2.98271
   D31        1.17651   0.00007   0.00000   0.00068   0.00068   1.17719
   D32       -3.05620   0.00010   0.00000   0.00097   0.00097  -3.05523
   D33       -0.91693   0.00013   0.00000   0.00121   0.00121  -0.91572
   D34        3.03444   0.00016   0.00000   0.00155   0.00155   3.03599
   D35       -1.19827   0.00020   0.00000   0.00184   0.00184  -1.19643
   D36        0.94100   0.00022   0.00000   0.00208   0.00208   0.94308
   D37        0.87355   0.00013   0.00000   0.00122   0.00121   0.87476
   D38        2.92403   0.00016   0.00000   0.00151   0.00151   2.92553
   D39       -1.21989   0.00018   0.00000   0.00174   0.00174  -1.21815
   D40        0.15689   0.00001   0.00000   0.00010   0.00010   0.15699
   D41       -1.88821  -0.00002   0.00000  -0.00021  -0.00021  -1.88842
   D42        2.37229  -0.00008   0.00000  -0.00071  -0.00071   2.37158
   D43        1.64294  -0.00009   0.00000  -0.00081  -0.00081   1.64213
   D44       -1.45277   0.00014   0.00000   0.00130   0.00130  -1.45147
   D45       -2.55828   0.00003   0.00000   0.00026   0.00026  -2.55802
   D46        0.62920   0.00025   0.00000   0.00237   0.00237   0.63157
   D47       -0.85149  -0.00004   0.00000  -0.00039  -0.00039  -0.85187
   D48        2.33600   0.00018   0.00000   0.00172   0.00172   2.33772
   D49       -0.35065  -0.00011   0.00000  -0.00104  -0.00104  -0.35169
   D50        2.83684   0.00011   0.00000   0.00107   0.00107   2.83790
   D51        0.77586  -0.00016   0.00000  -0.00152  -0.00152   0.77435
   D52       -1.47734  -0.00007   0.00000  -0.00070  -0.00070  -1.47804
   D53       -1.31999  -0.00022   0.00000  -0.00208  -0.00208  -1.32208
   D54        2.70999  -0.00013   0.00000  -0.00127  -0.00127   2.70872
   D55        2.73522  -0.00025   0.00000  -0.00234  -0.00234   2.73288
   D56        0.48201  -0.00016   0.00000  -0.00152  -0.00152   0.48049
   D57        0.06350   0.00026   0.00000   0.00242   0.00242   0.06592
   D58       -3.12417   0.00004   0.00000   0.00033   0.00033  -3.12384
   D59       -2.90681   0.00131   0.00000   0.01232   0.01233  -2.89448
   D60        0.16740  -0.00024   0.00000  -0.00229  -0.00229   0.16512
   D61        1.72556   0.00008   0.00000   0.00073   0.00073   1.72628
   D62       -0.07819   0.00004   0.00000   0.00038   0.00038  -0.07781
   D63        3.10815   0.00025   0.00000   0.00238   0.00238   3.11053
   D64       -0.36294   0.00022   0.00000   0.00211   0.00211  -0.36083
   D65       -2.20000   0.00012   0.00000   0.00117   0.00118  -2.19882
   D66        1.71968   0.00023   0.00000   0.00219   0.00219   1.72187
   D67       -0.11737   0.00013   0.00000   0.00124   0.00125  -0.11612
   D68       -2.58000   0.00025   0.00000   0.00232   0.00232  -2.57768
   D69        1.86613   0.00015   0.00000   0.00138   0.00139   1.86752
         Item               Value     Threshold  Converged?
 Maximum Force            0.005304     0.000450     NO 
 RMS     Force            0.000664     0.000300     NO 
 Maximum Displacement     0.471495     0.001800     NO 
 RMS     Displacement     0.093528     0.001200     NO 
 Predicted change in Energy=-4.400816D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 09:51:07 2021, MaxMem=  4294967296 cpu:       104.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.029110    2.099140    1.465500
      2          6           0       -4.069588    0.995537    1.271077
      3          1           0       -2.091419    1.691500    1.826482
      4          1           0       -3.393404    2.803808    2.206136
      5          1           0       -2.842023    2.628395    0.536264
      6          6           0       -3.561820   -0.032542    0.290884
      7          8           0       -4.023418   -0.073244   -0.835404
      8          8           0       -2.613353   -0.854285    0.634291
      9          1           0       -2.338182   -0.764336    1.550307
     10          7           0       -5.322673    1.529387    0.708394
     11          1           0       -4.253119    0.504890    2.223532
     12          1           0       -6.117050    1.043773    1.104064
     13          1           0       -5.436283    2.495170    0.975425
     14          1           0       -5.745476    4.590787   -0.820842
     15          6           0       -5.983717    4.137956   -1.782437
     16          1           0       -7.803618    5.208427   -2.137688
     17          1           0       -6.392619    6.111993   -2.602663
     18          6           0       -6.825533    5.116407   -2.596527
     19          1           0       -7.203669    2.587503   -2.336399
     20          8           0       -4.129075    2.704736   -2.262536
     21          6           0       -4.630895    3.798979   -2.391344
     22          7           0       -6.684882    2.872167   -1.515832
     23          1           0       -7.375137    3.016989   -0.791620
     24          8           0       -3.970148    4.735323   -3.026507
     25          1           0       -6.956920    4.780617   -3.621413
     26          1           0       -4.452531    5.559976   -3.105060
     27         29           0       -5.474529    1.272581   -1.172646
     28         17           0       -6.479760    0.011276   -2.801717
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529161   0.000000
     3  H    1.084317   2.169329   0.000000
     4  H    1.085269   2.145088   1.754004   0.000000
     5  H    1.085629   2.170965   1.762339   1.767276   0.000000
     6  C    2.491500   1.508493   2.737236   3.426578   2.767472
     7  O    3.316936   2.362559   3.732637   4.233830   3.252080
     8  O    3.096204   2.438843   2.859153   4.057193   3.491554
     9  H    2.946874   2.484530   2.483605   3.778261   3.576696
    10  N    2.481584   1.473713   3.423069   2.754897   2.718653
    11  H    2.148126   1.087010   2.497726   2.454472   3.057342
    12  H    3.283261   2.054829   4.140910   3.424986   3.682285
    13  H    2.488272   2.050406   3.543769   2.404841   2.634540
    14  H    4.337546   4.484478   5.363424   4.229437   3.758026
    15  C    4.841029   4.781488   5.844606   4.939472   4.186334
    16  H    6.741407   6.581117   7.791832   6.640858   6.198711
    17  H    6.630697   6.824988   7.593314   6.562312   5.881757
    18  C    6.325882   6.287699   7.328358   6.339810   5.645612
    19  H    5.667440   5.036934   6.653382   5.932919   5.222818
    20  O    3.933818   3.925725   4.679611   4.529907   3.081496
    21  C    4.508926   4.646254   5.355414   4.864008   3.625083
    22  N    4.780228   4.257741   5.802149   4.969059   4.363266
    23  H    4.982468   4.389492   6.043927   4.988606   4.739558
    24  O    5.292744   5.697816   6.028763   5.607490   4.290123
    25  H    6.963813   6.826417   7.930656   7.111030   6.233035
    26  H    5.907075   6.334928   6.697765   6.076760   4.944406
    27  Cu   3.690946   2.832383   4.540450   4.253458   3.418873
    28  Cl   5.871567   4.833772   6.595522   6.511714   5.587894
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.217889   0.000000
     8  O    1.301069   2.181355   0.000000
     9  H    1.902357   3.001541   0.960675   0.000000
    10  N    2.390510   2.576782   3.609404   3.857093   0.000000
    11  H    2.121758   3.121553   2.657419   2.393982   2.118770
    12  H    2.889449   3.064728   4.012381   4.212865   1.011637
    13  H    3.220487   3.445584   4.393649   4.533553   1.008440
    14  H    5.232538   4.971809   6.447977   6.775643   3.448115
    15  C    5.249504   4.740659   6.490176   6.959136   3.666858
    16  H    7.166489   6.624342   8.448621   8.896415   5.271680
    17  H    7.358080   6.855179   8.560943   8.998307   5.753970
    18  C    6.745416   6.155151   7.989355   8.480312   5.103705
    19  H    5.199068   4.409825   6.460797   7.072077   3.732093
    20  O    3.786082   3.124907   4.832768   5.457063   3.410652
    21  C    4.797689   4.217119   5.905743   6.451123   3.903586
    22  N    4.631961   4.027632   5.923412   6.443536   2.933573
    23  H    5.001284   4.559110   6.300363   6.719670   2.945439
    24  O    5.822744   5.284514   6.818068   7.338718   5.104590
    25  H    7.071016   6.318801   8.290338   8.878397   5.655837
    26  H    6.603185   6.088402   7.649056   8.132640   5.616513
    27  Cu   2.739291   2.007660   3.996861   4.626032   1.904553
    28  Cl   4.252114   3.147562   5.244468   6.057587   3.995546
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.240054   0.000000
    13  H    2.630374   1.608274   0.000000
    14  H    5.309416   4.052732   2.777371   0.000000
    15  C    5.678197   4.233631   3.256414   1.089256   0.000000
    16  H    7.331409   5.540561   4.759991   2.520221   2.141064
    17  H    7.701249   6.285111   5.176747   2.430586   2.176418
    18  C    7.149572   5.548213   4.643247   2.143794   1.526029
    19  H    5.816872   3.924364   3.755045   2.904546   2.049161
    20  O    4.997952   4.247922   3.498158   2.872007   2.392553
    21  C    5.682502   4.692302   3.699149   2.082241   1.521776
    22  N    5.049784   3.244890   2.812025   2.078257   1.471371
    23  H    5.014857   3.011641   2.674677   2.265721   2.043118
    24  O    6.748300   5.941241   4.814904   2.835073   2.441110
    25  H    7.730186   6.082723   5.354113   3.057259   2.177607
    26  H    7.347622   6.394015   5.197226   2.797978   2.473055
    27  Cu   3.689880   2.376677   2.471922   3.347786   2.973465
    28  Cl   5.518579   4.056197   4.639545   5.043309   4.279542
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.738836   0.000000
    18  C    1.084275   1.085653   0.000000
    19  H    2.696047   3.626394   2.570216   0.000000
    20  O    4.448182   4.104719   3.632987   3.077714   0.000000
    21  C    3.480957   2.915195   2.567908   2.844268   1.210695
    22  N    2.663905   3.429737   2.494855   1.011684   2.667911
    23  H    2.607278   3.718100   2.822642   1.612514   3.577431
    24  O    3.963499   2.818374   2.912616   3.942720   2.175361
    25  H    1.761068   1.768856   1.086467   2.553800   3.761986
    26  H    3.505592   2.078717   2.467082   4.122523   2.994472
    27  Cu   4.674062   5.129109   4.315976   2.464400   2.247037
    28  Cl   5.404065   6.104586   5.120940   2.716157   3.615406
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.417513   0.000000
    23  H    3.271313   1.010895   0.000000
    24  O    1.310251   3.622606   4.420559   0.000000
    25  H    2.808394   2.854761   3.360508   3.045780   0.000000
    26  H    1.908485   3.838405   4.512251   0.958601   2.673198
    27  Cu   2.929101   2.035045   2.607768   4.206013   4.527722
    28  Cl   4.234785   3.143290   3.725118   5.353999   4.862735
                   26         27         28
    26  H    0.000000
    27  Cu   4.812532   0.000000
    28  Cl   5.915213   2.292434   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.98D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.087900    2.489365   -0.356235
      2          6           0       -2.337234    1.058631   -0.834948
      3          1           0       -2.968090    2.897208    0.128195
      4          1           0       -1.858571    3.115230   -1.212687
      5          1           0       -1.258045    2.528947    0.342596
      6          6           0       -2.719276    0.178729    0.329255
      7          8           0       -1.917528   -0.627282    0.766062
      8          8           0       -3.888909    0.298733    0.886335
      9          1           0       -4.459410    0.937664    0.451373
     10          7           0       -1.123018    0.468959   -1.426383
     11          1           0       -3.154268    1.058406   -1.551918
     12          1           0       -1.369040   -0.125444   -2.207132
     13          1           0       -0.540510    1.195538   -1.813317
     14          1           0        2.102603    1.638496   -1.084257
     15          6           0        2.425396    0.748679   -0.545268
     16          1           0        4.135946    0.309556   -1.755782
     17          1           0        4.466658    1.503635   -0.535800
     18          6           0        3.931152    0.578501   -0.725550
     19          1           0        2.136042   -1.256580   -0.852304
     20          8           0        0.918081    0.570532    1.304212
     21          6           0        1.976649    0.986501    0.889259
     22          7           0        1.658862   -0.391793   -1.071273
     23          1           0        1.632187   -0.341300   -2.080553
     24          8           0        2.734991    1.706714    1.678544
     25          1           0        4.329625   -0.200334   -0.081309
     26          1           0        3.564887    1.970744    1.277949
     27         29           0       -0.172118   -0.662736   -0.225393
     28         17           0        0.269100   -2.846152    0.316156
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6991738      0.3798901      0.3054739
 Leave Link  202 at Thu Jul 15 09:51:07 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1587.7177461681 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2151
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    290.709 Ang**2
 GePol: Cavity volume                                =    303.741 Ang**3
 Leave Link  301 at Thu Jul 15 09:51:07 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.03D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 09:51:08 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 09:51:08 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999894    0.005522    0.004815    0.012559 Ang=   1.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04924085104    
 Leave Link  401 at Thu Jul 15 09:51:11 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13880403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2130.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.97D-15 for   1769   1113.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2130.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.55D-12 for   1837   1810.
 E= -2747.56413897259    
 DIIS: error= 8.25D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56413897259     IErMin= 1 ErrMin= 8.25D-03
 ErrMax= 8.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-01 BMatP= 2.23D-01
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.25D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.03D-02 MaxDP=1.28D+00              OVMax= 2.00D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.25D-03    CP:  9.36D-01
 E= -2747.57811143493     Delta-E=       -0.013972462340 Rises=F Damp=F
 DIIS: error= 6.20D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.57811143493     IErMin= 2 ErrMin= 6.20D-04
 ErrMax= 6.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-03 BMatP= 2.23D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03
 Coeff-Com: -0.103D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D-02 0.100D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.27D-03 MaxDP=1.59D-01 DE=-1.40D-02 OVMax= 1.34D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.80D-04    CP:  9.32D-01  9.17D-01
 E= -2747.57846803500     Delta-E=       -0.000356600077 Rises=F Damp=F
 DIIS: error= 1.09D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57846803500     IErMin= 2 ErrMin= 6.20D-04
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-03 BMatP= 2.81D-03
 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01
 Coeff-Com: -0.111D-01 0.559D+00 0.452D+00
 Coeff-En:   0.000D+00 0.205D+00 0.795D+00
 Coeff:     -0.259D-02 0.288D+00 0.715D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.70D-03 MaxDP=1.94D-01 DE=-3.57D-04 OVMax= 5.90D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.76D-04    CP:  9.34D-01  1.07D+00  4.25D-01
 E= -2747.57869283586     Delta-E=       -0.000224800861 Rises=F Damp=F
 DIIS: error= 9.48D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57869283586     IErMin= 2 ErrMin= 6.20D-04
 ErrMax= 9.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.81D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03
 Coeff-Com: -0.335D-02 0.325D-01 0.454D+00 0.517D+00
 Coeff-En:   0.000D+00 0.000D+00 0.358D+00 0.642D+00
 Coeff:     -0.332D-02 0.322D-01 0.453D+00 0.518D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.29D-04 MaxDP=8.62D-02 DE=-2.25D-04 OVMax= 5.50D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.19D-04    CP:  9.34D-01  1.00D+00  6.46D-01  4.01D-01
 E= -2747.57900432552     Delta-E=       -0.000311489659 Rises=F Damp=F
 DIIS: error= 2.45D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57900432552     IErMin= 5 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 2.81D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03
 Coeff-Com:  0.109D-03-0.704D-01 0.143D+00 0.259D+00 0.668D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.109D-03-0.702D-01 0.142D+00 0.259D+00 0.669D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.86D-02 DE=-3.11D-04 OVMax= 2.61D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.95D-05    CP:  9.34D-01  1.00D+00  6.82D-01  5.37D-01  1.01D+00
 E= -2747.57905512326     Delta-E=       -0.000050797742 Rises=F Damp=F
 DIIS: error= 2.32D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57905512326     IErMin= 6 ErrMin= 2.32D-04
 ErrMax= 2.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 7.11D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03
 Coeff-Com:  0.597D-03-0.166D-02-0.968D-01-0.960D-01-0.395D-01 0.123D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.595D-03-0.166D-02-0.966D-01-0.958D-01-0.394D-01 0.123D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.16D-02 DE=-5.08D-05 OVMax= 3.61D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.44D-05    CP:  9.35D-01  1.00D+00  7.19D-01  6.05D-01  1.16D+00
                    CP:  2.31D+00
 E= -2747.57911525502     Delta-E=       -0.000060131757 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57911525502     IErMin= 7 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 2.73D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com: -0.117D-03 0.873D-01-0.179D+00-0.315D+00-0.761D+00 0.113D+00
 Coeff-Com:  0.205D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.117D-03 0.871D-01-0.178D+00-0.314D+00-0.759D+00 0.113D+00
 Coeff:      0.205D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=2.14D-02 DE=-6.01D-05 OVMax= 8.72D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  9.36D-01  9.91D-01  7.80D-01  6.94D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.57922007493     Delta-E=       -0.000104819908 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57922007493     IErMin= 8 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.96D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.557D-03 0.651D-01-0.530D-01-0.159D+00-0.488D+00-0.803D+00
 Coeff-Com:  0.146D+01 0.979D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.556D-03 0.650D-01-0.529D-01-0.159D+00-0.487D+00-0.802D+00
 Coeff:      0.146D+01 0.979D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.13D-02 DE=-1.05D-04 OVMax= 7.26D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.04D-05    CP:  9.36D-01  9.80D-01  8.29D-01  7.17D-01  1.89D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00
 E= -2747.57926820217     Delta-E=       -0.000048127240 Rises=F Damp=F
 DIIS: error= 5.60D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57926820217     IErMin= 9 ErrMin= 5.60D-05
 ErrMax= 5.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-04-0.238D-01 0.679D-01 0.937D-01 0.228D+00-0.229D+00
 Coeff-Com: -0.595D+00 0.159D+00 0.130D+01
 Coeff:     -0.706D-04-0.238D-01 0.679D-01 0.937D-01 0.228D+00-0.229D+00
 Coeff:     -0.595D+00 0.159D+00 0.130D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=1.88D-02 DE=-4.81D-05 OVMax= 5.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.34D-05    CP:  9.37D-01  9.71D-01  8.69D-01  7.14D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  2.86D+00  1.86D+00
 E= -2747.57928046825     Delta-E=       -0.000012266079 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57928046825     IErMin=10 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 2.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.743D-04-0.179D-01 0.274D-01 0.526D-01 0.140D+00 0.824D-01
 Coeff-Com: -0.417D+00-0.139D+00 0.395D+00 0.876D+00
 Coeff:      0.743D-04-0.179D-01 0.274D-01 0.526D-01 0.140D+00 0.824D-01
 Coeff:     -0.417D+00-0.139D+00 0.395D+00 0.876D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.11D-05 MaxDP=4.67D-03 DE=-1.23D-05 OVMax= 1.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.62D-06    CP:  9.37D-01  9.69D-01  8.79D-01  7.17D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.50D+00
 E= -2747.57928124959     Delta-E=       -0.000000781339 Rises=F Damp=F
 DIIS: error= 6.67D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57928124959     IErMin=11 ErrMin= 6.67D-06
 ErrMax= 6.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-08 BMatP= 4.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.179D-02-0.778D-02-0.844D-02-0.231D-01 0.446D-01
 Coeff-Com:  0.455D-01-0.398D-01-0.167D+00 0.176D+00 0.978D+00
 Coeff:      0.186D-04 0.179D-02-0.778D-02-0.844D-02-0.231D-01 0.446D-01
 Coeff:      0.455D-01-0.398D-01-0.167D+00 0.176D+00 0.978D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=2.88D-03 DE=-7.81D-07 OVMax= 2.96D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.17D-06    CP:  9.37D-01  9.68D-01  8.80D-01  7.17D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.78D+00
                    CP:  1.50D+00
 E= -2747.57928137812     Delta-E=       -0.000000128528 Rises=F Damp=F
 DIIS: error= 4.57D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57928137812     IErMin=12 ErrMin= 4.57D-06
 ErrMax= 4.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 9.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-05 0.349D-02-0.707D-02-0.112D-01-0.302D-01 0.630D-03
 Coeff-Com:  0.809D-01 0.103D-01-0.119D+00-0.705D-01 0.386D+00 0.756D+00
 Coeff:     -0.565D-05 0.349D-02-0.707D-02-0.112D-01-0.302D-01 0.630D-03
 Coeff:      0.809D-01 0.103D-01-0.119D+00-0.705D-01 0.386D+00 0.756D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=8.70D-04 DE=-1.29D-07 OVMax= 1.00D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.37D-01  9.68D-01  8.81D-01  7.17D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.85D+00
                    CP:  1.62D+00  1.31D+00
 E= -2747.57928142945     Delta-E=       -0.000000051336 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57928142945     IErMin=13 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 4.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.575D-05-0.614D-03 0.247D-02 0.274D-02 0.808D-02-0.138D-01
 Coeff-Com: -0.156D-01 0.116D-01 0.586D-01-0.692D-01-0.366D+00 0.361D-01
 Coeff-Com:  0.135D+01
 Coeff:     -0.575D-05-0.614D-03 0.247D-02 0.274D-02 0.808D-02-0.138D-01
 Coeff:     -0.156D-01 0.116D-01 0.586D-01-0.692D-01-0.366D+00 0.361D-01
 Coeff:      0.135D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=7.91D-04 DE=-5.13D-08 OVMax= 1.50D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  9.37D-01  9.68D-01  8.81D-01  7.16D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.92D+00
                    CP:  1.71D+00  1.63D+00  2.25D+00
 E= -2747.57928149415     Delta-E=       -0.000000064699 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57928149415     IErMin=14 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-05-0.238D-02 0.487D-02 0.765D-02 0.206D-01-0.114D-02
 Coeff-Com: -0.552D-01-0.644D-02 0.903D-01 0.299D-01-0.350D+00-0.513D+00
 Coeff-Com:  0.303D+00 0.147D+01
 Coeff:      0.328D-05-0.238D-02 0.487D-02 0.765D-02 0.206D-01-0.114D-02
 Coeff:     -0.552D-01-0.644D-02 0.903D-01 0.299D-01-0.350D+00-0.513D+00
 Coeff:      0.303D+00 0.147D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.00D-06 MaxDP=8.36D-04 DE=-6.47D-08 OVMax= 2.23D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  9.37D-01  9.68D-01  8.81D-01  7.14D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.99D+00
                    CP:  1.78D+00  1.96D+00  3.00D+00  2.50D+00
 E= -2747.57928155839     Delta-E=       -0.000000064242 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57928155839     IErMin=15 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-05-0.890D-03 0.895D-03 0.244D-02 0.508D-02 0.106D-01
 Coeff-Com: -0.202D-01-0.128D-01 0.651D-02 0.743D-01 0.910D-01-0.341D+00
 Coeff-Com: -0.931D+00 0.913D+00 0.120D+01
 Coeff:      0.620D-05-0.890D-03 0.895D-03 0.244D-02 0.508D-02 0.106D-01
 Coeff:     -0.202D-01-0.128D-01 0.651D-02 0.743D-01 0.910D-01-0.341D+00
 Coeff:     -0.931D+00 0.913D+00 0.120D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.71D-06 MaxDP=8.71D-04 DE=-6.42D-08 OVMax= 2.47D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  9.37D-01  9.67D-01  8.81D-01  7.13D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  2.05D+00
                    CP:  1.83D+00  2.25D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2747.57928159827     Delta-E=       -0.000000039882 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57928159827     IErMin=16 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 9.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.911D-03-0.194D-02-0.285D-02-0.847D-02 0.152D-02
 Coeff-Com:  0.208D-01 0.174D-02-0.385D-01 0.424D-02 0.187D+00 0.151D+00
 Coeff-Com: -0.390D+00-0.454D+00 0.321D+00 0.121D+01
 Coeff:     -0.101D-05 0.911D-03-0.194D-02-0.285D-02-0.847D-02 0.152D-02
 Coeff:      0.208D-01 0.174D-02-0.385D-01 0.424D-02 0.187D+00 0.151D+00
 Coeff:     -0.390D+00-0.454D+00 0.321D+00 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.41D-06 MaxDP=4.83D-04 DE=-3.99D-08 OVMax= 1.44D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  9.37D-01  9.67D-01  8.81D-01  7.12D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  2.07D+00
                    CP:  1.87D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -2747.57928160762     Delta-E=       -0.000000009347 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57928160762     IErMin=17 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 2.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.364D-03-0.599D-03-0.118D-02-0.247D-02-0.186D-02
 Coeff-Com:  0.829D-02 0.257D-02-0.884D-02-0.143D-01 0.177D-01 0.105D+00
 Coeff-Com:  0.117D+00-0.287D+00-0.193D+00 0.244D+00 0.101D+01
 Coeff:     -0.135D-05 0.364D-03-0.599D-03-0.118D-02-0.247D-02-0.186D-02
 Coeff:      0.829D-02 0.257D-02-0.884D-02-0.143D-01 0.177D-01 0.105D+00
 Coeff:      0.117D+00-0.287D+00-0.193D+00 0.244D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.54D-04 DE=-9.35D-09 OVMax= 3.89D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  9.37D-01  9.67D-01  8.81D-01  7.12D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  2.08D+00
                    CP:  1.88D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.35D+00
 E= -2747.57928160848     Delta-E=       -0.000000000861 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57928160848     IErMin=18 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-11 BMatP= 4.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-07-0.966D-04 0.234D-03 0.253D-03 0.116D-02-0.615D-03
 Coeff-Com: -0.210D-02 0.288D-04 0.573D-02-0.509D-02-0.362D-01-0.522D-02
 Coeff-Com:  0.121D+00 0.275D-01-0.129D+00-0.219D+00 0.267D+00 0.974D+00
 Coeff:     -0.587D-07-0.966D-04 0.234D-03 0.253D-03 0.116D-02-0.615D-03
 Coeff:     -0.210D-02 0.288D-04 0.573D-02-0.509D-02-0.362D-01-0.522D-02
 Coeff:      0.121D+00 0.275D-01-0.129D+00-0.219D+00 0.267D+00 0.974D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.55D-07 MaxDP=5.50D-05 DE=-8.61D-10 OVMax= 1.24D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.66D-08    CP:  9.37D-01  9.67D-01  8.81D-01  7.12D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  2.09D+00
                    CP:  1.88D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.44D+00  1.37D+00
 E= -2747.57928160858     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 8.04D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57928160858     IErMin=19 ErrMin= 8.04D-08
 ErrMax= 8.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 9.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-06-0.615D-04 0.110D-03 0.227D-03 0.373D-03 0.247D-03
 Coeff-Com: -0.143D-02-0.345D-03 0.192D-02 0.180D-02-0.541D-02-0.180D-01
 Coeff-Com: -0.974D-02 0.488D-01 0.234D-01-0.587D-01-0.148D+00 0.861D-01
 Coeff-Com:  0.108D+01
 Coeff:      0.178D-06-0.615D-04 0.110D-03 0.227D-03 0.373D-03 0.247D-03
 Coeff:     -0.143D-02-0.345D-03 0.192D-02 0.180D-02-0.541D-02-0.180D-01
 Coeff:     -0.974D-02 0.488D-01 0.234D-01-0.587D-01-0.148D+00 0.861D-01
 Coeff:      0.108D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.41D-05 DE=-9.46D-11 OVMax= 3.43D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.52D-08    CP:  9.37D-01  9.67D-01  8.81D-01  7.12D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  2.09D+00
                    CP:  1.89D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.45D+00  1.35D+00  1.31D+00
 E= -2747.57928160853     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 4.46D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57928160858     IErMin=20 ErrMin= 4.46D-08
 ErrMax= 4.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 1.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-07 0.126D-04-0.332D-04-0.759D-05-0.244D-03 0.173D-03
 Coeff-Com:  0.229D-03-0.420D-06-0.104D-02 0.180D-02 0.864D-02-0.299D-02
 Coeff-Com: -0.363D-01 0.470D-02 0.430D-01 0.450D-01-0.119D+00-0.248D+00
 Coeff-Com:  0.324D+00 0.980D+00
 Coeff:      0.288D-07 0.126D-04-0.332D-04-0.759D-05-0.244D-03 0.173D-03
 Coeff:      0.229D-03-0.420D-06-0.104D-02 0.180D-02 0.864D-02-0.299D-02
 Coeff:     -0.363D-01 0.470D-02 0.430D-01 0.450D-01-0.119D+00-0.248D+00
 Coeff:      0.324D+00 0.980D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.73D-08 MaxDP=1.11D-05 DE= 4.37D-11 OVMax= 2.06D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57928160899     Delta-E=       -0.000000000459 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57928160899     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 5.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04-0.378D-04-0.728D-04-0.108D-03 0.115D-04 0.384D-03
 Coeff-Com:  0.483D-04-0.759D-03-0.176D-03 0.288D-02 0.484D-02-0.251D-02
 Coeff-Com: -0.134D-01-0.108D-02 0.232D-01 0.281D-01-0.568D-01-0.289D+00
 Coeff-Com:  0.142D+00 0.116D+01
 Coeff:      0.173D-04-0.378D-04-0.728D-04-0.108D-03 0.115D-04 0.384D-03
 Coeff:      0.483D-04-0.759D-03-0.176D-03 0.288D-02 0.484D-02-0.251D-02
 Coeff:     -0.134D-01-0.108D-02 0.232D-01 0.281D-01-0.568D-01-0.289D+00
 Coeff:      0.142D+00 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.56D-05 DE=-4.59D-10 OVMax= 1.23D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.48D-08    CP:  1.00D+00
 E= -2747.57928160893     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 1.96D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57928160899     IErMin=20 ErrMin= 1.96D-08
 ErrMax= 1.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-05-0.351D-05 0.235D-04-0.401D-04 0.499D-05 0.160D-04
 Coeff-Com:  0.156D-03-0.383D-03-0.148D-02 0.882D-03 0.665D-02-0.149D-02
 Coeff-Com: -0.820D-02-0.798D-02 0.236D-01 0.470D-01-0.669D-01-0.184D+00
 Coeff-Com:  0.141D-02 0.119D+01
 Coeff:      0.278D-05-0.351D-05 0.235D-04-0.401D-04 0.499D-05 0.160D-04
 Coeff:      0.156D-03-0.383D-03-0.148D-02 0.882D-03 0.665D-02-0.149D-02
 Coeff:     -0.820D-02-0.798D-02 0.236D-01 0.470D-01-0.669D-01-0.184D+00
 Coeff:      0.141D-02 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.39D-06 DE= 5.82D-11 OVMax= 4.64D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.02D+00
 E= -2747.57928160890     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.57D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57928160899     IErMin=20 ErrMin= 1.57D-08
 ErrMax= 1.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 3.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-05-0.104D-04 0.527D-05-0.430D-05-0.201D-05 0.457D-04
 Coeff-Com:  0.245D-04-0.196D-03-0.658D-03-0.131D-03 0.200D-02 0.645D-03
 Coeff-Com: -0.340D-02-0.574D-02 0.903D-02 0.552D-01-0.224D-01-0.231D+00
 Coeff-Com: -0.914D-02 0.121D+01
 Coeff:      0.313D-05-0.104D-04 0.527D-05-0.430D-05-0.201D-05 0.457D-04
 Coeff:      0.245D-04-0.196D-03-0.658D-03-0.131D-03 0.200D-02 0.645D-03
 Coeff:     -0.340D-02-0.574D-02 0.903D-02 0.552D-01-0.224D-01-0.231D+00
 Coeff:     -0.914D-02 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.83D-09 MaxDP=1.22D-06 DE= 3.46D-11 OVMax= 4.14D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.78D-09    CP:  1.00D+00  9.78D-01  1.34D+00
 E= -2747.57928160895     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57928160899     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-06 0.720D-05-0.816D-05-0.256D-05-0.542D-04 0.139D-03
 Coeff-Com:  0.558D-03-0.183D-03-0.247D-02-0.374D-04 0.315D-02 0.447D-02
 Coeff-Com: -0.830D-02-0.237D-01 0.718D-02 0.103D+00 0.854D-01-0.638D+00
 Coeff-Com: -0.390D+00 0.186D+01
 Coeff:     -0.381D-06 0.720D-05-0.816D-05-0.256D-05-0.542D-04 0.139D-03
 Coeff:      0.558D-03-0.183D-03-0.247D-02-0.374D-04 0.315D-02 0.447D-02
 Coeff:     -0.830D-02-0.237D-01 0.718D-02 0.103D+00 0.854D-01-0.638D+00
 Coeff:     -0.390D+00 0.186D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.55D-09 MaxDP=8.91D-07 DE=-5.28D-11 OVMax= 6.46D-07

 Error on total polarization charges =  0.01473
 SCF Done:  E(UBHandHLYP) =  -2747.57928161     A.U. after   24 cycles
            NFock= 24  Conv=0.95D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739324992220D+03 PE=-9.682477347409D+03 EE= 2.607855327412D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 09:55:48 2021, MaxMem=  4294967296 cpu:      4164.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13458712D+03


 **** Warning!!: The largest beta MO coefficient is  0.13601568D+03

 Leave Link  801 at Thu Jul 15 09:55:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 09:55:50 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 09:55:50 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 10:01:00 2021, MaxMem=  4294967296 cpu:      4616.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.42D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.54D+00 5.13D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-03 5.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-05 4.81D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-07 4.12D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-09 4.01D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-13 3.01D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.85D-15 3.94D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-14 1.67D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.17D-16 1.45D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 10:22:00 2021, MaxMem=  4294967296 cpu:     18910.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 15 10:22:15 2021, MaxMem=  4294967296 cpu:       216.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 10:22:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 10:26:12 2021, MaxMem=  4294967296 cpu:      3551.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.43952120D-01 5.71778283D+00-4.96001191D+00
 Polarizability= 1.68889312D+02-1.57648309D+00 1.57560575D+02
                -4.29003484D+00-4.55898592D+00 1.35886816D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001271508    0.001086555    0.000012910
      2        6           0.003190382   -0.000572710    0.004703905
      3        1          -0.000319146   -0.000016949    0.000027764
      4        1           0.000323933   -0.000248646   -0.000281698
      5        1           0.000010959   -0.000160755   -0.000099264
      6        6          -0.001642034    0.001854007    0.000832395
      7        8           0.004289689   -0.005373369   -0.002889094
      8        8          -0.000749827    0.000400848   -0.001005375
      9        1           0.000078742   -0.000603221   -0.000216347
     10        7           0.004044911    0.004173746    0.029590011
     11        1          -0.001118930    0.001054338   -0.000100141
     12        1          -0.000009502    0.000014870    0.002734760
     13        1           0.000840701    0.000497983    0.003772455
     14        1          -0.000474496    0.000232234   -0.000396088
     15        6          -0.001052613    0.000545201   -0.000822076
     16        1           0.000034677    0.000073286    0.000253322
     17        1           0.000441653    0.000200712   -0.000242217
     18        6           0.000597241   -0.000466561    0.000183049
     19        1          -0.000672147   -0.000041774   -0.000462151
     20        8           0.000188070   -0.000007916   -0.000609545
     21        6          -0.000251425   -0.000852172    0.000413010
     22        7          -0.001934253    0.003236398   -0.001024474
     23        1          -0.000209225    0.000296396   -0.000908780
     24        8           0.000551148    0.001110430   -0.000513347
     25        1          -0.000033390   -0.000295273    0.000482380
     26        1           0.000033746    0.000517538    0.000015789
     27       29          -0.005140219   -0.006537903   -0.031750947
     28       17           0.000252863   -0.000117295   -0.001700207
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.031750947 RMS     0.005046448
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 10:26:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.147413956 RMS     0.017904415
 Search for a local minimum.
 Step number  30 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17904D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0
 ITU=  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.95332.
 Iteration  1 RMS(Cart)=  0.07892856 RMS(Int)=  0.00115433
 Iteration  2 RMS(Cart)=  0.00229150 RMS(Int)=  0.00000098
 Iteration  3 RMS(Cart)=  0.00000273 RMS(Int)=  0.00000042
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000042
 ITry= 1 IFail=0 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88970  -0.00046  -0.00164   0.00000  -0.00164   2.88806
    R2        2.04906  -0.00027  -0.00039   0.00000  -0.00039   2.04868
    R3        2.05086  -0.00044  -0.00159   0.00000  -0.00159   2.04927
    R4        2.05154  -0.00001  -0.00034   0.00000  -0.00034   2.05120
    R5        2.85064   0.02834   0.00635   0.00000   0.00635   2.85699
    R6        2.78491  -0.01620  -0.00613   0.00000  -0.00613   2.77879
    R7        2.05415  -0.00037  -0.00072   0.00000  -0.00072   2.05343
    R8        2.30148   0.03852   0.00323   0.00000   0.00323   2.30471
    R9        2.45866  -0.00068   0.00182   0.00000   0.00182   2.46048
   R10        3.79393   0.01030   0.00152   0.00000   0.00152   3.79544
   R11        1.81541  -0.00023  -0.00026   0.00000  -0.00026   1.81515
   R12        1.91172   0.00108  -0.00098   0.00000  -0.00098   1.91074
   R13        1.90567   0.00137   0.00223   0.00000   0.00223   1.90791
   R14        2.05840  -0.00036  -0.00187   0.00000  -0.00187   2.05652
   R15        2.88378  -0.00125  -0.00529   0.00000  -0.00529   2.87849
   R16        3.87235   0.00021   0.00032   0.00000   0.00032   3.87267
   R17        2.87574  -0.00005   0.00040   0.00000   0.00040   2.87614
   R18        2.78049   0.00011  -0.00101   0.00000  -0.00101   2.77948
   R19        2.04898   0.00008   0.00033   0.00000   0.00033   2.04931
   R20        2.05159   0.00036   0.00105   0.00000   0.00105   2.05264
   R21        2.05313  -0.00035  -0.00122   0.00000  -0.00122   2.05190
   R22        1.91181   0.00065   0.00175   0.00000   0.00175   1.91356
   R23        3.04721  -0.00018  -0.00060   0.00000  -0.00060   3.04661
   R24        2.28788   0.00052   0.00022   0.00000   0.00022   2.28810
   R25        4.24628   0.00110   0.00063   0.00000   0.00063   4.24692
   R26        2.47602   0.00171   0.00333   0.00000   0.00333   2.47935
   R27        1.91031  -0.00026  -0.00112   0.00000  -0.00112   1.90919
   R28        3.84568   0.00539   0.00384   0.00000   0.00384   3.84952
   R29        1.81149   0.00044   0.00081   0.00000   0.00081   1.81230
   R30        4.33207   0.00117  -0.00752   0.00000  -0.00752   4.32455
    A1        1.93845  -0.00023   0.00447   0.00000   0.00447   1.94292
    A2        1.90390   0.00025  -0.00104   0.00000  -0.00104   1.90286
    A3        1.93935  -0.00015  -0.00372   0.00000  -0.00372   1.93563
    A4        1.88303  -0.00006  -0.00150   0.00000  -0.00150   1.88153
    A5        1.89568   0.00016   0.00079   0.00000   0.00079   1.89647
    A6        1.90227   0.00004   0.00101   0.00000   0.00101   1.90329
    A7        1.92351  -0.01566  -0.00125   0.00000  -0.00125   1.92225
    A8        1.94515  -0.01080  -0.00856   0.00000  -0.00856   1.93659
    A9        1.90629   0.00922   0.00421   0.00000   0.00421   1.91050
   A10        1.85980   0.03689   0.01130   0.00000   0.01130   1.87110
   A11        1.89501  -0.00759  -0.00261   0.00000  -0.00261   1.89239
   A12        1.93317  -0.01199  -0.00294   0.00000  -0.00294   1.93023
   A13        2.08991   0.11603   0.02954   0.00000   0.02955   2.11945
   A14        2.09939  -0.05594  -0.00884   0.00000  -0.00884   2.09055
   A15        2.09356  -0.06014  -0.02079   0.00000  -0.02079   2.07277
   A16        1.98984   0.14741   0.04642   0.00000   0.04642   2.03626
   A17        1.98378   0.00094   0.00465   0.00000   0.00465   1.98843
   A18        1.92246  -0.00247   0.00030   0.00000   0.00030   1.92276
   A19        1.91943  -0.00455  -0.00692   0.00000  -0.00692   1.91252
   A20        1.84179   0.00078   0.00088   0.00000   0.00088   1.84268
   A21        1.90186  -0.00016  -0.00071   0.00000  -0.00071   1.90115
   A22        2.32323  -0.00002   0.00003   0.00000   0.00003   2.32325
   A23        1.82492   0.00033   0.00179   0.00000   0.00179   1.82672
   A24        1.87749  -0.00011  -0.00125   0.00000  -0.00125   1.87624
   A25        1.58330   0.00019   0.00302   0.00000   0.00302   1.58632
   A26        2.00398  -0.00053  -0.00108   0.00000  -0.00108   2.00289
   A27        1.96641   0.00052   0.00226   0.00000   0.00226   1.96867
   A28        1.82610  -0.00001  -0.00334   0.00000  -0.00334   1.82275
   A29        1.88022  -0.00005  -0.00108   0.00000  -0.00108   1.87913
   A30        1.90316  -0.00009   0.00064   0.00000   0.00064   1.90379
   A31        1.95091  -0.00005  -0.00328   0.00000  -0.00328   1.94763
   A32        1.95172  -0.00043  -0.00234   0.00000  -0.00234   1.94938
   A33        1.85904   0.00016   0.00111   0.00000   0.00111   1.86015
   A34        1.89266   0.00022   0.00107   0.00000   0.00107   1.89373
   A35        1.90320   0.00023   0.00308   0.00000   0.00308   1.90628
   A36        1.16233  -0.00014  -0.00112   0.00000  -0.00112   1.16122
   A37        1.96002   0.00089   0.00110   0.00000   0.00110   1.96112
   A38        2.12613   0.00023  -0.00107   0.00000  -0.00107   2.12506
   A39        2.07497  -0.00059   0.00007   0.00000   0.00007   2.07504
   A40        2.08110   0.00038   0.00108   0.00000   0.00108   2.08218
   A41        1.90917  -0.00016  -0.00110   0.00000  -0.00110   1.90807
   A42        2.00791  -0.00013  -0.00074   0.00000  -0.00074   2.00717
   A43        1.79323   0.00049   0.00260   0.00000   0.00260   1.79583
   A44        1.98002   0.00049   0.00045   0.00000   0.00045   1.98047
   A45        1.98311   0.00040   0.00225   0.00000   0.00225   1.98536
   A46        1.64681  -0.00148  -0.00955   0.00000  -0.00955   1.63726
   A47        1.63833  -0.00210  -0.00648   0.00000  -0.00648   1.63186
   A48        1.34216  -0.00108  -0.00187   0.00000  -0.00187   1.34029
   A49        1.84269  -0.00142   0.00174   0.00000   0.00174   1.84443
   A50        1.62265  -0.00130  -0.00114   0.00000  -0.00114   1.62151
   A51        2.98897  -0.00256  -0.01142   0.00000  -0.01142   2.97755
   A52        3.22359  -0.00412  -0.01148   0.00000  -0.01148   3.21211
    D1       -1.02426   0.01401   0.00295   0.00000   0.00295  -1.02132
    D2       -3.08538  -0.01506  -0.00493   0.00000  -0.00493  -3.09031
    D3        1.05616   0.00092   0.00158   0.00000   0.00158   1.05774
    D4       -3.09753   0.01407   0.00273   0.00000   0.00273  -3.09480
    D5        1.12454  -0.01500  -0.00514   0.00000  -0.00514   1.11940
    D6       -1.01711   0.00098   0.00137   0.00000   0.00137  -1.01574
    D7        1.08805   0.01395   0.00446   0.00000   0.00446   1.09251
    D8       -0.97307  -0.01512  -0.00341   0.00000  -0.00341  -0.97649
    D9       -3.11472   0.00087   0.00309   0.00000   0.00309  -3.11163
   D10       -1.85468   0.00584   0.00764   0.00000   0.00764  -1.84704
   D11        1.25980   0.00286   0.00361   0.00000   0.00361   1.26341
   D12        0.25825   0.00635   0.00346   0.00000   0.00346   0.26171
   D13       -2.91046   0.00337  -0.00057   0.00000  -0.00057  -2.91103
   D14        2.34123   0.00856   0.00485   0.00000   0.00485   2.34608
   D15       -0.82748   0.00558   0.00082   0.00000   0.00082  -0.82666
   D16       -2.50966   0.00206   0.00611   0.00000   0.00611  -2.50355
   D17       -0.48687  -0.00109   0.00333   0.00000   0.00333  -0.48354
   D18        1.67448   0.00414   0.00551   0.00000   0.00551   1.67999
   D19       -2.58591   0.00099   0.00273   0.00000   0.00272  -2.58319
   D20       -0.38351  -0.00198   0.00359   0.00000   0.00359  -0.37992
   D21        1.63928  -0.00512   0.00081   0.00000   0.00081   1.64009
   D22       -0.02624   0.00693  -0.00153   0.00000  -0.00153  -0.02777
   D23       -3.14081   0.00985   0.00229   0.00000   0.00229  -3.13852
   D24        0.06233   0.00036   0.00047   0.00000   0.00047   0.06280
   D25       -3.10643   0.00012  -0.00267   0.00000  -0.00268  -3.10911
   D26        1.75788  -0.00068  -0.02042   0.00000  -0.02042   1.73746
   D27       -2.67582  -0.00246  -0.02010   0.00000  -0.02010  -2.69592
   D28       -1.20756   0.00005  -0.00391   0.00000  -0.00391  -1.21148
   D29        0.84321   0.00016  -0.00411   0.00000  -0.00411   0.83910
   D30        2.98271   0.00011  -0.00419   0.00000  -0.00419   2.97851
   D31        1.17719   0.00007  -0.00260   0.00000  -0.00260   1.17459
   D32       -3.05523   0.00018  -0.00280   0.00000  -0.00280  -3.05802
   D33       -0.91572   0.00013  -0.00288   0.00000  -0.00288  -0.91861
   D34        3.03599   0.00007  -0.00502   0.00000  -0.00502   3.03098
   D35       -1.19643   0.00018  -0.00521   0.00000  -0.00521  -1.20164
   D36        0.94308   0.00013  -0.00530   0.00000  -0.00530   0.93778
   D37        0.87476   0.00013  -0.00454   0.00000  -0.00454   0.87022
   D38        2.92553   0.00024  -0.00473   0.00000  -0.00473   2.92080
   D39       -1.21815   0.00019  -0.00482   0.00000  -0.00482  -1.22297
   D40        0.15699  -0.00033   0.00638   0.00000   0.00638   0.16336
   D41       -1.88842  -0.00030   0.00420   0.00000   0.00420  -1.88422
   D42        2.37158   0.00020   0.00491   0.00000   0.00491   2.37649
   D43        1.64213   0.00051  -0.00533   0.00000  -0.00533   1.63679
   D44       -1.45147   0.00018  -0.00733   0.00000  -0.00733  -1.45880
   D45       -2.55802   0.00024  -0.00560   0.00000  -0.00560  -2.56362
   D46        0.63157  -0.00009  -0.00760   0.00000  -0.00760   0.62397
   D47       -0.85187   0.00029  -0.00416   0.00000  -0.00416  -0.85604
   D48        2.33772  -0.00004  -0.00616   0.00000  -0.00616   2.33156
   D49       -0.35169   0.00050  -0.00428   0.00000  -0.00428  -0.35597
   D50        2.83790   0.00017  -0.00628   0.00000  -0.00628   2.83162
   D51        0.77435   0.00032   0.00591   0.00000   0.00591   0.78026
   D52       -1.47804  -0.00010   0.00689   0.00000   0.00689  -1.47116
   D53       -1.32208   0.00028   0.00626   0.00000   0.00626  -1.31582
   D54        2.70872  -0.00015   0.00723   0.00000   0.00723   2.71595
   D55        2.73288   0.00063   0.00687   0.00000   0.00687   2.73975
   D56        0.48049   0.00020   0.00785   0.00000   0.00785   0.48834
   D57        0.06592  -0.00112  -0.00097   0.00000  -0.00097   0.06496
   D58       -3.12384  -0.00082   0.00101   0.00000   0.00101  -3.12282
   D59       -2.89448  -0.00326  -0.00744   0.00000  -0.00744  -2.90192
   D60        0.16512   0.00086   0.00404   0.00000   0.00404   0.16916
   D61        1.72628  -0.00050   0.00189   0.00000   0.00189   1.72817
   D62       -0.07781   0.00034  -0.00191   0.00000  -0.00192  -0.07972
   D63        3.11053   0.00002  -0.00381   0.00000  -0.00380   3.10672
   D64       -0.36083  -0.00051  -0.00652   0.00000  -0.00652  -0.36736
   D65       -2.19882   0.00065  -0.00859   0.00000  -0.00860  -2.20741
   D66        1.72187  -0.00059  -0.00527   0.00000  -0.00527   1.71660
   D67       -0.11612   0.00056  -0.00734   0.00000  -0.00734  -0.12345
   D68       -2.57768  -0.00060  -0.00470   0.00000  -0.00470  -2.58238
   D69        1.86752   0.00055  -0.00677   0.00000  -0.00677   1.86075
         Item               Value     Threshold  Converged?
 Maximum Force            0.147414     0.000450     NO 
 RMS     Force            0.017904     0.000300     NO 
 Maximum Displacement     0.379642     0.001800     NO 
 RMS     Displacement     0.080272     0.001200     NO 
 Predicted change in Energy=-2.947470D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 10:26:16 2021, MaxMem=  4294967296 cpu:        54.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.972397    2.055164    1.524108
      2          6           0       -4.033987    0.972351    1.333784
      3          1           0       -2.022675    1.627536    1.824879
      4          1           0       -3.294336    2.731997    2.307839
      5          1           0       -2.825098    2.618394    0.607989
      6          6           0       -3.580137   -0.023951    0.291139
      7          8           0       -4.063930   -0.038032   -0.828313
      8          8           0       -2.628976   -0.867166    0.573212
      9          1           0       -2.318561   -0.815011    1.480710
     10          7           0       -5.298615    1.553296    0.858913
     11          1           0       -4.184341    0.443935    2.271297
     12          1           0       -6.082650    1.068153    1.273991
     13          1           0       -5.372222    2.508894    1.176323
     14          1           0       -5.831837    4.604155   -0.861369
     15          6           0       -6.030395    4.153401   -1.831789
     16          1           0       -7.841064    5.211581   -2.253579
     17          1           0       -6.416013    6.126813   -2.653182
     18          6           0       -6.844197    5.128744   -2.672419
     19          1           0       -7.215426    2.594363   -2.435820
     20          8           0       -4.150506    2.732394   -2.243010
     21          6           0       -4.654329    3.823270   -2.392059
     22          7           0       -6.732114    2.882799   -1.594038
     23          1           0       -7.452698    3.023612   -0.900037
     24          8           0       -3.978305    4.764006   -3.008006
     25          1           0       -6.929780    4.796263   -3.702534
     26          1           0       -4.463250    5.585224   -3.108829
     27         29           0       -5.522642    1.292504   -1.196758
     28         17           0       -6.459466    0.018223   -2.850722
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528294   0.000000
     3  H    1.084112   2.171594   0.000000
     4  H    1.084427   2.142947   1.752200   0.000000
     5  H    1.085449   2.167406   1.762527   1.767082   0.000000
     6  C    2.492445   1.511856   2.739609   3.426954   2.766310
     7  O    3.332686   2.386720   3.739019   4.254502   3.264088
     8  O    3.092273   2.436463   2.856188   4.050384   3.491247
     9  H    2.944026   2.481721   2.484358   3.770615   3.578616
    10  N    2.470961   1.470470   3.416194   2.739681   2.704752
    11  H    2.150153   1.086628   2.504596   2.455335   3.056535
    12  H    3.272678   2.051773   4.135188   3.407625   3.668576
    13  H    2.466980   2.043681   3.523760   2.376492   2.612056
    14  H    4.512677   4.608791   5.530452   4.470768   3.891367
    15  C    5.001599   4.911779   5.984399   5.161679   4.310764
    16  H    6.923713   6.733058   7.958193   6.901276   6.330332
    17  H    6.773963   6.938186   7.719970   6.773580   5.986561
    18  C    6.484486   6.420478   7.465334   6.568780   5.763340
    19  H    5.828813   5.192532   6.786234   6.155988   5.342315
    20  O    4.004717   3.988080   4.721874   4.630687   3.146093
    21  C    4.614266   4.732279   5.434097   5.012933   3.714579
    22  N    4.954118   4.416088   5.953443   5.202470   4.492616
    23  H    5.185313   4.570034   6.233726   5.259989   4.883956
    24  O    5.374917   5.764623   6.084300   5.731935   4.359926
    25  H    7.105793   6.955028   8.041940   7.321354   6.338149
    26  H    6.012326   6.418697   6.779467   6.232781   5.029946
    27  Cu   3.806378   2.953342   4.635979   4.395417   3.505972
    28  Cl   5.953816   4.929848   6.643512   6.632750   5.650859
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219600   0.000000
     8  O    1.302031   2.170444   0.000000
     9  H    1.905893   2.996931   0.960537   0.000000
    10  N    2.400676   2.627453   3.614863   3.856972   0.000000
    11  H    2.122500   3.139167   2.649837   2.385604   2.113556
    12  H    2.901941   3.117461   4.020500   4.213954   1.011120
    13  H    3.226519   3.495287   4.391688   4.523919   1.009621
    14  H    5.274258   4.967544   6.500131   6.869920   3.542801
    15  C    5.287803   4.737305   6.523785   7.031036   3.812601
    16  H    7.214006   6.622429   8.491630   8.986810   5.434584
    17  H    7.385332   6.846004   8.582949   9.059089   5.873709
    18  C    6.781373   6.150300   8.015806   8.547402   5.257657
    19  H    5.244731   4.409707   6.486292   7.137390   3.951361
    20  O    3.787436   3.111933   4.816949   5.459505   3.511461
    21  C    4.811918   4.207556   5.907206   6.478256   4.017052
    22  N    4.683807   4.029491   5.966150   6.527428   3.136792
    23  H    5.069840   4.567556   6.370001   6.838300   3.145761
    24  O    5.828158   5.274274   6.808517   7.350425   5.196628
    25  H    7.099577   6.312262   8.297792   8.922766   5.829608
    26  H    6.618347   6.081219   7.652145   8.162510   5.718152
    27  Cu   2.778528   2.008462   4.021228   4.677242   2.084223
    28  Cl   4.261879   3.135586   5.213434   6.050015   4.179165
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.233349   0.000000
    13  H    2.621848   1.609341   0.000000
    14  H    5.462167   4.138354   2.958640   0.000000
    15  C    5.831241   4.378054   3.490893   1.088265   0.000000
    16  H    7.521740   5.718720   5.016366   2.518771   2.139200
    17  H    7.843849   6.412789   5.370656   2.422879   2.172037
    18  C    7.311812   5.713362   4.882943   2.140086   1.523229
    19  H    5.997397   4.168357   4.056142   2.903873   2.049329
    20  O    5.061340   4.344212   3.637909   2.870417   2.392142
    21  C    5.778208   4.803196   3.869923   2.083103   1.521987
    22  N    5.232592   3.455479   3.108699   2.076142   1.470838
    23  H    5.233952   3.229125   2.984055   2.264244   2.041453
    24  O    6.824698   6.035155   4.953498   2.840631   2.442826
    25  H    7.884596   6.275527   5.609036   3.051983   2.172982
    26  H    7.446905   6.498884   5.352809   2.808310   2.477275
    27  Cu   3.812942   2.543333   2.670907   3.342921   2.974190
    28  Cl   5.620722   4.272892   4.858254   5.038077   4.280423
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740144   0.000000
    18  C    1.084451   1.086211   0.000000
    19  H    2.697121   3.628292   2.572328   0.000000
    20  O    4.445975   4.101566   3.630820   3.074079   0.000000
    21  C    3.478773   2.911705   2.564836   2.841011   1.210811
    22  N    2.662328   3.427146   2.493940   1.012612   2.666174
    23  H    2.601943   3.711885   2.818366   1.612198   3.576710
    24  O    3.961110   2.815238   2.908434   3.938743   2.177686
    25  H    1.761363   1.770722   1.085820   2.556270   3.756877
    26  H    3.504382   2.077070   2.463278   4.119789   2.997681
    27  Cu   4.674518   5.127361   4.317501   2.468933   2.247373
    28  Cl   5.407065   6.111937   5.128082   2.716637   3.614877
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.416301   0.000000
    23  H    3.270543   1.010301   0.000000
    24  O    1.312015   3.622390   4.420850   0.000000
    25  H    2.800310   2.854150   3.357041   3.032262   0.000000
    26  H    1.911740   3.839979   4.514135   0.959029   2.656824
    27  Cu   2.930442   2.037079   2.609578   4.209148   4.531587
    28  Cl   4.236423   3.139966   3.718070   5.357551   4.876109
                   26         27         28
    26  H    0.000000
    27  Cu   4.817237   0.000000
    28  Cl   5.919712   2.288456   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.243969    2.483390   -0.290429
      2          6           0       -2.446682    1.061521   -0.812806
      3          1           0       -3.113301    2.829971    0.256785
      4          1           0       -2.093844    3.151029   -1.131680
      5          1           0       -1.378636    2.536337    0.362713
      6          6           0       -2.723969    0.119342    0.336593
      7          8           0       -1.880272   -0.667816    0.731540
      8          8           0       -3.873102    0.164643    0.947105
      9          1           0       -4.494548    0.787664    0.562034
     10          7           0       -1.237741    0.573764   -1.493126
     11          1           0       -3.298901    1.041409   -1.486660
     12          1           0       -1.491486    0.002708   -2.288030
     13          1           0       -0.724903    1.355734   -1.873723
     14          1           0        2.115883    1.646058   -1.099641
     15          6           0        2.449142    0.772521   -0.542693
     16          1           0        4.187780    0.353371   -1.716416
     17          1           0        4.465670    1.579034   -0.512826
     18          6           0        3.958582    0.635847   -0.694796
     19          1           0        2.206382   -1.243104   -0.822107
     20          8           0        0.913551    0.587381    1.282143
     21          6           0        1.971716    1.018380    0.881407
     22          7           0        1.716107   -0.390930   -1.064620
     23          1           0        1.710416   -0.357031   -2.074335
     24          8           0        2.705463    1.760253    1.676785
     25          1           0        4.362098   -0.121204   -0.029173
     26          1           0        3.539449    2.033302    1.289942
     27         29           0       -0.129220   -0.681240   -0.252105
     28         17           0        0.334865   -2.848286    0.318478
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6891313      0.3726760      0.2996109
 Leave Link  202 at Thu Jul 15 10:26:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.0342475423 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2197
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       7.01%
 GePol: Cavity surface area                          =    294.348 Ang**2
 GePol: Cavity volume                                =    305.894 Ang**3
 Leave Link  301 at Thu Jul 15 10:26:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.17D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 10:26:18 2021, MaxMem=  4294967296 cpu:        28.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 10:26:19 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000276    0.000132    0.000531 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999919   -0.005837   -0.002645   -0.010989 Ang=  -1.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.67D-02
 Max alpha theta=  2.537 degrees.
 Max  beta theta=  6.668 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 15 10:26:39 2021, MaxMem=  4294967296 cpu:       294.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14480427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2176.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.14D-15 for   1191    653.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2176.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.87D-13 for   1854   1603.
 E= -2747.58516596474    
 DIIS: error= 9.24D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58516596474     IErMin= 1 ErrMin= 9.24D-05
 ErrMax= 9.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.468 Goal=   None    Shift=    0.000
 Gap=   102.461 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=2.22D-02              OVMax= 2.64D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  1.00D+00
 E= -2747.58516681320     Delta-E=       -0.000000848459 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58516681320     IErMin= 2 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02 0.999D+00
 Coeff:      0.144D-02 0.999D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=2.09D-03 DE=-8.48D-07 OVMax= 8.73D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.00D+00  1.02D+00
 E= -2747.58516682432     Delta-E=       -0.000000011121 Rises=F Damp=F
 DIIS: error= 6.84D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58516682432     IErMin= 2 ErrMin= 5.13D-06
 ErrMax= 6.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-02 0.579D+00 0.425D+00
 Coeff:     -0.392D-02 0.579D+00 0.425D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.68D-06 MaxDP=1.18D-03 DE=-1.11D-08 OVMax= 3.29D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.00D+00  1.08D+00  5.23D-01
 E= -2747.58516684901     Delta-E=       -0.000000024683 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58516684901     IErMin= 4 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-02 0.128D+00 0.135D+00 0.739D+00
 Coeff:     -0.165D-02 0.128D+00 0.135D+00 0.739D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=2.93D-04 DE=-2.47D-08 OVMax= 1.77D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.75D-07    CP:  1.00D+00  1.08D+00  6.01D-01  9.72D-01
 E= -2747.58516685085     Delta-E=       -0.000000001844 Rises=F Damp=F
 DIIS: error= 7.71D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58516685085     IErMin= 5 ErrMin= 7.71D-07
 ErrMax= 7.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 5.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-03-0.698D-01-0.526D-01 0.320D+00 0.802D+00
 Coeff:      0.189D-03-0.698D-01-0.526D-01 0.320D+00 0.802D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.45D-04 DE=-1.84D-09 OVMax= 2.01D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.08D+00  5.82D-01  1.16D+00  1.11D+00
 E= -2747.58516685204     Delta-E=       -0.000000001188 Rises=F Damp=F
 DIIS: error= 6.56D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58516685204     IErMin= 6 ErrMin= 6.56D-07
 ErrMax= 6.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 2.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-03-0.262D-01-0.324D-01 0.243D-02 0.133D+00 0.923D+00
 Coeff:      0.202D-03-0.262D-01-0.324D-01 0.243D-02 0.133D+00 0.923D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.89D-07 MaxDP=4.81D-05 DE=-1.19D-09 OVMax= 1.98D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.00D+00  1.08D+00  5.72D-01  1.20D+00  1.12D+00
                    CP:  1.58D+00
 E= -2747.58516685284     Delta-E=       -0.000000000805 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58516685284     IErMin= 7 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 5.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.552D-01 0.344D-01-0.240D+00-0.649D+00 0.112D+00
 Coeff-Com:  0.169D+01
 Coeff:     -0.130D-03 0.552D-01 0.344D-01-0.240D+00-0.649D+00 0.112D+00
 Coeff:      0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.91D-07 MaxDP=8.59D-05 DE=-8.05D-10 OVMax= 4.51D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.00D+00  1.09D+00  5.34D-01  1.25D+00  1.11D+00
                    CP:  2.82D+00  2.93D+00
 E= -2747.58516685430     Delta-E=       -0.000000001453 Rises=F Damp=F
 DIIS: error= 4.32D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58516685430     IErMin= 8 ErrMin= 4.32D-07
 ErrMax= 4.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 3.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03 0.193D-01 0.325D-01-0.577D-02-0.594D-01-0.694D+00
 Coeff-Com: -0.254D-01 0.173D+01
 Coeff:     -0.161D-03 0.193D-01 0.325D-01-0.577D-02-0.594D-01-0.694D+00
 Coeff:     -0.254D-01 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.45D-07 MaxDP=6.76D-05 DE=-1.45D-09 OVMax= 5.45D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.68D-07    CP:  1.00D+00  1.08D+00  5.09D-01  1.25D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  2.39D+00
 E= -2747.58516685539     Delta-E=       -0.000000001091 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58516685539     IErMin= 9 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05-0.254D-01 0.107D-02 0.131D+00 0.385D+00-0.475D+00
 Coeff-Com: -0.107D+01 0.942D+00 0.111D+01
 Coeff:     -0.167D-05-0.254D-01 0.107D-02 0.131D+00 0.385D+00-0.475D+00
 Coeff:     -0.107D+01 0.942D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.31D-07 MaxDP=5.78D-05 DE=-1.09D-09 OVMax= 4.54D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  1.00D+00  1.08D+00  4.97D-01  1.23D+00  9.33D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00
 E= -2747.58516685592     Delta-E=       -0.000000000538 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58516685592     IErMin=10 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-04-0.184D-01-0.875D-02 0.513D-01 0.196D+00 0.495D-01
 Coeff-Com: -0.442D+00-0.263D+00 0.491D+00 0.945D+00
 Coeff:      0.657D-04-0.184D-01-0.875D-02 0.513D-01 0.196D+00 0.495D-01
 Coeff:     -0.442D+00-0.263D+00 0.491D+00 0.945D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=3.16D-05 DE=-5.38D-10 OVMax= 1.96D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.37D-08    CP:  1.00D+00  1.08D+00  4.94D-01  1.23D+00  8.70D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.77D+00
 E= -2747.58516685600     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 4.55D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58516685600     IErMin=11 ErrMin= 4.55D-08
 ErrMax= 4.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-12 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-04-0.356D-03-0.157D-02-0.140D-01-0.172D-01 0.105D+00
 Coeff-Com:  0.910D-01-0.263D+00-0.901D-01 0.272D+00 0.919D+00
 Coeff:      0.208D-04-0.356D-03-0.157D-02-0.140D-01-0.172D-01 0.105D+00
 Coeff:      0.910D-01-0.263D+00-0.901D-01 0.272D+00 0.919D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.12D-05 DE=-7.91D-11 OVMax= 4.28D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.89D-08    CP:  1.00D+00  1.08D+00  4.96D-01  1.22D+00  8.74D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.98D+00
                    CP:  1.26D+00
 E= -2747.58516685593     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58516685600     IErMin=12 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 5.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.513D-02 0.213D-02-0.219D-01-0.631D-01 0.304D-01
 Coeff-Com:  0.164D+00-0.401D-01-0.175D+00-0.139D+00 0.403D+00 0.835D+00
 Coeff:     -0.105D-04 0.513D-02 0.213D-02-0.219D-01-0.631D-01 0.304D-01
 Coeff:      0.164D+00-0.401D-01-0.175D+00-0.139D+00 0.403D+00 0.835D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.73D-08 MaxDP=1.09D-05 DE= 7.82D-11 OVMax= 1.37D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.08D+00  4.98D-01  1.22D+00  8.83D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  2.03D+00
                    CP:  1.29D+00  1.72D+00
 E= -2747.58516685604     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.09D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58516685604     IErMin=13 ErrMin= 2.09D-08
 ErrMax= 2.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 1.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05-0.193D-03-0.391D-05 0.341D-02 0.505D-02-0.152D-01
 Coeff-Com: -0.229D-01 0.387D-01 0.247D-01-0.277D-01-0.163D+00-0.360D-01
 Coeff-Com:  0.119D+01
 Coeff:     -0.237D-05-0.193D-03-0.391D-05 0.341D-02 0.505D-02-0.152D-01
 Coeff:     -0.229D-01 0.387D-01 0.247D-01-0.277D-01-0.163D+00-0.360D-01
 Coeff:      0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.26D-06 DE=-1.16D-10 OVMax= 6.09D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.25D-09    CP:  1.00D+00  1.08D+00  4.99D-01  1.23D+00  8.83D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  2.03D+00
                    CP:  1.34D+00  2.03D+00  1.22D+00
 E= -2747.58516685597     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58516685604     IErMin=14 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 5.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-05-0.280D-02-0.124D-02 0.121D-01 0.342D-01-0.164D-01
 Coeff-Com: -0.938D-01 0.263D-01 0.100D+00 0.755D-01-0.243D+00-0.474D+00
 Coeff-Com:  0.103D+00 0.148D+01
 Coeff:      0.513D-05-0.280D-02-0.124D-02 0.121D-01 0.342D-01-0.164D-01
 Coeff:     -0.938D-01 0.263D-01 0.100D+00 0.755D-01-0.243D+00-0.474D+00
 Coeff:      0.103D+00 0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=3.92D-06 DE= 6.64D-11 OVMax= 8.79D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.58D-09    CP:  1.00D+00  1.08D+00  4.99D-01  1.22D+00  8.81D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  2.04D+00
                    CP:  1.37D+00  2.28D+00  1.71D+00  2.24D+00
 E= -2747.58516685604     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58516685604     IErMin=15 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 3.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-05 0.733D-03 0.201D-03-0.577D-02-0.112D-01 0.202D-01
 Coeff-Com:  0.395D-01-0.449D-01-0.433D-01 0.103D-01 0.205D+00 0.127D+00
 Coeff-Com: -0.123D+01-0.285D+00 0.222D+01
 Coeff:      0.129D-05 0.733D-03 0.201D-03-0.577D-02-0.112D-01 0.202D-01
 Coeff:      0.395D-01-0.449D-01-0.433D-01 0.103D-01 0.205D+00 0.127D+00
 Coeff:     -0.123D+01-0.285D+00 0.222D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=7.27D-06 DE=-6.37D-11 OVMax= 1.54D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.08D+00  5.00D-01  1.22D+00  8.72D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  2.10D+00
                    CP:  1.36D+00  2.54D+00  2.48D+00  3.00D+00  3.00D+00
 E= -2747.58516685599     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 6.50D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58516685604     IErMin=16 ErrMin= 6.50D-09
 ErrMax= 6.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-14 BMatP= 2.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05 0.153D-02 0.566D-03-0.650D-02-0.193D-01 0.991D-02
 Coeff-Com:  0.504D-01-0.137D-01-0.548D-01-0.428D-01 0.136D+00 0.275D+00
 Coeff-Com: -0.122D+00-0.821D+00 0.914D-01 0.151D+01
 Coeff:     -0.272D-05 0.153D-02 0.566D-03-0.650D-02-0.193D-01 0.991D-02
 Coeff:      0.504D-01-0.137D-01-0.548D-01-0.428D-01 0.136D+00 0.275D+00
 Coeff:     -0.122D+00-0.821D+00 0.914D-01 0.151D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=5.80D-06 DE= 4.55D-11 OVMax= 1.07D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.72D-09    CP:  1.00D+00  1.08D+00  5.00D-01  1.22D+00  8.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  2.16D+00
                    CP:  1.34D+00  2.60D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00
 E= -2747.58516685602     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.29D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58516685604     IErMin=17 ErrMin= 1.29D-09
 ErrMax= 1.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 6.65D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.865D-06 0.188D-03 0.962D-04-0.269D-03-0.189D-02-0.178D-02
 Coeff-Com:  0.266D-02 0.598D-02-0.266D-02-0.112D-01-0.123D-01 0.327D-01
 Coeff-Com:  0.209D+00-0.107D+00-0.413D+00 0.310D+00 0.989D+00
 Coeff:     -0.865D-06 0.188D-03 0.962D-04-0.269D-03-0.189D-02-0.178D-02
 Coeff:      0.266D-02 0.598D-02-0.266D-02-0.112D-01-0.123D-01 0.327D-01
 Coeff:      0.209D+00-0.107D+00-0.413D+00 0.310D+00 0.989D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.72D-06 DE=-2.73D-11 OVMax= 2.41D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.03D-10    CP:  1.00D+00  1.08D+00  5.00D-01  1.22D+00  8.61D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  2.17D+00
                    CP:  1.34D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.28D+00
 E= -2747.58516685595     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 1.02D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -2747.58516685604     IErMin=18 ErrMin= 1.02D-09
 ErrMax= 1.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-15 BMatP= 9.88D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.91D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.99D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.40D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.118D-03 0.193D-03-0.752D-03-0.122D-02 0.226D-02 0.198D-02
 Coeff-Com: -0.155D-02-0.159D-01-0.979D-02 0.105D+00 0.505D-01-0.197D+00
 Coeff-Com: -0.856D-01 0.460D+00 0.692D+00
 Coeff:      0.118D-03 0.193D-03-0.752D-03-0.122D-02 0.226D-02 0.198D-02
 Coeff:     -0.155D-02-0.159D-01-0.979D-02 0.105D+00 0.505D-01-0.197D+00
 Coeff:     -0.856D-01 0.460D+00 0.692D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.58D-09 MaxDP=2.97D-07 DE= 6.73D-11 OVMax= 5.58D-08

 Error on total polarization charges =  0.01476
 SCF Done:  E(UBHandHLYP) =  -2747.58516686     A.U. after   18 cycles
            NFock= 18  Conv=0.26D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739146606418D+03 PE=-9.653105608936D+03 EE= 2.593339588120D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 10:30:14 2021, MaxMem=  4294967296 cpu:      3207.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12774719D+03


 **** Warning!!: The largest beta MO coefficient is  0.12951150D+03

 Leave Link  801 at Thu Jul 15 10:30:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 10:30:15 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 10:30:15 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 10:34:54 2021, MaxMem=  4294967296 cpu:      4383.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.70D+00 5.70D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-03 6.26D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-05 5.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-07 4.48D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-09 5.28D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.29D-11 4.84D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-13 3.07D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-15 4.32D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-14 2.06D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 10:55:15 2021, MaxMem=  4294967296 cpu:     18384.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 10:55:31 2021, MaxMem=  4294967296 cpu:       237.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 10:55:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 10:59:22 2021, MaxMem=  4294967296 cpu:      3465.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.13977297D-02 5.65385282D+00-4.82284667D+00
 Polarizability= 1.70108436D+02-1.82299110D+00 1.59030063D+02
                -4.09664799D+00-4.91084690D+00 1.36834263D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000107709    0.000103603   -0.000069498
      2        6           0.000242841   -0.000121175    0.000308240
      3        1          -0.000035156   -0.000256826   -0.000115666
      4        1          -0.000039084    0.000117604    0.000106442
      5        1           0.000192546    0.000067344   -0.000016397
      6        6           0.000270544    0.000108634    0.000133680
      7        8          -0.000027101   -0.000452476    0.000047627
      8        8          -0.000004671    0.000156962    0.000128153
      9        1          -0.000322259    0.000046681    0.000166489
     10        7          -0.000029786    0.000215980    0.000420194
     11        1           0.000003325   -0.000043014    0.000092792
     12        1          -0.000071981   -0.000046829    0.000139055
     13        1          -0.000108536   -0.000121661   -0.000284101
     14        1          -0.000178725    0.000140038    0.000110626
     15        6           0.000514195   -0.000215152    0.000171879
     16        1           0.000102417    0.000219343    0.000105670
     17        1           0.000005378   -0.000092869   -0.000486973
     18        6           0.000091967    0.000082458   -0.000027103
     19        1          -0.000056214   -0.000066012    0.000131195
     20        8           0.000106543    0.000442649   -0.000327060
     21        6           0.000003739    0.000300999    0.000038050
     22        7          -0.000602338    0.000098837   -0.000148816
     23        1           0.000245277   -0.000046524    0.000419707
     24        8           0.000049199   -0.000140048    0.000162023
     25        1          -0.000392459   -0.000025450   -0.000074173
     26        1           0.000011963   -0.000044194    0.000218581
     27       29           0.000060290   -0.000375983   -0.001138571
     28       17          -0.000139626   -0.000052919   -0.000212043
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001138571 RMS     0.000238191
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 10:59:23 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001252715 RMS     0.000304017
 Search for a local minimum.
 Step number  31 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30402D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0
 ITU=  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.03499  -0.00065  -0.00008   0.00199   0.00242
     Eigenvalues ---    0.00317   0.00503   0.00644   0.01174   0.01328
     Eigenvalues ---    0.01388   0.02215   0.02657   0.03065   0.03335
     Eigenvalues ---    0.03642   0.03846   0.03949   0.04222   0.04363
     Eigenvalues ---    0.04489   0.04701   0.04827   0.04902   0.05171
     Eigenvalues ---    0.05441   0.05596   0.05947   0.06052   0.06324
     Eigenvalues ---    0.06968   0.07225   0.08549   0.09172   0.09784
     Eigenvalues ---    0.10757   0.11814   0.13224   0.13315   0.15117
     Eigenvalues ---    0.15752   0.16128   0.16161   0.17029   0.17055
     Eigenvalues ---    0.17258   0.18231   0.19396   0.20420   0.21707
     Eigenvalues ---    0.22827   0.23557   0.24196   0.27603   0.28410
     Eigenvalues ---    0.30631   0.32360   0.32655   0.33203   0.35773
     Eigenvalues ---    0.35941   0.35992   0.36221   0.36227   0.36521
     Eigenvalues ---    0.36879   0.37106   0.38216   0.42849   0.47656
     Eigenvalues ---    0.47843   0.48993   0.52258   0.55725   0.56142
     Eigenvalues ---    0.86150   0.86549   2.03999
 Eigenvalue     1 is  -3.50D-02 should be greater than     0.000000 Eigenvector:
                          D26       D27       D22       D23       D65
   1                    0.62190   0.49326   0.30888   0.21730   0.15727
                          D19       D67       A49       D18       D69
   1                   -0.13468   0.12236  -0.11993  -0.11973   0.11191
 Eigenvalue     2 is  -6.51D-04 should be greater than     0.000000 Eigenvector:
                          D45       D46       D40       D43       D44
   1                   -0.25427  -0.25081   0.24887  -0.24748  -0.24403
                          D54       D52       D49       D50       D56
   1                    0.24271   0.23471  -0.22043  -0.21697   0.20911
 Eigenvalue     3 is  -7.59D-05 should be greater than     0.000000 Eigenvector:
                          D17       D21       D16       D20       D19
   1                   -0.27778  -0.27236  -0.27078  -0.26536  -0.24683
                          D18       D10       D11       D57       D26
   1                   -0.23983   0.19351   0.17620   0.17295  -0.17201
 RFO step:  Lambda=-3.50061779D-02 EMin=-3.49927638D-02
 I=     1 Eig=   -3.50D-02 Dot1= -4.11D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -6.51D-04 Dot1= -1.35D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  5.46D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  4.05D-05.
 Quintic linear search produced a step of  0.01371.
 Iteration  1 RMS(Cart)=  0.24327413 RMS(Int)=  0.02269374
 Iteration  2 RMS(Cart)=  0.15024527 RMS(Int)=  0.00510214
 Iteration  3 RMS(Cart)=  0.00906355 RMS(Int)=  0.00030888
 Iteration  4 RMS(Cart)=  0.00002851 RMS(Int)=  0.00030868
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00030868
 ITry= 1 IFail=0 DXMaxC= 1.59D+00 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88806   0.00017   0.00000   0.00315   0.00315   2.89121
    R2        2.04868   0.00004   0.00000  -0.00111  -0.00111   2.04756
    R3        2.04927   0.00016   0.00000   0.00191   0.00191   2.05118
    R4        2.05120   0.00008   0.00000   0.00045   0.00045   2.05165
    R5        2.85699   0.00024   0.00000   0.00993   0.00993   2.86692
    R6        2.77879   0.00010   0.00000  -0.00041  -0.00041   2.77838
    R7        2.05343   0.00010   0.00000  -0.00100  -0.00100   2.05243
    R8        2.30471   0.00100   0.00000   0.00002   0.00002   2.30473
    R9        2.46048  -0.00030   0.00000   0.00085   0.00085   2.46133
   R10        3.79544   0.00051   0.00000   0.01015   0.01015   3.80559
   R11        1.81515   0.00005   0.00000   0.00013   0.00013   1.81528
   R12        1.91074   0.00013   0.00000   0.00292   0.00292   1.91366
   R13        1.90791  -0.00020   0.00000   0.00101   0.00101   1.90892
   R14        2.05652   0.00013   0.00000   0.00118   0.00118   2.05771
   R15        2.87849   0.00049   0.00000   0.00359   0.00360   2.88208
   R16        3.87267   0.00008   0.00000   0.00928   0.00914   3.88181
   R17        2.87614  -0.00005   0.00000   0.00522   0.00512   2.88126
   R18        2.77948   0.00016   0.00000  -0.00488  -0.00500   2.77448
   R19        2.04931  -0.00003   0.00000  -0.00065  -0.00065   2.04866
   R20        2.05264  -0.00010   0.00000  -0.00143  -0.00143   2.05121
   R21        2.05190   0.00010   0.00000   0.00023   0.00023   2.05213
   R22        1.91356  -0.00016   0.00000  -0.00112  -0.00078   1.91278
   R23        3.04661   0.00003   0.00000  -0.00230  -0.00221   3.04440
   R24        2.28810   0.00002   0.00000  -0.00097  -0.00105   2.28705
   R25        4.24692   0.00043   0.00000   0.00124   0.00127   4.24819
   R26        2.47935  -0.00028   0.00000   0.00123   0.00123   2.48058
   R27        1.90919   0.00009   0.00000   0.00090   0.00083   1.91002
   R28        3.84952   0.00019   0.00000   0.02178   0.02190   3.87142
   R29        1.81230  -0.00005   0.00000   0.00048   0.00048   1.81279
   R30        4.32455   0.00024   0.00001  -0.05470  -0.05469   4.26986
    A1        1.94292  -0.00043   0.00000   0.00749   0.00750   1.95042
    A2        1.90286   0.00007   0.00000  -0.00539  -0.00541   1.89745
    A3        1.93563   0.00030   0.00000  -0.01166  -0.01168   1.92396
    A4        1.88153   0.00016   0.00000   0.00018   0.00019   1.88172
    A5        1.89647  -0.00001   0.00000   0.00627   0.00629   1.90277
    A6        1.90329  -0.00008   0.00000   0.00345   0.00338   1.90667
    A7        1.92225  -0.00052   0.00000  -0.01281  -0.01288   1.90938
    A8        1.93659   0.00036   0.00001  -0.01691  -0.01699   1.91960
    A9        1.91050   0.00001   0.00000   0.00465   0.00466   1.91516
   A10        1.87110   0.00026  -0.00001   0.00276   0.00250   1.87360
   A11        1.89239   0.00010   0.00000   0.02547   0.02549   1.91788
   A12        1.93023  -0.00022   0.00000  -0.00237  -0.00246   1.92777
   A13        2.11945   0.00123  -0.00002  -0.00995  -0.01035   2.10911
   A14        2.09055  -0.00125   0.00001   0.01047   0.01009   2.10064
   A15        2.07277   0.00003   0.00001  -0.00188  -0.00224   2.07053
   A16        2.03626   0.00061  -0.00003  -0.02085  -0.02088   2.01538
   A17        1.98843  -0.00049   0.00000   0.01116   0.01116   1.99959
   A18        1.92276  -0.00014   0.00000  -0.00783  -0.00782   1.91494
   A19        1.91252   0.00039   0.00000   0.01123   0.01124   1.92376
   A20        1.84268  -0.00006   0.00000   0.00384   0.00385   1.84653
   A21        1.90115   0.00007   0.00000   0.01273   0.01254   1.91368
   A22        2.32325   0.00002   0.00000  -0.02406  -0.02453   2.29872
   A23        1.82672  -0.00012   0.00000   0.01295   0.01314   1.83986
   A24        1.87624   0.00008   0.00000  -0.00877  -0.00856   1.86768
   A25        1.58632  -0.00014   0.00000  -0.02292  -0.02249   1.56383
   A26        2.00289   0.00009   0.00000  -0.01765  -0.01747   1.98542
   A27        1.96867  -0.00019   0.00000  -0.00856  -0.00874   1.95994
   A28        1.82275   0.00011   0.00000   0.03020   0.02994   1.85269
   A29        1.87913   0.00008   0.00000   0.01103   0.01080   1.88993
   A30        1.90379  -0.00005   0.00000   0.00153   0.00148   1.90528
   A31        1.94763   0.00033   0.00000   0.01315   0.01314   1.96077
   A32        1.94938   0.00021   0.00000  -0.01145  -0.01143   1.93796
   A33        1.86015  -0.00011   0.00000   0.00204   0.00197   1.86212
   A34        1.89373  -0.00013   0.00000   0.00273   0.00272   1.89645
   A35        1.90628  -0.00028   0.00000  -0.00753  -0.00749   1.89879
   A36        1.16122   0.00008   0.00000  -0.00526  -0.00525   1.15597
   A37        1.96112  -0.00009   0.00000  -0.00482  -0.00526   1.95586
   A38        2.12506   0.00009   0.00000   0.00934   0.00896   2.13402
   A39        2.07504  -0.00007   0.00000  -0.00727  -0.00709   2.06796
   A40        2.08218  -0.00003   0.00000  -0.00208  -0.00188   2.08030
   A41        1.90807   0.00006   0.00000  -0.00432  -0.00422   1.90385
   A42        2.00717  -0.00003   0.00000  -0.00593  -0.00625   2.00092
   A43        1.79583  -0.00007   0.00000   0.00382   0.00429   1.80011
   A44        1.98047  -0.00007   0.00000  -0.00123  -0.00126   1.97921
   A45        1.98536  -0.00022   0.00000   0.00344   0.00344   1.98880
   A46        1.63726   0.00118   0.00001   0.04054   0.04015   1.67741
   A47        1.63186   0.00053   0.00000   0.00393   0.00167   1.63352
   A48        1.34029   0.00001   0.00000   0.00509   0.00506   1.34536
   A49        1.84443   0.00011   0.00000   0.08513   0.08490   1.92933
   A50        1.62151   0.00015   0.00000   0.00938   0.00825   1.62976
   A51        2.97755   0.00119   0.00001   0.04564   0.04522   3.02276
   A52        3.21211   0.00104   0.00001   0.01456   0.01575   3.22785
    D1       -1.02132   0.00016   0.00000  -0.00576  -0.00569  -1.02701
    D2       -3.09031  -0.00005   0.00000   0.00954   0.00947  -3.08084
    D3        1.05774  -0.00002   0.00000   0.02055   0.02057   1.07830
    D4       -3.09480   0.00019   0.00000  -0.00711  -0.00703  -3.10182
    D5        1.11940  -0.00003   0.00000   0.00819   0.00814   1.12754
    D6       -1.01574   0.00001   0.00000   0.01920   0.01923  -0.99651
    D7        1.09251   0.00006   0.00000  -0.00070  -0.00066   1.09185
    D8       -0.97649  -0.00016   0.00000   0.01461   0.01451  -0.96198
    D9       -3.11163  -0.00013   0.00000   0.02562   0.02560  -3.08602
   D10       -1.84704  -0.00013  -0.00001   0.07047   0.07046  -1.77657
   D11        1.26341  -0.00013   0.00000   0.01853   0.01851   1.28192
   D12        0.26171   0.00016   0.00000   0.04424   0.04417   0.30589
   D13       -2.91103   0.00016   0.00000  -0.00771  -0.00778  -2.91881
   D14        2.34608   0.00011   0.00000   0.05680   0.05688   2.40296
   D15       -0.82666   0.00010   0.00000   0.00486   0.00492  -0.82174
   D16       -2.50355  -0.00010   0.00000   0.02688   0.02686  -2.47669
   D17       -0.48354  -0.00002   0.00000   0.03355   0.03351  -0.45003
   D18        1.67999   0.00016   0.00000   0.05063   0.05061   1.73060
   D19       -2.58319   0.00024   0.00000   0.05729   0.05727  -2.52592
   D20       -0.37992   0.00001   0.00000   0.01969   0.01974  -0.36018
   D21        1.64009   0.00009   0.00000   0.02636   0.02640   1.66649
   D22       -0.02777  -0.00039   0.00000  -0.16930  -0.16913  -0.19690
   D23       -3.13852  -0.00036   0.00000  -0.11809  -0.11827   3.02639
   D24        0.06280   0.00017   0.00000   0.03309   0.03322   0.09602
   D25       -3.10911   0.00019   0.00000  -0.01762  -0.01775  -3.12686
   D26        1.73746  -0.00030   0.00001  -0.35328  -0.35341   1.38405
   D27       -2.69592  -0.00005   0.00001  -0.26398  -0.26381  -2.95973
   D28       -1.21148   0.00011   0.00000   0.02403   0.02411  -1.18736
   D29        0.83910   0.00015   0.00000   0.03533   0.03544   0.87454
   D30        2.97851   0.00017   0.00000   0.02681   0.02690   3.00541
   D31        1.17459   0.00009   0.00000  -0.00997  -0.01018   1.16442
   D32       -3.05802   0.00012   0.00000   0.00132   0.00115  -3.05687
   D33       -0.91861   0.00015   0.00000  -0.00719  -0.00739  -0.92600
   D34        3.03098   0.00016   0.00000   0.00980   0.00984   3.04082
   D35       -1.20164   0.00020   0.00000   0.02109   0.02117  -1.18047
   D36        0.93778   0.00022   0.00000   0.01258   0.01263   0.95040
   D37        0.87022   0.00014   0.00000   0.01623   0.01627   0.88649
   D38        2.92080   0.00017   0.00000   0.02753   0.02760   2.94840
   D39       -1.22297   0.00019   0.00000   0.01901   0.01906  -1.20392
   D40        0.16336  -0.00005   0.00000  -0.06860  -0.06784   0.09552
   D41       -1.88422  -0.00002   0.00000  -0.05077  -0.05128  -1.93550
   D42        2.37649  -0.00009   0.00000  -0.02993  -0.03017   2.34632
   D43        1.63679   0.00003   0.00000   0.05443   0.05487   1.69166
   D44       -1.45880   0.00019   0.00000   0.05470   0.05504  -1.40376
   D45       -2.56362   0.00009   0.00000   0.06903   0.06928  -2.49435
   D46        0.62397   0.00024   0.00001   0.06930   0.06944   0.69342
   D47       -0.85604   0.00001   0.00000   0.05214   0.05232  -0.80372
   D48        2.33156   0.00017   0.00000   0.05241   0.05249   2.38404
   D49       -0.35597  -0.00003   0.00000   0.05359   0.05360  -0.30237
   D50        2.83162   0.00012   0.00000   0.05386   0.05377   2.88539
   D51        0.78026  -0.00014   0.00000  -0.06098  -0.06105   0.71921
   D52       -1.47116  -0.00007   0.00000  -0.05055  -0.05054  -1.52170
   D53       -1.31582  -0.00016   0.00000  -0.06574  -0.06566  -1.38148
   D54        2.71595  -0.00009   0.00000  -0.05530  -0.05515   2.66080
   D55        2.73975  -0.00021   0.00000  -0.04504  -0.04492   2.69483
   D56        0.48834  -0.00014  -0.00001  -0.03460  -0.03441   0.45393
   D57        0.06496   0.00015   0.00000  -0.04914  -0.04885   0.01611
   D58       -3.12282  -0.00001   0.00000  -0.04954  -0.04915   3.11122
   D59       -2.90192   0.00087   0.00000   0.03541   0.03632  -2.86560
   D60        0.16916  -0.00016   0.00000   0.02085   0.02057   0.18973
   D61        1.72817  -0.00003   0.00000   0.01202   0.01098   1.73915
   D62       -0.07972   0.00008   0.00000   0.02739   0.02744  -0.05228
   D63        3.10672   0.00023   0.00000   0.02734   0.02730   3.13403
   D64       -0.36736   0.00018   0.00000   0.01102   0.01101  -0.35634
   D65       -2.20741   0.00010   0.00001  -0.07421  -0.07420  -2.28162
   D66        1.71660   0.00018   0.00000   0.02409   0.02400   1.74060
   D67       -0.12345   0.00010   0.00000  -0.06115  -0.06122  -0.18467
   D68       -2.58238   0.00019   0.00000   0.02358   0.02361  -2.55877
   D69        1.86075   0.00011   0.00000  -0.06166  -0.06160   1.79914
         Item               Value     Threshold  Converged?
 Maximum Force            0.001253     0.000450     NO 
 RMS     Force            0.000304     0.000300     NO 
 Maximum Displacement     1.594557     0.001800     NO 
 RMS     Displacement     0.385763     0.001200     NO 
 Predicted change in Energy=-5.549814D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 10:59:29 2021, MaxMem=  4294967296 cpu:        79.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.768635    2.080858    1.088898
      2          6           0       -4.007147    1.187578    1.183318
      3          1           0       -1.886958    1.587525    1.480422
      4          1           0       -2.938551    2.975420    1.679711
      5          1           0       -2.587046    2.363086    0.056384
      6          6           0       -3.764452   -0.093888    0.408355
      7          8           0       -4.240862   -0.252199   -0.703139
      8          8           0       -2.966147   -1.007977    0.881224
      9          1           0       -2.634964   -0.830494    1.765294
     10          7           0       -5.160236    1.860583    0.567611
     11          1           0       -4.213969    0.956341    2.224169
     12          1           0       -5.995779    1.668454    1.106540
     13          1           0       -5.037227    2.862735    0.598820
     14          1           0       -6.241843    4.355969   -0.624446
     15          6           0       -6.172487    4.005982   -1.653224
     16          1           0       -7.894378    5.033094   -2.406219
     17          1           0       -6.468645    6.031456   -2.409979
     18          6           0       -6.825245    5.021368   -2.585385
     19          1           0       -7.138558    2.491610   -2.649707
     20          8           0       -4.153440    2.718797   -1.815900
     21          6           0       -4.683877    3.802314   -1.912567
     22          7           0       -6.832859    2.695774   -1.706621
     23          1           0       -7.675376    2.727417   -1.149164
     24          8           0       -3.949255    4.851408   -2.200358
     25          1           0       -6.650136    4.764289   -3.625824
     26          1           0       -4.446581    5.669156   -2.265026
     27         29           0       -5.618692    1.108198   -1.256691
     28         17           0       -6.246603   -0.061944   -3.084778
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529960   0.000000
     3  H    1.083523   2.177942   0.000000
     4  H    1.085436   2.141187   1.752659   0.000000
     5  H    1.085686   2.160668   1.766211   1.770226   0.000000
     6  C    2.486828   1.517110   2.738880   3.423319   2.747161
     7  O    3.289682   2.384596   3.700458   4.217998   3.186173
     8  O    3.102103   2.448551   2.874078   4.062732   3.491153
     9  H    2.991881   2.508824   2.547054   3.818962   3.622378
    10  N    2.457645   1.470254   3.409125   2.723143   2.671173
    11  H    2.154616   1.086102   2.523199   2.449450   3.053703
    12  H    3.253437   2.047388   4.126591   3.373919   3.633841
    13  H    2.449085   2.051549   3.511065   2.363359   2.558764
    14  H    4.491643   4.277918   5.573130   4.257558   4.218134
    15  C    4.776144   4.547315   5.833903   4.756980   4.298517
    16  H    6.870574   6.540897   7.941474   6.744558   6.431261
    17  H    6.445110   6.514131   7.474998   6.206971   5.882745
    18  C    6.213135   6.069822   7.260078   6.122364   5.657537
    19  H    5.765598   5.118429   6.742006   6.051280   5.296764
    20  O    3.280625   3.370659   4.157217   3.709596   2.466894
    21  C    3.954790   4.108445   4.923456   4.078527   3.216340
    22  N    4.971013   4.314053   5.987269   5.168276   4.609316
    23  H    5.431673   4.611668   6.459091   5.522821   5.241868
    24  O    4.459710   4.987611   5.334242   4.426713   3.624947
    25  H    6.670492   6.550275   7.671600   6.717487   5.986078
    26  H    5.190394   5.671748   6.102438   5.009124   4.447123
    27  Cu   3.817156   2.925239   4.652674   4.392281   3.534089
    28  Cl   5.840157   4.979268   6.524439   6.547453   5.398150
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219610   0.000000
     8  O    1.302480   2.169402   0.000000
     9  H    1.913011   3.001082   0.960605   0.000000
    10  N    2.406976   2.631331   3.625054   3.879863   0.000000
    11  H    2.145280   3.167084   2.686840   2.428292   2.111222
    12  H    2.927821   3.169161   4.048793   4.239549   1.012666
    13  H    3.224570   3.468733   4.399038   4.557573   1.010155
    14  H    5.196670   5.024473   6.462906   6.754246   2.969482
    15  C    5.182440   4.771367   6.468681   6.898683   3.249538
    16  H    7.159893   6.647028   8.461045   8.913171   5.136538
    17  H    7.264675   6.881906   8.523680   8.900358   5.289060
    18  C    6.670591   6.167041   7.953805   8.410181   4.764892
    19  H    5.236520   4.440074   6.490270   7.128181   3.829241
    20  O    3.606913   3.173752   4.751104   5.265756   2.726039
    21  C    4.627356   4.254181   5.821922   6.260002   3.185674
    22  N    4.655155   4.051663   5.946947   6.489305   2.944035
    23  H    5.067638   4.568691   6.344485   6.823382   3.166172
    24  O    5.594237   5.326678   6.692910   7.052500   4.251253
    25  H    6.942886   6.285845   8.197824   8.745705   5.313775
    26  H    6.389440   6.127337   7.528259   7.859445   4.799829
    27  Cu   2.766875   2.013831   4.010595   4.668356   2.025918
    28  Cl   4.285333   3.119519   5.233120   6.095720   4.268050
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.220596   0.000000
    13  H    2.637016   1.613353   0.000000
    14  H    4.876921   3.206181   2.275353   0.000000
    15  C    5.307568   3.620989   2.769031   1.088891   0.000000
    16  H    7.183719   5.221585   4.680174   2.522713   2.141698
    17  H    7.232958   5.623637   4.598110   2.459028   2.182414
    18  C    6.817259   5.055725   4.242153   2.151370   1.525131
    19  H    5.887694   4.011599   3.886676   2.895102   2.054165
    20  O    4.408182   3.610829   2.575397   2.908835   2.399971
    21  C    5.043111   3.922940   2.704576   2.095960   1.524697
    22  N    5.033420   3.109657   2.926983   2.068006   1.468192
    23  H    5.147565   3.005104   3.167584   2.232157   2.036536
    24  O    5.900683   5.025438   3.601930   2.825760   2.440668
    25  H    7.393091   5.692772   4.905609   3.056419   2.166641
    26  H    6.512880   5.456472   4.052959   2.763861   2.473702
    27  Cu   3.756686   2.457833   2.619050   3.366908   2.976757
    28  Cl   5.775242   4.541403   4.856463   5.056799   4.313104
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740533   0.000000
    18  C    1.084105   1.085453   0.000000
    19  H    2.662647   3.610645   2.549897   0.000000
    20  O    4.438363   4.084949   3.610053   3.107697   0.000000
    21  C    3.473590   2.898601   2.554258   2.878677   1.210255
    22  N    2.660700   3.428430   2.486095   1.012199   2.681745
    23  H    2.635203   3.736646   2.836840   1.611027   3.584501
    24  O    3.954666   2.789943   2.906622   3.992770   2.176586
    25  H    1.762905   1.765483   1.085941   2.521196   3.700453
    26  H    3.508820   2.059373   2.486022   4.182286   2.998710
    27  Cu   4.680274   5.127471   4.305124   2.482804   2.248045
    28  Cl   5.397686   6.134670   5.140455   2.739619   3.704579
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.425896   0.000000
    23  H    3.269137   1.010740   0.000000
    24  O    1.312665   3.633965   4.415917   0.000000
    25  H    2.779716   2.827629   3.366573   3.055209   0.000000
    26  H    1.914584   3.853198   4.508225   0.959285   2.743394
    27  Cu   2.926143   2.048667   2.619806   4.205846   4.477016
    28  Cl   4.329975   3.138156   3.683549   5.495546   4.873202
                   26         27         28
    26  H    0.000000
    27  Cu   4.815903   0.000000
    28  Cl   6.062803   2.259515   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.13D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.892775    2.532213    0.180723
      2          6           0       -2.070408    1.324312   -0.741340
      3          1           0       -2.838251    2.866835    0.590753
      4          1           0       -1.472071    3.350771   -0.394728
      5          1           0       -1.220495    2.285947    0.996875
      6          6           0       -2.710249    0.188164    0.034156
      7          8           0       -2.039472   -0.743479    0.445918
      8          8           0       -3.972453    0.236848    0.351844
      9          1           0       -4.447626    0.987444   -0.013639
     10          7           0       -0.758983    0.851977   -1.209004
     11          1           0       -2.698756    1.595957   -1.584551
     12          1           0       -0.826269    0.559163   -2.176074
     13          1           0       -0.090438    1.609150   -1.196795
     14          1           0        2.165676    1.349628   -1.337606
     15          6           0        2.418700    0.619491   -0.570428
     16          1           0        4.305916    0.014929   -1.382701
     17          1           0        4.433256    1.439338   -0.390583
     18          6           0        3.934427    0.479101   -0.476156
     19          1           0        2.240404   -1.426271   -0.518818
     20          8           0        0.693922    0.733195    1.094526
     21          6           0        1.768776    1.134292    0.709135
     22          7           0        1.764767   -0.640689   -0.944467
     23          1           0        1.855411   -0.776655   -1.941909
     24          8           0        2.377978    2.081527    1.383454
     25          1           0        4.216749   -0.138531    0.371247
     26          1           0        3.226292    2.337303    1.015800
     27         29           0       -0.158765   -0.838650   -0.267801
     28         17           0        0.208428   -2.902551    0.575340
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6759716      0.4174064      0.3021154
 Leave Link  202 at Thu Jul 15 10:59:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.6674395207 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2095
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     123
 GePol: Fraction of low-weight points (<1% of avg)   =       5.87%
 GePol: Cavity surface area                          =    282.702 Ang**2
 GePol: Cavity volume                                =    299.300 Ang**3
 Leave Link  301 at Thu Jul 15 10:59:29 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.01D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.13D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 10:59:32 2021, MaxMem=  4294967296 cpu:        31.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 10:59:32 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999380    0.013223    0.028529    0.015825 Ang=   4.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04928141794    
 Leave Link  401 at Thu Jul 15 10:59:52 2021, MaxMem=  4294967296 cpu:       287.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13167075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2082.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1531    419.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2082.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-12 for   1668   1654.
 E= -2747.28388285038    
 DIIS: error= 6.81D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.28388285038     IErMin= 1 ErrMin= 6.81D-02
 ErrMax= 6.81D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D+00 BMatP= 8.58D+00
 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.89D-02 MaxDP=8.25D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.30D-02    CP:  1.35D+00
 E= -2745.05852866074     Delta-E=        2.225354189636 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.29D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.28388285038     IErMin= 2 ErrMin= 6.29D-02
 ErrMax= 6.29D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D+01 BMatP= 8.58D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.700D+00 0.300D+00
 Coeff:      0.700D+00 0.300D+00
 Gap=     0.104 Goal=   None    Shift=    0.000
 Gap=     0.774 Goal=   None    Shift=    0.000
 RMSDP=1.55D-01 MaxDP=1.62D+01 DE= 2.23D+00 OVMax= 7.50D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.13D-02    CP:  2.19D+00 -4.11D-01
 E= -2746.62673351682     Delta-E=       -1.568204856078 Rises=F Damp=F
 DIIS: error= 8.26D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.28388285038     IErMin= 2 ErrMin= 6.29D-02
 ErrMax= 8.26D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.81D+00 BMatP= 8.58D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D+00 0.343D+00 0.538D+00
 Coeff:      0.119D+00 0.343D+00 0.538D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.165 Goal=   None    Shift=    0.000
 RMSDP=9.46D-02 MaxDP=1.07D+01 DE=-1.57D+00 OVMax= 1.76D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.17D-02    CP:  1.16D+00  2.26D-03  2.76D-01
 E= -2747.54079498356     Delta-E=       -0.914061466741 Rises=F Damp=F
 DIIS: error= 8.73D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54079498356     IErMin= 4 ErrMin= 8.73D-03
 ErrMax= 8.73D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.86D-02 BMatP= 8.58D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-02 0.397D-01-0.504D-03 0.956D+00
 Coeff:      0.461D-02 0.397D-01-0.504D-03 0.956D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.36D-02 MaxDP=1.61D+00 DE=-9.14D-01 OVMax= 8.96D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.76D-03    CP:  1.03D+00  7.52D-02  1.61D-01  1.04D+00
 E= -2747.56789378116     Delta-E=       -0.027098797598 Rises=F Damp=F
 DIIS: error= 2.66D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56789378116     IErMin= 5 ErrMin= 2.66D-03
 ErrMax= 2.66D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-02 BMatP= 8.86D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-03-0.237D-02-0.519D-02 0.342D+00 0.666D+00
 Coeff:     -0.240D-03-0.237D-02-0.519D-02 0.342D+00 0.666D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.26D-03 MaxDP=5.34D-01 DE=-2.71D-02 OVMax= 2.70D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.64D-03    CP:  1.07D+00  5.41D-02  1.85D-01  1.06D+00  1.05D+00
 E= -2747.57421006725     Delta-E=       -0.006316286092 Rises=F Damp=F
 DIIS: error= 3.31D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57421006725     IErMin= 5 ErrMin= 2.66D-03
 ErrMax= 3.31D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-02 BMatP= 2.72D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-05-0.620D-02 0.208D-01-0.702D-02 0.187D+00 0.805D+00
 Coeff:     -0.715D-05-0.620D-02 0.208D-01-0.702D-02 0.187D+00 0.805D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.03D-03 MaxDP=4.67D-01 DE=-6.32D-03 OVMax= 1.46D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.36D-04    CP:  1.11D+00  2.30D-02  2.17D-01  1.06D+00  1.07D+00
                    CP:  1.34D+00
 E= -2747.57625639120     Delta-E=       -0.002046323953 Rises=F Damp=F
 DIIS: error= 1.46D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57625639120     IErMin= 7 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-03 BMatP= 1.07D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-04-0.366D-02 0.163D-01-0.802D-01-0.993D-01 0.210D+00
 Coeff-Com:  0.957D+00
 Coeff:     -0.324D-04-0.366D-02 0.163D-01-0.802D-01-0.993D-01 0.210D+00
 Coeff:      0.957D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-03 MaxDP=3.22D-01 DE=-2.05D-03 OVMax= 1.33D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.27D-04    CP:  1.13D+00  4.86D-03  2.39D-01  1.05D+00  1.05D+00
                    CP:  1.49D+00  1.55D+00
 E= -2747.57696260337     Delta-E=       -0.000706212171 Rises=F Damp=F
 DIIS: error= 4.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57696260337     IErMin= 8 ErrMin= 4.44D-04
 ErrMax= 4.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-04 BMatP= 2.43D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-04-0.229D-03 0.195D-02-0.962D-02-0.603D-01-0.189D+00
 Coeff-Com:  0.393D+00 0.865D+00
 Coeff:      0.263D-04-0.229D-03 0.195D-02-0.962D-02-0.603D-01-0.189D+00
 Coeff:      0.393D+00 0.865D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=8.66D-04 MaxDP=1.25D-01 DE=-7.06D-04 OVMax= 6.19D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.79D-04    CP:  1.14D+00 -3.04D-04  2.46D-01  1.04D+00  1.01D+00
                    CP:  1.47D+00  1.76D+00  1.57D+00
 E= -2747.57710789241     Delta-E=       -0.000145289035 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57710789241     IErMin= 9 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.11D-05 BMatP= 4.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04 0.210D-03-0.223D-03 0.488D-02-0.110D-01-0.101D+00
 Coeff-Com:  0.666D-01 0.352D+00 0.689D+00
 Coeff:      0.130D-04 0.210D-03-0.223D-03 0.488D-02-0.110D-01-0.101D+00
 Coeff:      0.666D-01 0.352D+00 0.689D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=3.55D-02 DE=-1.45D-04 OVMax= 1.93D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.79D-05    CP:  1.14D+00 -1.22D-03  2.49D-01  1.03D+00  9.82D-01
                    CP:  1.44D+00  1.79D+00  1.81D+00  1.38D+00
 E= -2747.57712894538     Delta-E=       -0.000021052977 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57712894538     IErMin=10 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-05 BMatP= 5.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.634D-05 0.503D-04-0.190D-03 0.256D-02 0.132D-01 0.234D-01
 Coeff-Com: -0.894D-01-0.141D+00 0.185D+00 0.101D+01
 Coeff:     -0.634D-05 0.503D-04-0.190D-03 0.256D-02 0.132D-01 0.234D-01
 Coeff:     -0.894D-01-0.141D+00 0.185D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=3.24D-02 DE=-2.11D-05 OVMax= 2.59D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.44D-05    CP:  1.14D+00 -2.03D-03  2.50D-01  1.03D+00  9.61D-01
                    CP:  1.41D+00  1.82D+00  2.03D+00  1.72D+00  1.72D+00
 E= -2747.57714424829     Delta-E=       -0.000015302907 Rises=F Damp=F
 DIIS: error= 8.41D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57714424829     IErMin=11 ErrMin= 8.41D-05
 ErrMax= 8.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.00D-06 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.630D-05-0.401D-04 0.352D-04-0.968D-03 0.291D-02 0.227D-01
 Coeff-Com: -0.226D-01-0.835D-01-0.128D+00 0.110D+00 0.110D+01
 Coeff:     -0.630D-05-0.401D-04 0.352D-04-0.968D-03 0.291D-02 0.227D-01
 Coeff:     -0.226D-01-0.835D-01-0.128D+00 0.110D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.43D-05 MaxDP=1.03D-02 DE=-1.53D-05 OVMax= 2.40D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  1.14D+00 -2.35D-03  2.51D-01  1.03D+00  9.56D-01
                    CP:  1.40D+00  1.83D+00  2.10D+00  1.82D+00  2.02D+00
                    CP:  1.24D+00
 E= -2747.57715470828     Delta-E=       -0.000010459984 Rises=F Damp=F
 DIIS: error= 6.99D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57715470828     IErMin=12 ErrMin= 6.99D-05
 ErrMax= 6.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-06 BMatP= 5.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-05 0.117D-04 0.544D-04-0.172D-02-0.104D-01-0.182D-01
 Coeff-Com:  0.678D-01 0.109D+00-0.120D+00-0.734D+00-0.190D+00 0.190D+01
 Coeff:      0.175D-05 0.117D-04 0.544D-04-0.172D-02-0.104D-01-0.182D-01
 Coeff:      0.678D-01 0.109D+00-0.120D+00-0.734D+00-0.190D+00 0.190D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=1.89D-02 DE=-1.05D-05 OVMax= 4.38D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  1.15D+00 -3.22D-03  2.52D-01  1.03D+00  9.57D-01
                    CP:  1.41D+00  1.84D+00  2.09D+00  1.81D+00  2.34D+00
                    CP:  1.96D+00  2.82D+00
 E= -2747.57716909311     Delta-E=       -0.000014384834 Rises=F Damp=F
 DIIS: error= 4.54D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57716909311     IErMin=13 ErrMin= 4.54D-05
 ErrMax= 4.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-06 BMatP= 3.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.892D-06 0.158D-04-0.964D-04-0.341D-03-0.677D-02-0.213D-01
 Coeff-Com:  0.484D-01 0.103D+00 0.364D-01-0.390D+00-0.826D+00 0.745D+00
 Coeff-Com:  0.131D+01
 Coeff:      0.892D-06 0.158D-04-0.964D-04-0.341D-03-0.677D-02-0.213D-01
 Coeff:      0.484D-01 0.103D+00 0.364D-01-0.390D+00-0.826D+00 0.745D+00
 Coeff:      0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.83D-02 DE=-1.44D-05 OVMax= 4.21D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.16D-05    CP:  1.15D+00 -3.95D-03  2.53D-01  1.03D+00  9.65D-01
                    CP:  1.44D+00  1.86D+00  2.03D+00  1.70D+00  2.36D+00
                    CP:  2.43D+00  3.00D+00  2.21D+00
 E= -2747.57717725590     Delta-E=       -0.000008162789 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57717725590     IErMin=14 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-07 BMatP= 1.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-06 0.603D-05-0.703D-04 0.480D-03 0.249D-02 0.276D-02
 Coeff-Com: -0.141D-01-0.175D-01 0.706D-01 0.204D+00-0.253D+00-0.631D+00
 Coeff-Com:  0.591D+00 0.104D+01
 Coeff:      0.290D-06 0.603D-05-0.703D-04 0.480D-03 0.249D-02 0.276D-02
 Coeff:     -0.141D-01-0.175D-01 0.706D-01 0.204D+00-0.253D+00-0.631D+00
 Coeff:      0.591D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.36D-05 MaxDP=1.10D-02 DE=-8.16D-06 OVMax= 2.42D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.35D-06    CP:  1.15D+00 -4.40D-03  2.53D-01  1.03D+00  9.72D-01
                    CP:  1.46D+00  1.86D+00  1.97D+00  1.59D+00  2.26D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2747.57717935991     Delta-E=       -0.000002104017 Rises=F Damp=F
 DIIS: error= 8.19D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57717935991     IErMin=15 ErrMin= 8.19D-06
 ErrMax= 8.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-07 BMatP= 6.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.834D-07-0.258D-05 0.107D-04 0.267D-03 0.284D-02 0.676D-02
 Coeff-Com: -0.197D-01-0.361D-01 0.205D-01 0.202D+00 0.129D+00-0.504D+00
 Coeff-Com: -0.124D+00 0.490D+00 0.832D+00
 Coeff:     -0.834D-07-0.258D-05 0.107D-04 0.267D-03 0.284D-02 0.676D-02
 Coeff:     -0.197D-01-0.361D-01 0.205D-01 0.202D+00 0.129D+00-0.504D+00
 Coeff:     -0.124D+00 0.490D+00 0.832D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.18D-05 MaxDP=4.56D-03 DE=-2.10D-06 OVMax= 8.13D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.54D-06    CP:  1.15D+00 -4.59D-03  2.53D-01  1.03D+00  9.75D-01
                    CP:  1.47D+00  1.86D+00  1.94D+00  1.55D+00  2.21D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  1.98D+00  2.04D+00
 E= -2747.57717964805     Delta-E=       -0.000000288132 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57717964805     IErMin=16 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-08 BMatP= 1.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-06-0.350D-05 0.265D-04-0.577D-04-0.155D-03-0.146D-03
 Coeff-Com: -0.348D-04-0.956D-03-0.109D-01-0.150D-01 0.570D-01 0.660D-01
 Coeff-Com: -0.114D+00-0.147D+00 0.619D-01 0.110D+01
 Coeff:     -0.256D-06-0.350D-05 0.265D-04-0.577D-04-0.155D-03-0.146D-03
 Coeff:     -0.348D-04-0.956D-03-0.109D-01-0.150D-01 0.570D-01 0.660D-01
 Coeff:     -0.114D+00-0.147D+00 0.619D-01 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=2.04D-03 DE=-2.88D-07 OVMax= 1.73D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  1.15D+00 -4.71D-03  2.53D-01  1.03D+00  9.75D-01
                    CP:  1.47D+00  1.87D+00  1.94D+00  1.55D+00  2.23D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  2.05D+00  2.53D+00
                    CP:  1.32D+00
 E= -2747.57717970491     Delta-E=       -0.000000056867 Rises=F Damp=F
 DIIS: error= 5.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57717970491     IErMin=17 ErrMin= 5.05D-06
 ErrMax= 5.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-08 BMatP= 3.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-08 0.132D-05-0.198D-05-0.396D-04-0.612D-03-0.142D-02
 Coeff-Com:  0.437D-02 0.793D-02-0.533D-02-0.449D-01-0.250D-01 0.115D+00
 Coeff-Com:  0.203D-01-0.121D+00-0.186D+00 0.958D-01 0.114D+01
 Coeff:     -0.258D-08 0.132D-05-0.198D-05-0.396D-04-0.612D-03-0.142D-02
 Coeff:      0.437D-02 0.793D-02-0.533D-02-0.449D-01-0.250D-01 0.115D+00
 Coeff:      0.203D-01-0.121D+00-0.186D+00 0.958D-01 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.66D-06 MaxDP=5.15D-04 DE=-5.69D-08 OVMax= 1.11D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.15D+00 -4.73D-03  2.53D-01  1.03D+00  9.75D-01
                    CP:  1.47D+00  1.87D+00  1.94D+00  1.55D+00  2.25D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  2.08D+00  2.77D+00
                    CP:  1.39D+00  1.72D+00
 E= -2747.57717973753     Delta-E=       -0.000000032618 Rises=F Damp=F
 DIIS: error= 4.30D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57717973753     IErMin=18 ErrMin= 4.30D-06
 ErrMax= 4.30D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-08 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.792D-07 0.241D-05-0.178D-04 0.121D-04-0.100D-03-0.243D-03
 Coeff-Com:  0.133D-02 0.272D-02 0.357D-02-0.524D-02-0.331D-01 0.794D-03
 Coeff-Com:  0.569D-01 0.368D-01-0.796D-01-0.508D+00 0.284D+00 0.124D+01
 Coeff:      0.792D-07 0.241D-05-0.178D-04 0.121D-04-0.100D-03-0.243D-03
 Coeff:      0.133D-02 0.272D-02 0.357D-02-0.524D-02-0.331D-01 0.794D-03
 Coeff:      0.569D-01 0.368D-01-0.796D-01-0.508D+00 0.284D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.14D-06 MaxDP=6.67D-04 DE=-3.26D-08 OVMax= 1.20D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.56D-07    CP:  1.15D+00 -4.73D-03  2.53D-01  1.03D+00  9.75D-01
                    CP:  1.47D+00  1.86D+00  1.94D+00  1.56D+00  2.27D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  2.12D+00  3.00D+00
                    CP:  1.48D+00  2.63D+00  1.85D+00
 E= -2747.57717976688     Delta-E=       -0.000000029348 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57717976688     IErMin=19 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.50D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-06-0.108D-05 0.156D-05 0.813D-05 0.516D-03 0.133D-02
 Coeff-Com: -0.396D-02-0.745D-02 0.378D-02 0.387D-01 0.257D-01-0.959D-01
 Coeff-Com: -0.268D-01 0.100D+00 0.173D+00-0.290D-01-0.108D+01-0.108D+00
 Coeff-Com:  0.201D+01
 Coeff:      0.114D-06-0.108D-05 0.156D-05 0.813D-05 0.516D-03 0.133D-02
 Coeff:     -0.396D-02-0.745D-02 0.378D-02 0.387D-01 0.257D-01-0.959D-01
 Coeff:     -0.268D-01 0.100D+00 0.173D+00-0.290D-01-0.108D+01-0.108D+00
 Coeff:      0.201D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.13D-06 MaxDP=1.19D-03 DE=-2.93D-08 OVMax= 2.10D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.00D-06    CP:  1.15D+00 -4.76D-03  2.53D-01  1.03D+00  9.75D-01
                    CP:  1.47D+00  1.86D+00  1.94D+00  1.56D+00  2.31D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.18D+00  3.00D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.57717979777     Delta-E=       -0.000000030892 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57717979777     IErMin=20 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-09 BMatP= 5.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-07-0.155D-05 0.107D-04-0.562D-05 0.395D-04 0.554D-04
 Coeff-Com: -0.712D-03-0.140D-02-0.166D-02 0.288D-02 0.148D-01 0.195D-03
 Coeff-Com: -0.245D-01-0.202D-01 0.322D-01 0.260D+00-0.141D+00-0.625D+00
 Coeff-Com:  0.105D-01 0.149D+01
 Coeff:      0.229D-07-0.155D-05 0.107D-04-0.562D-05 0.395D-04 0.554D-04
 Coeff:     -0.712D-03-0.140D-02-0.166D-02 0.288D-02 0.148D-01 0.195D-03
 Coeff:     -0.245D-01-0.202D-01 0.322D-01 0.260D+00-0.141D+00-0.625D+00
 Coeff:      0.105D-01 0.149D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.93D-06 MaxDP=5.80D-04 DE=-3.09D-08 OVMax= 1.44D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57717980679     Delta-E=       -0.000000009015 Rises=F Damp=F
 DIIS: error= 5.84D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57717980679     IErMin=20 ErrMin= 5.84D-07
 ErrMax= 5.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-10 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-07 0.227D-05 0.607D-05-0.115D-03-0.377D-03 0.877D-03
 Coeff-Com:  0.170D-02-0.109D-02-0.903D-02-0.403D-02 0.234D-01 0.382D-02
 Coeff-Com: -0.311D-01-0.379D-01 0.612D-01 0.258D+00-0.863D-01-0.553D+00
 Coeff-Com:  0.271D+00 0.110D+01
 Coeff:     -0.487D-07 0.227D-05 0.607D-05-0.115D-03-0.377D-03 0.877D-03
 Coeff:      0.170D-02-0.109D-02-0.903D-02-0.403D-02 0.234D-01 0.382D-02
 Coeff:     -0.311D-01-0.379D-01 0.612D-01 0.258D+00-0.863D-01-0.553D+00
 Coeff:      0.271D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=3.34D-04 DE=-9.01D-09 OVMax= 5.14D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.00D+00
 E= -2747.57717980820     Delta-E=       -0.000000001408 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57717980820     IErMin=20 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.65D-11 BMatP= 4.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-07-0.914D-05-0.826D-05 0.580D-04 0.145D-03 0.130D-03
 Coeff-Com:  0.375D-04-0.378D-03-0.795D-03-0.485D-03 0.190D-02 0.222D-02
 Coeff-Com: -0.251D-02-0.355D-01 0.196D-01 0.107D+00-0.736D-02-0.290D+00
 Coeff-Com:  0.254D-01 0.118D+01
 Coeff:     -0.141D-07-0.914D-05-0.826D-05 0.580D-04 0.145D-03 0.130D-03
 Coeff:      0.375D-04-0.378D-03-0.795D-03-0.485D-03 0.190D-02 0.222D-02
 Coeff:     -0.251D-02-0.355D-01 0.196D-01 0.107D+00-0.736D-02-0.290D+00
 Coeff:      0.254D-01 0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.80D-07 MaxDP=1.40D-04 DE=-1.41D-09 OVMax= 1.45D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  1.00D+00  1.34D+00
 E= -2747.57717980824     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57717980824     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-11 BMatP= 9.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-05 0.141D-04 0.976D-04-0.154D-03-0.366D-03 0.187D-04
 Coeff-Com:  0.158D-02 0.123D-02-0.378D-02-0.195D-02 0.582D-02 0.791D-02
 Coeff-Com: -0.908D-02-0.591D-01 0.157D-01 0.134D+00-0.704D-01-0.299D+00
 Coeff-Com:  0.607D-01 0.122D+01
 Coeff:     -0.735D-05 0.141D-04 0.976D-04-0.154D-03-0.366D-03 0.187D-04
 Coeff:      0.158D-02 0.123D-02-0.378D-02-0.195D-02 0.582D-02 0.791D-02
 Coeff:     -0.908D-02-0.591D-01 0.157D-01 0.134D+00-0.704D-01-0.299D+00
 Coeff:      0.607D-01 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=2.93D-05 DE=-4.55D-11 OVMax= 6.07D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.44D+00  1.25D+00
 E= -2747.57717980841     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 9.58D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57717980841     IErMin=20 ErrMin= 9.58D-08
 ErrMax= 9.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.44D-12 BMatP= 2.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-05 0.170D-04-0.836D-04-0.149D-03-0.479D-04 0.480D-03
 Coeff-Com:  0.589D-03-0.600D-03-0.117D-02 0.801D-03 0.226D-02 0.741D-02
 Coeff-Com: -0.207D-01-0.224D-01 0.394D-01 0.520D-01-0.976D-01-0.274D+00
 Coeff-Com:  0.380D+00 0.933D+00
 Coeff:      0.567D-05 0.170D-04-0.836D-04-0.149D-03-0.479D-04 0.480D-03
 Coeff:      0.589D-03-0.600D-03-0.117D-02 0.801D-03 0.226D-02 0.741D-02
 Coeff:     -0.207D-01-0.224D-01 0.394D-01 0.520D-01-0.976D-01-0.274D+00
 Coeff:      0.380D+00 0.933D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.54D-05 DE=-1.73D-10 OVMax= 2.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00  1.47D+00  1.08D+00  1.21D+00
 E= -2747.57717980836     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 7.77D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57717980841     IErMin=20 ErrMin= 7.77D-08
 ErrMax= 7.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-12 BMatP= 9.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-05-0.867D-05-0.731D-05 0.148D-04 0.283D-04-0.576D-04
 Coeff-Com: -0.282D-04 0.201D-03-0.953D-04-0.420D-03 0.112D-02 0.179D-02
 Coeff-Com: -0.375D-02-0.788D-02 0.179D-01 0.239D-01-0.695D-01-0.165D+00
 Coeff-Com:  0.262D+00 0.940D+00
 Coeff:     -0.525D-05-0.867D-05-0.731D-05 0.148D-04 0.283D-04-0.576D-04
 Coeff:     -0.282D-04 0.201D-03-0.953D-04-0.420D-03 0.112D-02 0.179D-02
 Coeff:     -0.375D-02-0.788D-02 0.179D-01 0.239D-01-0.695D-01-0.165D+00
 Coeff:      0.262D+00 0.940D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=9.58D-08 MaxDP=1.32D-05 DE= 5.46D-11 OVMax= 1.58D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.48D+00  8.92D-01  1.20D+00  1.67D+00
 E= -2747.57717980841     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 6.51D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57717980841     IErMin=20 ErrMin= 6.51D-08
 ErrMax= 6.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-12 BMatP= 3.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-04 0.351D-04 0.212D-04-0.814D-04-0.112D-03 0.158D-05
 Coeff-Com:  0.315D-03-0.180D-03-0.613D-03-0.230D-02 0.695D-02 0.835D-02
 Coeff-Com: -0.153D-01-0.191D-01 0.381D-01 0.113D+00-0.155D+00-0.389D+00
 Coeff-Com: -0.381D-01 0.145D+01
 Coeff:      0.243D-04 0.351D-04 0.212D-04-0.814D-04-0.112D-03 0.158D-05
 Coeff:      0.315D-03-0.180D-03-0.613D-03-0.230D-02 0.695D-02 0.835D-02
 Coeff:     -0.153D-01-0.191D-01 0.381D-01 0.113D+00-0.155D+00-0.389D+00
 Coeff:     -0.381D-01 0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=5.31D-08 MaxDP=7.51D-06 DE=-4.73D-11 OVMax= 2.25D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.47D+00  8.13D-01  1.41D+00  1.88D+00
                    CP:  1.60D+00
 E= -2747.57717980833     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 5.15D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57717980841     IErMin=20 ErrMin= 5.15D-08
 ErrMax= 5.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-12 BMatP= 2.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-05 0.123D-05 0.200D-04 0.661D-04-0.255D-04-0.209D-03
 Coeff-Com: -0.790D-06 0.415D-03 0.875D-03-0.194D-02-0.944D-03 0.363D-02
 Coeff-Com: -0.272D-02-0.103D-01 0.250D-01 0.768D-01-0.128D+00-0.483D+00
 Coeff-Com:  0.262D-01 0.149D+01
 Coeff:      0.312D-05 0.123D-05 0.200D-04 0.661D-04-0.255D-04-0.209D-03
 Coeff:     -0.790D-06 0.415D-03 0.875D-03-0.194D-02-0.944D-03 0.363D-02
 Coeff:     -0.272D-02-0.103D-01 0.250D-01 0.768D-01-0.128D+00-0.483D+00
 Coeff:      0.262D-01 0.149D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=3.23D-06 DE= 7.28D-11 OVMax= 2.48D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.04D-09    CP:  1.00D+00  1.48D+00  7.65D-01  1.48D+00  2.03D+00
                    CP:  2.09D+00  1.52D+00
 E= -2747.57717980837     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.57717980841     IErMin=20 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.90D-13 BMatP= 1.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-04-0.835D-04-0.112D-03 0.251D-03 0.108D-03 0.908D-04
 Coeff-Com: -0.265D-03-0.115D-02-0.188D-02 0.979D-03 0.836D-02-0.955D-03
 Coeff-Com: -0.263D-01-0.413D-01 0.126D+00 0.207D+00-0.136D+00-0.117D+01
 Coeff-Com:  0.357D+00 0.168D+01
 Coeff:     -0.267D-04-0.835D-04-0.112D-03 0.251D-03 0.108D-03 0.908D-04
 Coeff:     -0.265D-03-0.115D-02-0.188D-02 0.979D-03 0.836D-02-0.955D-03
 Coeff:     -0.263D-01-0.413D-01 0.126D+00 0.207D+00-0.136D+00-0.117D+01
 Coeff:      0.357D+00 0.168D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=4.17D-06 DE=-3.46D-11 OVMax= 3.61D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.50D+00  7.22D-01  1.54D+00  2.28D+00
                    CP:  2.68D+00  2.10D+00  2.15D+00
 E= -2747.57717980843     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57717980843     IErMin=20 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-13 BMatP= 7.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04-0.100D-03 0.723D-04 0.164D-03 0.103D-03-0.354D-03
 Coeff-Com: -0.132D-02 0.862D-03 0.180D-02 0.668D-03-0.151D-02-0.373D-02
 Coeff-Com: -0.157D-01 0.811D-02 0.103D+00 0.125D+00-0.328D+00-0.469D+00
 Coeff-Com:  0.465D+00 0.112D+01
 Coeff:     -0.249D-04-0.100D-03 0.723D-04 0.164D-03 0.103D-03-0.354D-03
 Coeff:     -0.132D-02 0.862D-03 0.180D-02 0.668D-03-0.151D-02-0.373D-02
 Coeff:     -0.157D-01 0.811D-02 0.103D+00 0.125D+00-0.328D+00-0.469D+00
 Coeff:      0.465D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=3.18D-06 DE=-5.82D-11 OVMax= 1.77D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.89D-09    CP:  1.00D+00  1.51D+00  7.19D-01  1.54D+00  2.30D+00
                    CP:  2.88D+00  2.07D+00  3.00D+00  1.46D+00
 E= -2747.57717980840     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 4.71D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57717980843     IErMin=20 ErrMin= 4.71D-09
 ErrMax= 4.71D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-14 BMatP= 2.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-05-0.112D-04 0.157D-04-0.219D-04-0.129D-03-0.117D-03
 Coeff-Com:  0.139D-02 0.353D-03-0.317D-02-0.319D-03 0.872D-02 0.818D-02
 Coeff-Com: -0.445D-01-0.256D-01 0.103D+00 0.244D+00-0.355D+00-0.291D+00
 Coeff-Com:  0.501D+00 0.853D+00
 Coeff:      0.944D-05-0.112D-04 0.157D-04-0.219D-04-0.129D-03-0.117D-03
 Coeff:      0.139D-02 0.353D-03-0.317D-02-0.319D-03 0.872D-02 0.818D-02
 Coeff:     -0.445D-01-0.256D-01 0.103D+00 0.244D+00-0.355D+00-0.291D+00
 Coeff:      0.501D+00 0.853D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=2.32D-06 DE= 2.46D-11 OVMax= 6.02D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.00D+00  1.51D+00  7.15D-01  1.52D+00  2.32D+00
                    CP:  2.91D+00  1.94D+00  3.00D+00  1.67D+00  1.56D+00
 E= -2747.57717980838     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 3.28D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57717980843     IErMin=20 ErrMin= 3.28D-09
 ErrMax= 3.28D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-14 BMatP= 6.30D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04-0.174D-04-0.314D-04-0.171D-04 0.278D-03 0.192D-03
 Coeff-Com: -0.561D-03-0.617D-03 0.106D-02 0.144D-02-0.446D-03-0.629D-02
 Coeff-Com: -0.506D-02 0.662D-02 0.546D-01-0.158D-01-0.874D-01-0.219D-01
 Coeff-Com:  0.158D+00 0.916D+00
 Coeff:      0.147D-04-0.174D-04-0.314D-04-0.171D-04 0.278D-03 0.192D-03
 Coeff:     -0.561D-03-0.617D-03 0.106D-02 0.144D-02-0.446D-03-0.629D-02
 Coeff:     -0.506D-02 0.662D-02 0.546D-01-0.158D-01-0.874D-01-0.219D-01
 Coeff:      0.158D+00 0.916D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=5.53D-09 MaxDP=8.59D-07 DE= 2.00D-11 OVMax= 1.19D-07

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2747.57717981     A.U. after   31 cycles
            NFock= 31  Conv=0.55D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739259197745D+03 PE=-9.696219546611D+03 EE= 2.614715729537D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul 15 11:06:10 2021, MaxMem=  4294967296 cpu:      5631.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12178935D+03


 **** Warning!!: The largest beta MO coefficient is  0.13115421D+03

 Leave Link  801 at Thu Jul 15 11:06:11 2021, MaxMem=  4294967296 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 11:06:15 2021, MaxMem=  4294967296 cpu:        51.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 11:06:15 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 11:11:34 2021, MaxMem=  4294967296 cpu:      4732.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.20D+00 5.26D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-03 5.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.45D-05 5.09D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-07 3.98D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-09 4.52D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-11 3.62D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-13 2.43D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-15 4.75D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-16 1.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 11:32:07 2021, MaxMem=  4294967296 cpu:     18931.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul 15 11:32:24 2021, MaxMem=  4294967296 cpu:       254.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 11:32:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 11:36:28 2021, MaxMem=  4294967296 cpu:      3655.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.07784942D+00 5.60689350D+00-4.66662742D+00
 Polarizability= 1.68501681D+02-1.69606599D+00 1.62814262D+02
                -3.91080790D+00-5.30655899D+00 1.30755587D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000896806    0.000034288    0.000046867
      2        6           0.002517983    0.000119731   -0.000234377
      3        1          -0.000008711   -0.000657071    0.000388280
      4        1           0.000258229   -0.000226968   -0.000310972
      5        1           0.000461087   -0.000192800    0.001264678
      6        6           0.004288681    0.004595266   -0.001157722
      7        8          -0.003697636   -0.003672846    0.002230782
      8        8          -0.000923807    0.000302792    0.000813591
      9        1          -0.000910719    0.000733390    0.000081369
     10        7          -0.010316643   -0.007288936    0.013726151
     11        1           0.000451284   -0.001160757   -0.000490315
     12        1           0.002405793    0.001950976    0.003494384
     13        1           0.000514629   -0.004033780    0.000835940
     14        1          -0.000295620    0.002517572   -0.001198797
     15        6           0.000295314   -0.000224910   -0.002158252
     16        1          -0.000095666    0.000125094    0.000223038
     17        1           0.000467043    0.000065777    0.000404033
     18        6          -0.000033518    0.000396830    0.000236448
     19        1           0.000547186    0.000574929   -0.000169584
     20        8           0.002120578    0.006463570   -0.008384957
     21        6           0.001466336    0.000103149   -0.003032317
     22        7          -0.002021715   -0.000988084   -0.000752376
     23        1           0.000299063   -0.001038986    0.000100342
     24        8           0.000104961    0.000816705    0.000440804
     25        1          -0.000611433    0.000010861    0.000023085
     26        1           0.000041671   -0.000442344    0.000053958
     27       29           0.002735498    0.001507549   -0.007038664
     28       17          -0.000956675   -0.000390997    0.000564584
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013726151 RMS     0.002856705
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 11:36:28 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.074908428 RMS     0.009648860
 Search for a local minimum.
 Step number  32 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .96489D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0
 ITU=  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.80128.
 Iteration  1 RMS(Cart)=  0.22885220 RMS(Int)=  0.01621307
 Iteration  2 RMS(Cart)=  0.09139420 RMS(Int)=  0.00169190
 Iteration  3 RMS(Cart)=  0.00337776 RMS(Int)=  0.00004918
 Iteration  4 RMS(Cart)=  0.00000445 RMS(Int)=  0.00004915
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004915
 ITry= 1 IFail=0 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89121   0.00062  -0.00252   0.00000  -0.00252   2.88868
    R2        2.04756   0.00043   0.00089   0.00000   0.00089   2.04845
    R3        2.05118  -0.00038  -0.00153   0.00000  -0.00153   2.04965
    R4        2.05165  -0.00118  -0.00036   0.00000  -0.00036   2.05129
    R5        2.86692   0.00041  -0.00796   0.00000  -0.00796   2.85897
    R6        2.77838  -0.00604   0.00033   0.00000   0.00033   2.77870
    R7        2.05243  -0.00031   0.00080   0.00000   0.00080   2.05323
    R8        2.30473   0.01599  -0.00001   0.00000  -0.00001   2.30471
    R9        2.46133  -0.00152  -0.00068   0.00000  -0.00068   2.46065
   R10        3.80559   0.00928  -0.00813   0.00000  -0.00813   3.79746
   R11        1.81528  -0.00009  -0.00010   0.00000  -0.00010   1.81518
   R12        1.91366  -0.00049  -0.00234   0.00000  -0.00234   1.91132
   R13        1.90892  -0.00391  -0.00081   0.00000  -0.00081   1.90811
   R14        2.05771  -0.00031  -0.00095   0.00000  -0.00095   2.05676
   R15        2.88208  -0.00002  -0.00288   0.00000  -0.00288   2.87920
   R16        3.88181  -0.00064  -0.00732   0.00000  -0.00730   3.87451
   R17        2.88126  -0.00002  -0.00410   0.00000  -0.00409   2.87717
   R18        2.77448   0.00315   0.00401   0.00000   0.00403   2.77851
   R19        2.04866   0.00014   0.00052   0.00000   0.00052   2.04918
   R20        2.05121   0.00027   0.00115   0.00000   0.00115   2.05236
   R21        2.05213  -0.00011  -0.00018   0.00000  -0.00018   2.05195
   R22        1.91278  -0.00005   0.00063   0.00000   0.00057   1.91335
   R23        3.04440   0.00046   0.00177   0.00000   0.00176   3.04616
   R24        2.28705  -0.00033   0.00084   0.00000   0.00086   2.28791
   R25        4.24819   0.00988  -0.00102   0.00000  -0.00102   4.24717
   R26        2.48058   0.00027  -0.00098   0.00000  -0.00098   2.47959
   R27        1.91002  -0.00058  -0.00066   0.00000  -0.00065   1.90937
   R28        3.87142   0.00290  -0.01755   0.00000  -0.01757   3.85385
   R29        1.81279  -0.00039  -0.00039   0.00000  -0.00039   1.81240
   R30        4.26986   0.00001   0.04382   0.00000   0.04382   4.31369
    A1        1.95042  -0.00119  -0.00601   0.00000  -0.00601   1.94441
    A2        1.89745   0.00036   0.00434   0.00000   0.00434   1.90179
    A3        1.92396   0.00108   0.00936   0.00000   0.00936   1.93332
    A4        1.88172   0.00018  -0.00015   0.00000  -0.00015   1.88157
    A5        1.90277  -0.00005  -0.00504   0.00000  -0.00505   1.89772
    A6        1.90667  -0.00040  -0.00271   0.00000  -0.00270   1.90397
    A7        1.90938  -0.00486   0.01032   0.00000   0.01033   1.91970
    A8        1.91960   0.00973   0.01361   0.00000   0.01363   1.93323
    A9        1.91516   0.00108  -0.00373   0.00000  -0.00374   1.91143
   A10        1.87360   0.00528  -0.00200   0.00000  -0.00196   1.87164
   A11        1.91788  -0.00153  -0.02042   0.00000  -0.02043   1.89746
   A12        1.92777  -0.00964   0.00197   0.00000   0.00199   1.92976
   A13        2.10911   0.04695   0.00829   0.00000   0.00835   2.11746
   A14        2.10064  -0.02420  -0.00808   0.00000  -0.00802   2.09262
   A15        2.07053  -0.02240   0.00180   0.00000   0.00186   2.07239
   A16        2.01538   0.07491   0.01673   0.00000   0.01673   2.03211
   A17        1.99959  -0.00201  -0.00894   0.00000  -0.00894   1.99064
   A18        1.91494  -0.00432   0.00626   0.00000   0.00626   1.92120
   A19        1.92376  -0.00220  -0.00901   0.00000  -0.00901   1.91475
   A20        1.84653   0.00068  -0.00309   0.00000  -0.00309   1.84344
   A21        1.91368  -0.00139  -0.01004   0.00000  -0.01001   1.90367
   A22        2.29872   0.00089   0.01966   0.00000   0.01973   2.31845
   A23        1.83986   0.00064  -0.01053   0.00000  -0.01056   1.82930
   A24        1.86768   0.00038   0.00686   0.00000   0.00682   1.87450
   A25        1.56383   0.00060   0.01802   0.00000   0.01795   1.58178
   A26        1.98542   0.00009   0.01400   0.00000   0.01397   1.99939
   A27        1.95994   0.00086   0.00700   0.00000   0.00703   1.96696
   A28        1.85269  -0.00093  -0.02399   0.00000  -0.02395   1.82874
   A29        1.88993  -0.00057  -0.00866   0.00000  -0.00862   1.88131
   A30        1.90528  -0.00009  -0.00119   0.00000  -0.00118   1.90410
   A31        1.96077  -0.00084  -0.01053   0.00000  -0.01053   1.95024
   A32        1.93796   0.00065   0.00916   0.00000   0.00915   1.94711
   A33        1.86212   0.00030  -0.00157   0.00000  -0.00156   1.86055
   A34        1.89645  -0.00024  -0.00218   0.00000  -0.00218   1.89427
   A35        1.89879   0.00021   0.00600   0.00000   0.00599   1.90479
   A36        1.15597   0.00120   0.00421   0.00000   0.00420   1.16017
   A37        1.95586   0.00236   0.00422   0.00000   0.00429   1.96015
   A38        2.13402  -0.00126  -0.00718   0.00000  -0.00712   2.12690
   A39        2.06796   0.00026   0.00568   0.00000   0.00565   2.07361
   A40        2.08030   0.00101   0.00150   0.00000   0.00147   2.08177
   A41        1.90385   0.00058   0.00338   0.00000   0.00336   1.90721
   A42        2.00092   0.00294   0.00501   0.00000   0.00506   2.00598
   A43        1.80011   0.00003  -0.00343   0.00000  -0.00351   1.79660
   A44        1.97921  -0.00205   0.00101   0.00000   0.00101   1.98022
   A45        1.98880  -0.00037  -0.00275   0.00000  -0.00275   1.98604
   A46        1.67741   0.00939  -0.03217   0.00000  -0.03212   1.64529
   A47        1.63352  -0.00558  -0.00134   0.00000  -0.00098   1.63255
   A48        1.34536  -0.00356  -0.00406   0.00000  -0.00405   1.34130
   A49        1.92933  -0.00568  -0.06803   0.00000  -0.06799   1.86133
   A50        1.62976  -0.00336  -0.00661   0.00000  -0.00643   1.62333
   A51        3.02276   0.00584  -0.03623   0.00000  -0.03618   2.98659
   A52        3.22785  -0.00688  -0.01262   0.00000  -0.01281   3.21504
    D1       -1.02701   0.00436   0.00456   0.00000   0.00455  -1.02246
    D2       -3.08084  -0.00490  -0.00759   0.00000  -0.00758  -3.08842
    D3        1.07830   0.00011  -0.01648   0.00000  -0.01648   1.06182
    D4       -3.10182   0.00463   0.00563   0.00000   0.00562  -3.09621
    D5        1.12754  -0.00463  -0.00652   0.00000  -0.00651   1.12102
    D6       -0.99651   0.00038  -0.01541   0.00000  -0.01542  -1.01193
    D7        1.09185   0.00424   0.00053   0.00000   0.00052   1.09237
    D8       -0.96198  -0.00501  -0.01163   0.00000  -0.01161  -0.97359
    D9       -3.08602   0.00000  -0.02051   0.00000  -0.02051  -3.10654
   D10       -1.77657   0.00165  -0.05646   0.00000  -0.05646  -1.83303
   D11        1.28192   0.00544  -0.01483   0.00000  -0.01483   1.26709
   D12        0.30589   0.01366  -0.03540   0.00000  -0.03539   0.27050
   D13       -2.91881   0.01745   0.00623   0.00000   0.00624  -2.91256
   D14        2.40296   0.00432  -0.04557   0.00000  -0.04559   2.35737
   D15       -0.82174   0.00811  -0.00395   0.00000  -0.00396  -0.82569
   D16       -2.47669   0.00297  -0.02152   0.00000  -0.02152  -2.49821
   D17       -0.45003  -0.00001  -0.02685   0.00000  -0.02685  -0.47688
   D18        1.73060   0.00027  -0.04055   0.00000  -0.04055   1.69005
   D19       -2.52592  -0.00271  -0.04589   0.00000  -0.04588  -2.57180
   D20       -0.36018   0.00444  -0.01582   0.00000  -0.01583  -0.37600
   D21        1.66649   0.00145  -0.02115   0.00000  -0.02116   1.64533
   D22       -0.19690   0.03368   0.13552   0.00000   0.13549  -0.06141
   D23        3.02639   0.03011   0.09477   0.00000   0.09480   3.12119
   D24        0.09602  -0.00318  -0.02662   0.00000  -0.02664   0.06938
   D25       -3.12686   0.00381   0.01422   0.00000   0.01424  -3.11261
   D26        1.38405   0.02635   0.28318   0.00000   0.28321   1.66726
   D27       -2.95973   0.02085   0.21139   0.00000   0.21136  -2.74837
   D28       -1.18736  -0.00004  -0.01932   0.00000  -0.01934  -1.20670
   D29        0.87454  -0.00024  -0.02840   0.00000  -0.02842   0.84612
   D30        3.00541  -0.00009  -0.02155   0.00000  -0.02157   2.98384
   D31        1.16442   0.00078   0.00815   0.00000   0.00819   1.17260
   D32       -3.05687   0.00058  -0.00092   0.00000  -0.00089  -3.05776
   D33       -0.92600   0.00072   0.00592   0.00000   0.00596  -0.92004
   D34        3.04082   0.00005  -0.00789   0.00000  -0.00789   3.03292
   D35       -1.18047  -0.00016  -0.01696   0.00000  -0.01698  -1.19744
   D36        0.95040  -0.00001  -0.01012   0.00000  -0.01012   0.94028
   D37        0.88649   0.00006  -0.01304   0.00000  -0.01304   0.87345
   D38        2.94840  -0.00015  -0.02211   0.00000  -0.02213   2.92627
   D39       -1.20392   0.00000  -0.01527   0.00000  -0.01527  -1.21919
   D40        0.09552  -0.00109   0.05436   0.00000   0.05424   0.14976
   D41       -1.93550  -0.00011   0.04109   0.00000   0.04117  -1.89433
   D42        2.34632  -0.00028   0.02417   0.00000   0.02421   2.37053
   D43        1.69166   0.00143  -0.04396   0.00000  -0.04403   1.64763
   D44       -1.40376   0.00095  -0.04410   0.00000  -0.04415  -1.44791
   D45       -2.49435   0.00019  -0.05551   0.00000  -0.05555  -2.54989
   D46        0.69342  -0.00029  -0.05564   0.00000  -0.05567   0.63775
   D47       -0.80372   0.00047  -0.04192   0.00000  -0.04195  -0.84567
   D48        2.38404  -0.00001  -0.04206   0.00000  -0.04207   2.34198
   D49       -0.30237   0.00094  -0.04295   0.00000  -0.04295  -0.34532
   D50        2.88539   0.00046  -0.04308   0.00000  -0.04307   2.84232
   D51        0.71921   0.00023   0.04892   0.00000   0.04893   0.76814
   D52       -1.52170   0.00017   0.04050   0.00000   0.04050  -1.48120
   D53       -1.38148   0.00119   0.05261   0.00000   0.05260  -1.32888
   D54        2.66080   0.00113   0.04419   0.00000   0.04417   2.70497
   D55        2.69483   0.00088   0.03599   0.00000   0.03597   2.73081
   D56        0.45393   0.00082   0.02757   0.00000   0.02754   0.48147
   D57        0.01611  -0.00081   0.03914   0.00000   0.03909   0.05520
   D58        3.11122  -0.00034   0.03938   0.00000   0.03932  -3.13265
   D59       -2.86560  -0.00625  -0.02910   0.00000  -0.02925  -2.89485
   D60        0.18973   0.00063  -0.01649   0.00000  -0.01644   0.17329
   D61        1.73915  -0.00304  -0.00880   0.00000  -0.00863   1.73052
   D62       -0.05228   0.00019  -0.02199   0.00000  -0.02199  -0.07428
   D63        3.13403  -0.00021  -0.02188   0.00000  -0.02187   3.11216
   D64       -0.35634  -0.00041  -0.00882   0.00000  -0.00882  -0.36517
   D65       -2.28162   0.00460   0.05946   0.00000   0.05946  -2.22215
   D66        1.74060  -0.00205  -0.01923   0.00000  -0.01922   1.72139
   D67       -0.18467   0.00296   0.04905   0.00000   0.04907  -0.13560
   D68       -2.55877  -0.00196  -0.01892   0.00000  -0.01893  -2.57770
   D69        1.79914   0.00304   0.04936   0.00000   0.04936   1.84850
         Item               Value     Threshold  Converged?
 Maximum Force            0.074908     0.000450     NO 
 RMS     Force            0.009649     0.000300     NO 
 Maximum Displacement     1.283301     0.001800     NO 
 RMS     Displacement     0.310237     0.001200     NO 
 Predicted change in Energy=-9.369325D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 11:36:33 2021, MaxMem=  4294967296 cpu:        65.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.936375    2.073115    1.435795
      2          6           0       -4.033431    1.016489    1.306553
      3          1           0       -1.998081    1.632509    1.752836
      4          1           0       -3.232313    2.798577    2.185824
      5          1           0       -2.780088    2.583377    0.490539
      6          6           0       -3.615854   -0.043579    0.311188
      7          8           0       -4.097772   -0.087058   -0.808318
      8          8           0       -2.691633   -0.904068    0.628819
      9          1           0       -2.377698   -0.825535    1.533216
     10          7           0       -5.279217    1.616846    0.806809
     11          1           0       -4.197581    0.543818    2.271007
     12          1           0       -6.076788    1.184079    1.253549
     13          1           0       -5.316522    2.591324    1.068627
     14          1           0       -5.907109    4.551786   -0.805268
     15          6           0       -6.054458    4.121159   -1.793923
     16          1           0       -7.854497    5.171301   -2.279083
     17          1           0       -6.422405    6.106213   -2.600717
     18          6           0       -6.838969    5.104603   -2.653433
     19          1           0       -7.204002    2.568706   -2.481073
     20          8           0       -4.143747    2.727501   -2.163994
     21          6           0       -4.650672    3.818554   -2.299810
     22          7           0       -6.753678    2.840063   -1.615780
     23          1           0       -7.500127    2.957933   -0.945097
     24          8           0       -3.955662    4.784759   -2.852197
     25          1           0       -6.873867    4.787780   -3.691442
     26          1           0       -4.441070    5.606806   -2.944119
     27         29           0       -5.543517    1.248911   -1.212319
     28         17           0       -6.422815   -0.003061   -2.906468
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528625   0.000000
     3  H    1.083995   2.172855   0.000000
     4  H    1.084628   2.142602   1.752290   0.000000
     5  H    1.085496   2.166075   1.763258   1.767714   0.000000
     6  C    2.491350   1.512900   2.739491   3.426253   2.762529
     7  O    3.324340   2.386344   3.731639   4.247446   3.248775
     8  O    3.094306   2.438911   2.859834   4.052922   3.491306
     9  H    2.953605   2.487143   2.496862   3.780271   3.587446
    10  N    2.468342   1.470427   3.414830   2.736418   2.698120
    11  H    2.151039   1.086524   2.508296   2.454167   3.056002
    12  H    3.268913   2.050903   4.133549   3.400997   3.661755
    13  H    2.463423   2.045248   3.521296   2.373818   2.601489
    14  H    4.471178   4.524244   5.508773   4.378917   3.915611
    15  C    4.934370   4.830784   5.935241   5.054910   4.278439
    16  H    6.898333   6.687286   7.942105   6.850533   6.333860
    17  H    6.686682   6.846842   7.651281   6.635370   5.935715
    18  C    6.414199   6.345488   7.409781   6.460971   5.719760
    19  H    5.813785   5.177645   6.775254   6.132462   5.329325
    20  O    3.852849   3.870973   4.598310   4.444849   2.987789
    21  C    4.465435   4.608515   5.314036   4.813835   3.579217
    22  N    4.946930   4.389214   5.951594   5.182078   4.504651
    23  H    5.222966   4.566959   6.269617   5.295498   4.947737
    24  O    5.174826   5.612585   5.913978   5.463498   4.171563
    25  H    7.011548   6.875367   7.960477   7.194450   6.253590
    26  H    5.825352   6.269402   6.620017   5.971898   4.867942
    27  Cu   3.806443   2.946031   4.637824   4.392096   3.509567
    28  Cl   5.943148   4.949564   6.630420   6.630227   5.612376
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219602   0.000000
     8  O    1.302120   2.170276   0.000000
     9  H    1.907312   2.997797   0.960550   0.000000
    10  N    2.401963   2.628257   3.616943   3.861567   0.000000
    11  H    2.127047   3.144870   2.657260   2.394041   2.113102
    12  H    2.907126   3.127873   4.026154   4.219008   1.011427
    13  H    3.226252   3.490273   4.393318   4.530724   1.009727
    14  H    5.254874   4.979215   6.493245   6.844036   3.406892
    15  C    5.265294   4.744378   6.513922   7.004156   3.692748
    16  H    7.202122   6.627704   8.486529   8.971677   5.365533
    17  H    7.360425   6.853701   8.572783   9.027635   5.750872
    18  C    6.758789   6.154019   8.004855   8.520417   5.154663
    19  H    5.243620   4.415863   6.487916   7.136427   3.926958
    20  O    3.752877   3.124374   4.805907   5.423316   3.368756
    21  C    4.775377   4.217113   5.892186   6.436308   3.859231
    22  N    4.677022   4.034088   5.962965   6.519355   3.088565
    23  H    5.067040   4.568008   6.365051   6.833443   3.130515
    24  O    5.782328   5.285095   6.788077   7.293642   5.017548
    25  H    7.069492   6.307388   8.279666   8.889426   5.729921
    26  H    6.573040   6.090943   7.630066   8.104261   5.540012
    27  Cu   2.776236   2.009529   4.019745   4.675863   2.069325
    28  Cl   4.270126   3.132907   5.218408   6.062196   4.209553
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.230824   0.000000
    13  H    2.624886   1.610137   0.000000
    14  H    5.333831   3.950819   2.775552   0.000000
    15  C    5.724423   4.232496   3.328534   1.088389   0.000000
    16  H    7.449158   5.615842   4.929986   2.519574   2.139701
    17  H    7.721643   6.261168   5.200145   2.430105   2.174107
    18  C    7.213030   5.587123   4.742167   2.142355   1.523607
    19  H    5.976705   4.139469   4.020381   2.902217   2.050302
    20  O    4.943744   4.218816   3.441481   2.878125   2.393753
    21  C    5.641059   4.647648   3.646344   2.085647   1.522533
    22  N    5.187821   3.381348   3.055050   2.074513   1.470323
    23  H    5.203660   3.163304   2.992927   2.257792   2.040480
    24  O    6.655172   5.858432   4.694248   2.837665   2.442387
    25  H    7.792594   6.170489   5.468821   3.052919   2.171726
    26  H    7.272597   6.313201   5.095261   2.799468   2.476513
    27  Cu   3.800297   2.523705   2.656373   3.347667   2.974749
    28  Cl   5.661889   4.339905   4.874023   5.042582   4.287497
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740229   0.000000
    18  C    1.084382   1.086060   0.000000
    19  H    2.690250   3.624799   2.567827   0.000000
    20  O    4.444668   4.098622   3.626898   3.080733   0.000000
    21  C    3.477766   2.909119   2.562737   2.848591   1.210708
    22  N    2.662037   3.427474   2.492417   1.012501   2.669261
    23  H    2.608466   3.716750   2.822009   1.611959   3.578282
    24  O    3.959646   2.809681   2.907795   3.949727   2.177454
    25  H    1.761670   1.769679   1.085844   2.549172   3.745851
    26  H    3.504771   2.071960   2.467108   4.132585   2.997898
    27  Cu   4.675870   5.127717   4.315248   2.471600   2.247504
    28  Cl   5.405308   6.116921   5.130833   2.721250   3.633372
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.418259   0.000000
    23  H    3.270369   1.010393   0.000000
    24  O    1.312144   3.624840   4.420131   0.000000
    25  H    2.796182   2.848933   3.359011   3.036489   0.000000
    26  H    1.912306   3.842851   4.513363   0.959080   2.673536
    27  Cu   2.929654   2.039372   2.611606   4.208646   4.521004
    28  Cl   4.255968   3.139858   3.711478   5.386373   4.875633
                   26         27         28
    26  H    0.000000
    27  Cu   4.817237   0.000000
    28  Cl   5.949735   2.282705   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.95D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.158358    2.506641   -0.204178
      2          6           0       -2.370325    1.119623   -0.810764
      3          1           0       -3.043823    2.849219    0.318926
      4          1           0       -1.950427    3.212007   -1.001449
      5          1           0       -1.324062    2.499707    0.490230
      6          6           0       -2.725368    0.128641    0.275865
      7          8           0       -1.914806   -0.689422    0.677353
      8          8           0       -3.901632    0.169906    0.832835
      9          1           0       -4.494197    0.820934    0.448534
     10          7           0       -1.138849    0.638206   -1.454085
     11          1           0       -3.185751    1.157780   -1.527812
     12          1           0       -1.364913    0.120868   -2.293276
     13          1           0       -0.584875    1.424812   -1.760536
     14          1           0        2.116394    1.594898   -1.145798
     15          6           0        2.438692    0.746306   -0.545292
     16          1           0        4.211731    0.290881   -1.653101
     17          1           0        4.454714    1.557966   -0.485260
     18          6           0        3.952531    0.609070   -0.649380
     19          1           0        2.217296   -1.280278   -0.763643
     20          8           0        0.865061    0.615119    1.253743
     21          6           0        1.925269    1.044269    0.856751
     22          7           0        1.725964   -0.439901   -1.042064
     23          1           0        1.739261   -0.438209   -2.052368
     24          8           0        2.631172    1.830410    1.634829
     25          1           0        4.336176   -0.123152    0.054697
     26          1           0        3.467427    2.103435    1.252770
     27         29           0       -0.134930   -0.717045   -0.255107
     28         17           0        0.317365   -2.865889    0.368303
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6844007      0.3817594      0.3002054
 Leave Link  202 at Thu Jul 15 11:36:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1576.9135786812 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2169
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.53D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    291.168 Ang**2
 GePol: Cavity volume                                =    304.614 Ang**3
 Leave Link  301 at Thu Jul 15 11:36:33 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.09D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 11:36:35 2021, MaxMem=  4294967296 cpu:        29.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 11:36:35 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974    0.002129    0.006347    0.002784 Ang=   0.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999605   -0.010840   -0.022366   -0.013102 Ang=  -3.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.99D-01
 Max alpha theta= 11.034 degrees.
 Max  beta theta= 12.309 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 11:36:59 2021, MaxMem=  4294967296 cpu:       339.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14113683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.55D-15 for   2164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   1715    157.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2164.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.07D-09 for   1865   1835.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for     58.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.45D-15 for   1352    325.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    496.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.11D-16 for   2161   2094.
 E= -2747.58363248836    
 DIIS: error= 9.73D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58363248836     IErMin= 1 ErrMin= 9.73D-03
 ErrMax= 9.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.73D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.532 Goal=   None    Shift=    0.000
 Gap=   223.419 Goal=   None    Shift=    0.000
 GapD=  102.532 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.02D-03 MaxDP=5.49D-01              OVMax= 1.42D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.61D-03    CP:  1.04D+00
 E= -2747.58507875833     Delta-E=       -0.001446269968 Rises=F Damp=F
 DIIS: error= 3.03D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58507875833     IErMin= 2 ErrMin= 3.03D-04
 ErrMax= 3.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 1.20D-01
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03
 Coeff-Com:  0.410D-02 0.996D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.409D-02 0.996D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.09D-03 MaxDP=1.23D-01 DE=-1.45D-03 OVMax= 2.98D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.73D-04    CP:  1.04D+00  8.50D-01
 E= -2747.58504742445     Delta-E=        0.000031333875 Rises=F Damp=F
 DIIS: error= 4.95D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58507875833     IErMin= 2 ErrMin= 3.03D-04
 ErrMax= 4.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 4.80D-04
 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01
 Coeff-Com: -0.108D-02 0.598D+00 0.403D+00
 Coeff-En:   0.000D+00 0.584D+00 0.416D+00
 Coeff:     -0.335D-03 0.588D+00 0.412D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.68D-04 MaxDP=7.79D-02 DE= 3.13D-05 OVMax= 1.80D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.52D-05    CP:  1.04D+00  9.70D-01  4.51D-01
 E= -2747.58515790597     Delta-E=       -0.000110481515 Rises=F Damp=F
 DIIS: error= 5.38D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58515790597     IErMin= 4 ErrMin= 5.38D-05
 ErrMax= 5.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 4.80D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-03 0.203D+00 0.169D+00 0.628D+00
 Coeff:     -0.620D-03 0.203D+00 0.169D+00 0.628D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.23D-05 MaxDP=7.26D-03 DE=-1.10D-04 OVMax= 3.36D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  1.04D+00  9.67D-01  4.99D-01  9.59D-01
 E= -2747.58515991441     Delta-E=       -0.000002008444 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58515991441     IErMin= 5 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-05-0.481D-01-0.211D-01 0.253D+00 0.816D+00
 Coeff:      0.658D-05-0.481D-01-0.211D-01 0.253D+00 0.816D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=3.63D-03 DE=-2.01D-06 OVMax= 3.93D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  1.04D+00  9.72D-01  4.86D-01  1.08D+00  1.24D+00
 E= -2747.58516083004     Delta-E=       -0.000000915632 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58516083004     IErMin= 6 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.408D-04-0.303D-01-0.177D-01 0.485D-01 0.290D+00 0.709D+00
 Coeff:      0.408D-04-0.303D-01-0.177D-01 0.485D-01 0.290D+00 0.709D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.57D-06 MaxDP=1.10D-03 DE=-9.16D-07 OVMax= 2.85D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  1.04D+00  9.71D-01  4.88D-01  1.12D+00  1.36D+00
                    CP:  1.33D+00
 E= -2747.58516125726     Delta-E=       -0.000000427222 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58516125726     IErMin= 7 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 3.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.283D-01 0.137D-01-0.117D+00-0.427D+00-0.210D+00
 Coeff-Com:  0.171D+01
 Coeff:     -0.138D-04 0.283D-01 0.137D-01-0.117D+00-0.427D+00-0.210D+00
 Coeff:      0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.81D-05 MaxDP=3.86D-03 DE=-4.27D-07 OVMax= 7.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  1.04D+00  9.73D-01  4.82D-01  1.17D+00  1.67D+00
                    CP:  2.39D+00  2.85D+00
 E= -2747.58516212003     Delta-E=       -0.000000862771 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58516212003     IErMin= 8 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 2.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-04 0.387D-01 0.206D-01-0.911D-01-0.441D+00-0.714D+00
 Coeff-Com:  0.779D+00 0.141D+01
 Coeff:     -0.425D-04 0.387D-01 0.206D-01-0.911D-01-0.441D+00-0.714D+00
 Coeff:      0.779D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=5.65D-03 DE=-8.63D-07 OVMax= 9.93D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  1.04D+00  9.76D-01  4.70D-01  1.23D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58516303416     Delta-E=       -0.000000914129 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58516303416     IErMin= 9 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04-0.737D-02-0.174D-02 0.707D-01 0.204D+00-0.292D+00
 Coeff-Com: -0.145D+01 0.941D+00 0.154D+01
 Coeff:     -0.118D-04-0.737D-02-0.174D-02 0.707D-01 0.204D+00-0.292D+00
 Coeff:     -0.145D+01 0.941D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.60D-05 MaxDP=8.58D-03 DE=-9.14D-07 OVMax= 1.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  1.04D+00  9.81D-01  4.52D-01  1.34D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58516375189     Delta-E=       -0.000000717727 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58516375189     IErMin=10 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 1.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-05-0.127D-01-0.427D-02 0.395D-01 0.195D+00 0.820D-01
 Coeff-Com: -0.624D+00-0.139D+00 0.521D+00 0.942D+00
 Coeff:      0.716D-05-0.127D-01-0.427D-02 0.395D-01 0.195D+00 0.820D-01
 Coeff:     -0.624D+00-0.139D+00 0.521D+00 0.942D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.04D-03 DE=-7.18D-07 OVMax= 4.40D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.87D-06    CP:  1.04D+00  9.81D-01  4.51D-01  1.37D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2747.58516380822     Delta-E=       -0.000000056330 Rises=F Damp=F
 DIIS: error= 8.09D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58516380822     IErMin=11 ErrMin= 8.09D-07
 ErrMax= 8.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 2.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-05-0.360D-02-0.818D-03 0.813D-03 0.414D-01 0.572D-01
 Coeff-Com:  0.433D-02-0.175D+00-0.360D-01 0.258D+00 0.854D+00
 Coeff:      0.487D-05-0.360D-02-0.818D-03 0.813D-03 0.414D-01 0.572D-01
 Coeff:      0.433D-02-0.175D+00-0.360D-01 0.258D+00 0.854D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=5.23D-04 DE=-5.63D-08 OVMax= 7.34D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.00D-07    CP:  1.04D+00  9.81D-01  4.51D-01  1.38D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.17D+00
 E= -2747.58516381160     Delta-E=       -0.000000003384 Rises=F Damp=F
 DIIS: error= 6.82D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58516381160     IErMin=12 ErrMin= 6.82D-07
 ErrMax= 6.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 3.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-06 0.241D-02 0.124D-02-0.978D-02-0.363D-01-0.156D-01
 Coeff-Com:  0.144D+00 0.895D-02-0.122D+00-0.189D+00 0.147D+00 0.107D+01
 Coeff:     -0.922D-06 0.241D-02 0.124D-02-0.978D-02-0.363D-01-0.156D-01
 Coeff:      0.144D+00 0.895D-02-0.122D+00-0.189D+00 0.147D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=2.51D-04 DE=-3.38D-09 OVMax= 2.07D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  1.04D+00  9.81D-01  4.52D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.24D+00  1.85D+00
 E= -2747.58516381255     Delta-E=       -0.000000000947 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58516381255     IErMin=13 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 8.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05 0.115D-02 0.487D-03-0.239D-02-0.147D-01-0.145D-01
 Coeff-Com:  0.312D-01 0.353D-01-0.233D-01-0.943D-01-0.115D+00 0.307D+00
 Coeff-Com:  0.889D+00
 Coeff:     -0.100D-05 0.115D-02 0.487D-03-0.239D-02-0.147D-01-0.145D-01
 Coeff:      0.312D-01 0.353D-01-0.233D-01-0.943D-01-0.115D+00 0.307D+00
 Coeff:      0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.88D-07 MaxDP=6.91D-05 DE=-9.47D-10 OVMax= 1.20D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.04D+00  9.81D-01  4.52D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.26D+00  2.20D+00  1.23D+00
 E= -2747.58516381295     Delta-E=       -0.000000000394 Rises=F Damp=F
 DIIS: error= 4.79D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58516381295     IErMin=14 ErrMin= 4.79D-07
 ErrMax= 4.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 2.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-06-0.769D-03-0.397D-03 0.318D-02 0.116D-01 0.425D-02
 Coeff-Com: -0.468D-01-0.103D-02 0.387D-01 0.616D-01-0.532D-01-0.352D+00
 Coeff-Com:  0.537D-01 0.128D+01
 Coeff:      0.245D-06-0.769D-03-0.397D-03 0.318D-02 0.116D-01 0.425D-02
 Coeff:     -0.468D-01-0.103D-02 0.387D-01 0.616D-01-0.532D-01-0.352D+00
 Coeff:      0.537D-01 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=5.18D-05 DE=-3.94D-10 OVMax= 1.59D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.95D-08    CP:  1.04D+00  9.81D-01  4.52D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.26D+00  2.45D+00  1.43D+00  1.71D+00
 E= -2747.58516381330     Delta-E=       -0.000000000350 Rises=F Damp=F
 DIIS: error= 3.93D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58516381330     IErMin=15 ErrMin= 3.93D-07
 ErrMax= 3.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-06-0.125D-02-0.583D-03 0.333D-02 0.166D-01 0.136D-01
 Coeff-Com: -0.438D-01-0.295D-01 0.340D-01 0.102D+00 0.766D-01-0.403D+00
 Coeff-Com: -0.697D+00 0.538D+00 0.139D+01
 Coeff:      0.882D-06-0.125D-02-0.583D-03 0.333D-02 0.166D-01 0.136D-01
 Coeff:     -0.438D-01-0.295D-01 0.340D-01 0.102D+00 0.766D-01-0.403D+00
 Coeff:     -0.697D+00 0.538D+00 0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.68D-07 MaxDP=8.45D-05 DE=-3.50D-10 OVMax= 2.37D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.97D-08    CP:  1.04D+00  9.81D-01  4.52D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.27D+00  2.65D+00  1.63D+00  2.29D+00  2.56D+00
 E= -2747.58516381375     Delta-E=       -0.000000000455 Rises=F Damp=F
 DIIS: error= 2.62D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58516381375     IErMin=16 ErrMin= 2.62D-07
 ErrMax= 2.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-06 0.441D-04 0.397D-04-0.107D-02-0.174D-02 0.360D-02
 Coeff-Com:  0.195D-01-0.168D-01-0.157D-01 0.867D-04 0.918D-01 0.808D-01
 Coeff-Com: -0.417D+00-0.840D+00 0.746D+00 0.135D+01
 Coeff:      0.219D-06 0.441D-04 0.397D-04-0.107D-02-0.174D-02 0.360D-02
 Coeff:      0.195D-01-0.168D-01-0.157D-01 0.867D-04 0.918D-01 0.808D-01
 Coeff:     -0.417D+00-0.840D+00 0.746D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.88D-07 MaxDP=6.59D-05 DE=-4.55D-10 OVMax= 2.81D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.04D+00  9.81D-01  4.52D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.27D+00  2.75D+00  1.67D+00  2.95D+00  3.00D+00
                    CP:  2.04D+00
 E= -2747.58516381399     Delta-E=       -0.000000000245 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58516381399     IErMin=17 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 5.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-06 0.667D-03 0.308D-03-0.216D-02-0.934D-02-0.538D-02
 Coeff-Com:  0.315D-01 0.701D-02-0.233D-01-0.526D-01-0.255D-02 0.236D+00
 Coeff-Com:  0.200D+00-0.605D+00-0.421D+00 0.517D+00 0.113D+01
 Coeff:     -0.388D-06 0.667D-03 0.308D-03-0.216D-02-0.934D-02-0.538D-02
 Coeff:      0.315D-01 0.701D-02-0.233D-01-0.526D-01-0.255D-02 0.236D+00
 Coeff:      0.200D+00-0.605D+00-0.421D+00 0.517D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=2.43D-05 DE=-2.45D-10 OVMax= 1.68D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.41D-08    CP:  1.04D+00  9.81D-01  4.51D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.27D+00  2.72D+00  1.58D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.75D+00
 E= -2747.58516381412     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58516381412     IErMin=18 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 1.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-07-0.141D-04-0.204D-04 0.257D-03 0.348D-03-0.444D-03
 Coeff-Com: -0.394D-02 0.266D-02 0.344D-02 0.168D-03-0.161D-01-0.105D-01
 Coeff-Com:  0.802D-01 0.144D+00-0.151D+00-0.251D+00 0.381D-01 0.116D+01
 Coeff:     -0.288D-07-0.141D-04-0.204D-04 0.257D-03 0.348D-03-0.444D-03
 Coeff:     -0.394D-02 0.266D-02 0.344D-02 0.168D-03-0.161D-01-0.105D-01
 Coeff:      0.802D-01 0.144D+00-0.151D+00-0.251D+00 0.381D-01 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.54D-05 DE=-1.26D-10 OVMax= 4.07D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  1.04D+00  9.81D-01  4.51D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.27D+00  2.68D+00  1.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.96D+00  1.03D+00
 E= -2747.58516381404     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58516381412     IErMin=19 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-07-0.865D-04-0.376D-04 0.280D-03 0.123D-02 0.630D-03
 Coeff-Com: -0.414D-02-0.813D-03 0.321D-02 0.648D-02-0.323D-03-0.321D-01
 Coeff-Com: -0.255D-01 0.846D-01 0.555D-01-0.748D-01-0.153D+00 0.256D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.486D-07-0.865D-04-0.376D-04 0.280D-03 0.123D-02 0.630D-03
 Coeff:     -0.414D-02-0.813D-03 0.321D-02 0.648D-02-0.323D-03-0.321D-01
 Coeff:     -0.255D-01 0.846D-01 0.555D-01-0.748D-01-0.153D+00 0.256D-01
 Coeff:      0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.32D-06 DE= 8.37D-11 OVMax= 1.07D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.26D-09    CP:  1.04D+00  9.81D-01  4.51D-01  1.38D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.27D+00  2.68D+00  1.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.05D+00  1.31D+00
 E= -2747.58516381409     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58516381412     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 6.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-07-0.933D-05 0.209D-05-0.451D-04 0.904D-04 0.206D-03
 Coeff-Com:  0.584D-03-0.931D-03-0.586D-03 0.106D-02 0.484D-02-0.282D-02
 Coeff-Com: -0.303D-01-0.274D-01 0.581D-01 0.620D-01-0.433D-01-0.353D+00
 Coeff-Com:  0.229D+00 0.110D+01
 Coeff:      0.167D-07-0.933D-05 0.209D-05-0.451D-04 0.904D-04 0.206D-03
 Coeff:      0.584D-03-0.931D-03-0.586D-03 0.106D-02 0.484D-02-0.282D-02
 Coeff:     -0.303D-01-0.274D-01 0.581D-01 0.620D-01-0.433D-01-0.353D+00
 Coeff:      0.229D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.08D-08 MaxDP=2.65D-06 DE=-5.55D-11 OVMax= 7.46D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58516381406     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58516381412     IErMin=20 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 3.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-04 0.178D-04-0.144D-03-0.639D-03-0.301D-03 0.213D-02
 Coeff-Com:  0.448D-03-0.177D-02-0.319D-02 0.324D-03 0.177D-01 0.112D-01
 Coeff-Com: -0.476D-01-0.275D-01 0.458D-01 0.831D-01-0.344D-01-0.655D+00
 Coeff-Com:  0.123D+00 0.149D+01
 Coeff:      0.435D-04 0.178D-04-0.144D-03-0.639D-03-0.301D-03 0.213D-02
 Coeff:      0.448D-03-0.177D-02-0.319D-02 0.324D-03 0.177D-01 0.112D-01
 Coeff:     -0.476D-01-0.275D-01 0.458D-01 0.831D-01-0.344D-01-0.655D+00
 Coeff:      0.123D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.34D-08 MaxDP=7.33D-06 DE= 3.27D-11 OVMax= 8.47D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.00D+00
 E= -2747.58516381415     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58516381415     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.691D-05-0.148D-03-0.145D-03-0.321D-04 0.524D-03
 Coeff-Com:  0.122D-03-0.900D-03-0.251D-02 0.411D-02 0.188D-01 0.102D-01
 Coeff-Com: -0.375D-01-0.313D-01 0.345D-01 0.208D+00-0.217D+00-0.631D+00
 Coeff-Com:  0.118D+00 0.153D+01
 Coeff:      0.110D-04 0.691D-05-0.148D-03-0.145D-03-0.321D-04 0.524D-03
 Coeff:      0.122D-03-0.900D-03-0.251D-02 0.411D-02 0.188D-01 0.102D-01
 Coeff:     -0.375D-01-0.313D-01 0.345D-01 0.208D+00-0.217D+00-0.631D+00
 Coeff:      0.118D+00 0.153D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.55D-09 MaxDP=1.10D-06 DE=-9.19D-11 OVMax= 8.44D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.27D-09    CP:  1.00D+00  1.23D+00
 E= -2747.58516381406     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 7.77D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58516381415     IErMin=20 ErrMin= 7.77D-09
 ErrMax= 7.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-14 BMatP= 1.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04 0.329D-04-0.597D-04-0.238D-03 0.719D-04 0.416D-03
 Coeff-Com:  0.530D-04-0.111D-02-0.445D-02 0.217D-02 0.187D-01 0.196D-02
 Coeff-Com: -0.251D-01-0.276D-01 0.567D-01 0.307D+00-0.176D+00-0.837D+00
 Coeff-Com:  0.191D+00 0.149D+01
 Coeff:      0.134D-04 0.329D-04-0.597D-04-0.238D-03 0.719D-04 0.416D-03
 Coeff:      0.530D-04-0.111D-02-0.445D-02 0.217D-02 0.187D-01 0.196D-02
 Coeff:     -0.251D-01-0.276D-01 0.567D-01 0.307D+00-0.176D+00-0.837D+00
 Coeff:      0.191D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.38D-08 MaxDP=6.31D-06 DE= 8.82D-11 OVMax= 7.65D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.73D-09    CP:  1.00D+00  5.81D-01  2.95D+00
 E= -2747.58516381410     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 3.58D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58516381415     IErMin=20 ErrMin= 3.58D-09
 ErrMax= 3.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 5.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.36D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.37D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.49D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.52D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.54D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.132D-04 0.233D-03-0.207D-03-0.336D-02-0.355D-02 0.748D-02
 Coeff-Com:  0.872D-02-0.519D-02-0.593D-01 0.163D-01 0.232D+00 0.895D-01
 Coeff-Com: -0.624D+00-0.205D+00 0.155D+01
 Coeff:     -0.132D-04 0.233D-03-0.207D-03-0.336D-02-0.355D-02 0.748D-02
 Coeff:      0.872D-02-0.519D-02-0.593D-01 0.163D-01 0.232D+00 0.895D-01
 Coeff:     -0.624D+00-0.205D+00 0.155D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.20D-06 DE=-3.91D-11 OVMax= 4.55D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.65D-09    CP:  1.00D+00  3.78D-01  3.00D+00  1.18D+00
 E= -2747.58516381415     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.23D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58516381415     IErMin=16 ErrMin= 1.23D-09
 ErrMax= 1.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-15 BMatP= 1.79D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.26D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.256D-03 0.998D-03-0.106D-02-0.476D-02 0.674D-03 0.676D-02
 Coeff-Com:  0.555D-02-0.210D-01-0.572D-01 0.614D-01 0.170D+00-0.741D-01
 Coeff-Com: -0.337D+00 0.158D-01 0.123D+01
 Coeff:      0.256D-03 0.998D-03-0.106D-02-0.476D-02 0.674D-03 0.676D-02
 Coeff:      0.555D-02-0.210D-01-0.572D-01 0.614D-01 0.170D+00-0.741D-01
 Coeff:     -0.337D+00 0.158D-01 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.18D-09 MaxDP=5.61D-07 DE=-5.00D-11 OVMax= 1.44D-07

 Error on total polarization charges =  0.01474
 SCF Done:  E(UBHandHLYP) =  -2747.58516381     A.U. after   25 cycles
            NFock= 25  Conv=0.42D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739157082125D+03 PE=-9.660870120072D+03 EE= 2.597214295452D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 11:41:57 2021, MaxMem=  4294967296 cpu:      4444.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13889850D+03


 **** Warning!!: The largest beta MO coefficient is  0.14280298D+03

 Leave Link  801 at Thu Jul 15 11:41:57 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 11:41:59 2021, MaxMem=  4294967296 cpu:        28.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 11:41:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 11:47:08 2021, MaxMem=  4294967296 cpu:      4576.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.53D+00 5.57D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-03 6.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-05 5.48D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-07 4.46D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-09 5.66D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-11 4.17D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-13 3.31D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.59D-15 6.11D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.50D-15 3.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 12:07:25 2021, MaxMem=  4294967296 cpu:     18263.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 15 12:07:40 2021, MaxMem=  4294967296 cpu:       225.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 12:07:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 12:11:33 2021, MaxMem=  4294967296 cpu:      3493.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.38219327D-01 5.66919404D+00-4.82588024D+00
 Polarizability= 1.69448506D+02-1.79520598D+00 1.59797582D+02
                -4.18082047D+00-5.07910955D+00 1.35547081D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000050014    0.000153312    0.000115167
      2        6           0.000830479    0.000071758    0.000230149
      3        1          -0.000061152   -0.000017439    0.000002709
      4        1           0.000048798    0.000098983    0.000025770
      5        1           0.000148189   -0.000058515   -0.000049092
      6        6           0.001010685    0.001121573   -0.000439651
      7        8          -0.000583238   -0.001177994    0.000467224
      8        8          -0.000263641    0.000105669    0.000329869
      9        1          -0.000218481   -0.000243841   -0.000194438
     10        7          -0.000748317   -0.000483141    0.001391349
     11        1          -0.000037121   -0.000039513   -0.000063447
     12        1          -0.000037621    0.000018578    0.000582915
     13        1          -0.000183821   -0.000213091   -0.000040033
     14        1          -0.000160171    0.000400724   -0.000063310
     15        6           0.000663793   -0.000173930    0.000116264
     16        1           0.000053593    0.000210137    0.000149738
     17        1           0.000140008   -0.000033645   -0.000449534
     18        6           0.000084918    0.000135615   -0.000038371
     19        1           0.000005481    0.000046976    0.000026040
     20        8           0.000303796    0.000639833   -0.000223038
     21        6           0.000041131    0.000434868   -0.000170072
     22        7          -0.000941254   -0.000061026   -0.000415305
     23        1           0.000208062   -0.000333635    0.000413326
     24        8          -0.000054598   -0.000130643    0.000101821
     25        1          -0.000325749   -0.000084593   -0.000029920
     26        1          -0.000025119   -0.000118521    0.000267046
     27       29           0.000110807   -0.000380212   -0.002153462
     28       17          -0.000059469    0.000111712    0.000110287
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002153462 RMS     0.000449236
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 12:11:33 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007038302 RMS     0.000918592
 Search for a local minimum.
 Step number  33 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .91859D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0
 ITU=  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.46089.
 Iteration  1 RMS(Cart)=  0.03519848 RMS(Int)=  0.00027270
 Iteration  2 RMS(Cart)=  0.00048505 RMS(Int)=  0.00000301
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000301
 ITry= 1 IFail=0 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88868   0.00024  -0.00029   0.00000  -0.00029   2.88839
    R2        2.04845  -0.00005   0.00010   0.00000   0.00010   2.04856
    R3        2.04965   0.00007  -0.00017   0.00000  -0.00017   2.04948
    R4        2.05129   0.00003  -0.00004   0.00000  -0.00004   2.05125
    R5        2.85897   0.00113  -0.00091   0.00000  -0.00091   2.85806
    R6        2.77870  -0.00010   0.00004   0.00000   0.00004   2.77874
    R7        2.05323  -0.00003   0.00009   0.00000   0.00009   2.05332
    R8        2.30471   0.00196   0.00000   0.00000   0.00000   2.30471
    R9        2.46065  -0.00022  -0.00008   0.00000  -0.00008   2.46057
   R10        3.79746   0.00085  -0.00093   0.00000  -0.00093   3.79653
   R11        1.81518  -0.00027  -0.00001   0.00000  -0.00001   1.81517
   R12        1.91132   0.00028  -0.00027   0.00000  -0.00027   1.91105
   R13        1.90811  -0.00021  -0.00009   0.00000  -0.00009   1.90801
   R14        2.05676   0.00008  -0.00011   0.00000  -0.00011   2.05665
   R15        2.87920   0.00038  -0.00033   0.00000  -0.00033   2.87887
   R16        3.87451   0.00020  -0.00085   0.00000  -0.00085   3.87366
   R17        2.87717  -0.00024  -0.00048   0.00000  -0.00048   2.87670
   R18        2.77851   0.00065   0.00045   0.00000   0.00045   2.77896
   R19        2.04918   0.00001   0.00006   0.00000   0.00006   2.04924
   R20        2.05236   0.00001   0.00013   0.00000   0.00013   2.05249
   R21        2.05195   0.00007  -0.00002   0.00000  -0.00002   2.05193
   R22        1.91335  -0.00022   0.00010   0.00000   0.00009   1.91344
   R23        3.04616   0.00003   0.00021   0.00000   0.00021   3.04637
   R24        2.28791  -0.00009   0.00009   0.00000   0.00009   2.28800
   R25        4.24717   0.00075  -0.00011   0.00000  -0.00011   4.24705
   R26        2.47959  -0.00037  -0.00011   0.00000  -0.00011   2.47948
   R27        1.90937   0.00007  -0.00008   0.00000  -0.00008   1.90929
   R28        3.85385   0.00049  -0.00200   0.00000  -0.00200   3.85186
   R29        1.81240  -0.00012  -0.00004   0.00000  -0.00004   1.81235
   R30        4.31369  -0.00012   0.00501   0.00000   0.00501   4.31870
    A1        1.94441  -0.00013  -0.00069   0.00000  -0.00069   1.94372
    A2        1.90179   0.00014   0.00049   0.00000   0.00049   1.90228
    A3        1.93332   0.00007   0.00107   0.00000   0.00107   1.93438
    A4        1.88157  -0.00002  -0.00002   0.00000  -0.00002   1.88155
    A5        1.89772  -0.00003  -0.00057   0.00000  -0.00057   1.89715
    A6        1.90397  -0.00003  -0.00031   0.00000  -0.00031   1.90365
    A7        1.91970  -0.00068   0.00117   0.00000   0.00117   1.92088
    A8        1.93323   0.00065   0.00155   0.00000   0.00155   1.93478
    A9        1.91143   0.00030  -0.00043   0.00000  -0.00043   1.91100
   A10        1.87164   0.00108  -0.00025   0.00000  -0.00024   1.87139
   A11        1.89746  -0.00023  -0.00233   0.00000  -0.00233   1.89512
   A12        1.92976  -0.00113   0.00022   0.00000   0.00022   1.92998
   A13        2.11746   0.00542   0.00092   0.00000   0.00092   2.11838
   A14        2.09262  -0.00261  -0.00095   0.00000  -0.00095   2.09167
   A15        2.07239  -0.00279   0.00018   0.00000   0.00018   2.07257
   A16        2.03211   0.00704   0.00191   0.00000   0.00191   2.03402
   A17        1.99064   0.00013  -0.00102   0.00000  -0.00102   1.98962
   A18        1.92120  -0.00055   0.00072   0.00000   0.00072   1.92192
   A19        1.91475   0.00027  -0.00103   0.00000  -0.00103   1.91372
   A20        1.84344  -0.00009  -0.00035   0.00000  -0.00035   1.84309
   A21        1.90367  -0.00002  -0.00116   0.00000  -0.00116   1.90251
   A22        2.31845   0.00009   0.00221   0.00000   0.00222   2.32067
   A23        1.82930  -0.00010  -0.00119   0.00000  -0.00119   1.82811
   A24        1.87450   0.00014   0.00080   0.00000   0.00080   1.87530
   A25        1.58178  -0.00001   0.00209   0.00000   0.00209   1.58387
   A26        1.99939  -0.00006   0.00161   0.00000   0.00161   2.00100
   A27        1.96696  -0.00005   0.00079   0.00000   0.00079   1.96775
   A28        1.82874   0.00009  -0.00276   0.00000  -0.00276   1.82598
   A29        1.88131   0.00010  -0.00101   0.00000  -0.00100   1.88031
   A30        1.90410  -0.00001  -0.00014   0.00000  -0.00014   1.90396
   A31        1.95024   0.00021  -0.00120   0.00000  -0.00120   1.94904
   A32        1.94711   0.00009   0.00105   0.00000   0.00105   1.94816
   A33        1.86055  -0.00005  -0.00019   0.00000  -0.00018   1.86037
   A34        1.89427  -0.00007  -0.00025   0.00000  -0.00025   1.89402
   A35        1.90479  -0.00019   0.00069   0.00000   0.00069   1.90547
   A36        1.16017   0.00026   0.00048   0.00000   0.00048   1.16065
   A37        1.96015   0.00013   0.00045   0.00000   0.00045   1.96060
   A38        2.12690   0.00003  -0.00085   0.00000  -0.00084   2.12606
   A39        2.07361  -0.00011   0.00066   0.00000   0.00066   2.07427
   A40        2.08177   0.00007   0.00019   0.00000   0.00018   2.08196
   A41        1.90721   0.00020   0.00039   0.00000   0.00039   1.90760
   A42        2.00598  -0.00007   0.00055   0.00000   0.00055   2.00654
   A43        1.79660   0.00003  -0.00036   0.00000  -0.00036   1.79624
   A44        1.98022  -0.00013   0.00011   0.00000   0.00011   1.98034
   A45        1.98604  -0.00032  -0.00031   0.00000  -0.00031   1.98573
   A46        1.64529   0.00021  -0.00370   0.00000  -0.00370   1.64159
   A47        1.63255   0.00018  -0.00032   0.00000  -0.00030   1.63225
   A48        1.34130  -0.00014  -0.00047   0.00000  -0.00047   1.34084
   A49        1.86133  -0.00003  -0.00779   0.00000  -0.00779   1.85355
   A50        1.62333  -0.00008  -0.00084   0.00000  -0.00083   1.62251
   A51        2.98659   0.00007  -0.00417   0.00000  -0.00416   2.98242
   A52        3.21504   0.00013  -0.00135   0.00000  -0.00137   3.21368
    D1       -1.02246   0.00059   0.00053   0.00000   0.00053  -1.02193
    D2       -3.08842  -0.00072  -0.00087   0.00000  -0.00087  -3.08929
    D3        1.06182   0.00007  -0.00188   0.00000  -0.00188   1.05994
    D4       -3.09621   0.00060   0.00065   0.00000   0.00065  -3.09556
    D5        1.12102  -0.00070  -0.00075   0.00000  -0.00075   1.12027
    D6       -1.01193   0.00009  -0.00176   0.00000  -0.00176  -1.01369
    D7        1.09237   0.00051   0.00006   0.00000   0.00006   1.09243
    D8       -0.97359  -0.00080  -0.00134   0.00000  -0.00134  -0.97492
    D9       -3.10654  -0.00001  -0.00235   0.00000  -0.00235  -3.10888
   D10       -1.83303   0.00032  -0.00645   0.00000  -0.00645  -1.83949
   D11        1.26709   0.00065  -0.00170   0.00000  -0.00170   1.26539
   D12        0.27050   0.00137  -0.00405   0.00000  -0.00405   0.26645
   D13       -2.91256   0.00170   0.00071   0.00000   0.00071  -2.91186
   D14        2.35737   0.00050  -0.00520   0.00000  -0.00520   2.35217
   D15       -0.82569   0.00084  -0.00045   0.00000  -0.00045  -0.82614
   D16       -2.49821   0.00029  -0.00246   0.00000  -0.00246  -2.50067
   D17       -0.47688   0.00002  -0.00307   0.00000  -0.00307  -0.47995
   D18        1.69005   0.00007  -0.00464   0.00000  -0.00464   1.68541
   D19       -2.57180  -0.00020  -0.00525   0.00000  -0.00525  -2.57705
   D20       -0.37600   0.00034  -0.00180   0.00000  -0.00180  -0.37781
   D21        1.64533   0.00007  -0.00242   0.00000  -0.00242   1.64291
   D22       -0.06141   0.00249   0.01550   0.00000   0.01550  -0.04591
   D23        3.12119   0.00216   0.01082   0.00000   0.01082   3.13201
   D24        0.06938  -0.00004  -0.00303   0.00000  -0.00303   0.06635
   D25       -3.11261   0.00048   0.00162   0.00000   0.00162  -3.11099
   D26        1.66726   0.00044   0.03236   0.00000   0.03236   1.69961
   D27       -2.74837   0.00045   0.02417   0.00000   0.02417  -2.72420
   D28       -1.20670   0.00003  -0.00220   0.00000  -0.00220  -1.20890
   D29        0.84612   0.00009  -0.00324   0.00000  -0.00324   0.84288
   D30        2.98384   0.00007  -0.00246   0.00000  -0.00246   2.98139
   D31        1.17260   0.00012   0.00092   0.00000   0.00092   1.17352
   D32       -3.05776   0.00018  -0.00012   0.00000  -0.00012  -3.05788
   D33       -0.92004   0.00016   0.00066   0.00000   0.00066  -0.91938
   D34        3.03292   0.00021  -0.00090   0.00000  -0.00090   3.03203
   D35       -1.19744   0.00027  -0.00193   0.00000  -0.00193  -1.19938
   D36        0.94028   0.00024  -0.00115   0.00000  -0.00115   0.93913
   D37        0.87345   0.00016  -0.00149   0.00000  -0.00149   0.87196
   D38        2.92627   0.00022  -0.00252   0.00000  -0.00252   2.92375
   D39       -1.21919   0.00020  -0.00174   0.00000  -0.00174  -1.22094
   D40        0.14976  -0.00017   0.00627   0.00000   0.00626   0.15602
   D41       -1.89433  -0.00017   0.00466   0.00000   0.00466  -1.88967
   D42        2.37053  -0.00012   0.00275   0.00000   0.00275   2.37328
   D43        1.64763   0.00016  -0.00499   0.00000  -0.00500   1.64263
   D44       -1.44791   0.00025  -0.00502   0.00000  -0.00502  -1.45293
   D45       -2.54989   0.00003  -0.00633   0.00000  -0.00633  -2.55622
   D46        0.63775   0.00012  -0.00635   0.00000  -0.00635   0.63140
   D47       -0.84567   0.00005  -0.00478   0.00000  -0.00478  -0.85045
   D48        2.34198   0.00014  -0.00480   0.00000  -0.00480   2.33717
   D49       -0.34532   0.00000  -0.00491   0.00000  -0.00491  -0.35023
   D50        2.84232   0.00009  -0.00493   0.00000  -0.00493   2.83739
   D51        0.76814  -0.00016   0.00559   0.00000   0.00559   0.77372
   D52       -1.48120  -0.00010   0.00463   0.00000   0.00463  -1.47657
   D53       -1.32888  -0.00019   0.00602   0.00000   0.00602  -1.32286
   D54        2.70497  -0.00014   0.00506   0.00000   0.00506   2.71003
   D55        2.73081  -0.00015   0.00412   0.00000   0.00412   2.73493
   D56        0.48147  -0.00010   0.00317   0.00000   0.00316   0.48463
   D57        0.05520   0.00008   0.00450   0.00000   0.00449   0.05969
   D58       -3.13265  -0.00001   0.00453   0.00000   0.00453  -3.12812
   D59       -2.89485   0.00005  -0.00326   0.00000  -0.00327  -2.89812
   D60        0.17329  -0.00008  -0.00190   0.00000  -0.00190   0.17139
   D61        1.73052  -0.00020  -0.00108   0.00000  -0.00107   1.72945
   D62       -0.07428   0.00013  -0.00251   0.00000  -0.00251  -0.07679
   D63        3.11216   0.00021  -0.00250   0.00000  -0.00250   3.10965
   D64       -0.36517   0.00017  -0.00101   0.00000  -0.00101  -0.36617
   D65       -2.22215   0.00018   0.00679   0.00000   0.00679  -2.21536
   D66        1.72139  -0.00004  -0.00220   0.00000  -0.00220   1.71918
   D67       -0.13560  -0.00004   0.00560   0.00000   0.00560  -0.13000
   D68       -2.57770   0.00006  -0.00216   0.00000  -0.00216  -2.57986
   D69        1.84850   0.00007   0.00564   0.00000   0.00564   1.85414
         Item               Value     Threshold  Converged?
 Maximum Force            0.007038     0.000450     NO 
 RMS     Force            0.000919     0.000300     NO 
 Maximum Displacement     0.144304     0.001800     NO 
 RMS     Displacement     0.035206     0.001200     NO 
 Predicted change in Energy=-9.308833D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 12:11:37 2021, MaxMem=  4294967296 cpu:        52.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.953681    2.065969    1.476953
      2          6           0       -4.034217    0.996430    1.319617
      3          1           0       -2.010017    1.631491    1.786613
      4          1           0       -3.262093    2.769316    2.242723
      5          1           0       -2.801294    2.600814    0.544766
      6          6           0       -3.599255   -0.034642    0.302214
      7          8           0       -4.081783   -0.064740   -0.817469
      8          8           0       -2.662378   -0.887209    0.603545
      9          1           0       -2.350295   -0.820657    1.509536
     10          7           0       -5.288845    1.587704    0.831236
     11          1           0       -4.192280    0.497869    2.272031
     12          1           0       -6.080381    1.130333    1.263649
     13          1           0       -5.343239    2.554054    1.118740
     14          1           0       -5.872198    4.575679   -0.830971
     15          6           0       -6.043044    4.135676   -1.811622
     16          1           0       -7.848416    5.189159   -2.267843
     17          1           0       -6.419189    6.115349   -2.625259
     18          6           0       -6.841153    5.115238   -2.662696
     19          1           0       -7.209129    2.579840   -2.460869
     20          8           0       -4.146144    2.729644   -2.200672
     21          6           0       -4.651589    3.820655   -2.342620
     22          7           0       -6.743663    2.859174   -1.606134
     23          1           0       -7.478431    2.987508   -0.924624
     24          8           0       -3.964884    4.775410   -2.924380
     25          1           0       -6.899248    4.791147   -3.697406
     26          1           0       -4.450025    5.597110   -3.020482
     27         29           0       -5.533758    1.268492   -1.205400
     28         17           0       -6.439319    0.006098   -2.881458
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528472   0.000000
     3  H    1.084049   2.172274   0.000000
     4  H    1.084536   2.142761   1.752249   0.000000
     5  H    1.085474   2.166689   1.762921   1.767423   0.000000
     6  C    2.491856   1.512419   2.739547   3.426577   2.764273
     7  O    3.328199   2.386520   3.735058   4.250710   3.255843
     8  O    3.093374   2.437785   2.858160   4.051757   3.491284
     9  H    2.949194   2.484646   2.491102   3.775823   3.583385
    10  N    2.469551   1.470447   3.415461   2.737924   2.701179
    11  H    2.150631   1.086572   2.506591   2.454705   3.056250
    12  H    3.270652   2.051304   4.134309   3.404056   3.664904
    13  H    2.465062   2.044526   3.522435   2.375046   2.606361
    14  H    4.488084   4.562262   5.516923   4.418506   3.901692
    15  C    4.964128   4.867741   5.956806   5.102777   4.291539
    16  H    6.909142   6.707977   7.948743   6.872787   6.331172
    17  H    6.725724   6.888648   7.681823   6.697793   5.957363
    18  C    6.445709   6.379834   7.434562   6.509697   5.738519
    19  H    5.820596   5.184528   6.780209   6.143189   5.335100
    20  O    3.922672   3.925429   4.654828   4.530660   3.059845
    21  C    4.533316   4.665766   5.368511   4.905240   3.639863
    22  N    4.949602   4.401242   5.951919   5.190674   4.498377
    23  H    5.204821   4.567671   6.252450   5.277992   4.917748
    24  O    5.266434   5.683046   5.991593   5.587242   4.256499
    25  H    7.054649   6.912221   7.997654   7.252711   6.291804
    26  H    5.910577   6.338424   6.692379   6.091709   4.940354
    27  Cu   3.806282   2.949297   4.636881   4.393459   3.507780
    28  Cl   5.948822   4.941083   6.637130   6.632297   5.630878
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219601   0.000000
     8  O    1.302079   2.170356   0.000000
     9  H    1.906658   2.997400   0.960544   0.000000
    10  N    2.401372   2.627888   3.615988   3.859452   0.000000
    11  H    2.124953   3.142251   2.653843   2.390150   2.113312
    12  H    2.904739   3.123082   4.023550   4.216676   1.011286
    13  H    3.226382   3.492600   4.392577   4.527594   1.009678
    14  H    5.263596   4.973858   6.496455   6.855816   3.468606
    15  C    5.275600   4.741137   6.518535   7.016531   3.747755
    16  H    7.207541   6.625297   8.488940   8.978630   5.396866
    17  H    7.371873   6.850188   8.577565   9.042157   5.807288
    18  C    6.769184   6.152329   8.009985   8.532887   5.201991
    19  H    5.244172   4.413033   6.487219   7.136929   3.938245
    20  O    3.768926   3.118650   4.811114   5.440161   3.435441
    21  C    4.792272   4.212726   5.899223   6.455760   3.932623
    22  N    4.680092   4.031981   5.964474   6.523054   3.110289
    23  H    5.068188   4.567813   6.367346   6.835571   3.136364
    24  O    5.803550   5.280132   6.797649   7.320005   5.100881
    25  H    7.083442   6.309658   8.288122   8.904917   5.776161
    26  H    6.593993   6.086495   7.640396   8.131276   5.622694
    27  Cu   2.777294   2.009037   4.020467   4.676522   2.075997
    28  Cl   4.266543   3.134174   5.216179   6.056770   4.196327
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.231988   0.000000
    13  H    2.623487   1.609770   0.000000
    14  H    5.392521   4.037473   2.857995   0.000000
    15  C    5.773663   4.300090   3.402686   1.088332   0.000000
    16  H    7.482378   5.663166   4.968765   2.519205   2.139470
    17  H    7.778088   6.331570   5.278069   2.426778   2.173154
    18  C    7.258660   5.645744   4.806523   2.141311   1.523433
    19  H    5.986345   4.152973   4.036807   2.902985   2.049854
    20  O    4.998802   4.277919   3.533039   2.874577   2.393014
    21  C    5.704987   4.720642   3.750156   2.084473   1.522282
    22  N    5.208213   3.415332   3.078834   2.075263   1.470561
    23  H    5.216866   3.192520   2.987015   2.260761   2.040929
    24  O    6.734371   5.941507   4.814676   2.839032   2.442589
    25  H    7.835438   6.219660   5.533625   3.052491   2.172305
    26  H    7.353868   6.400308   5.214516   2.803543   2.476861
    27  Cu   3.806041   2.532605   2.662817   3.345478   2.974495
    28  Cl   5.643533   4.309832   4.867756   5.040555   4.284273
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740190   0.000000
    18  C    1.084414   1.086130   0.000000
    19  H    2.693416   3.626410   2.569899   0.000000
    20  O    4.445283   4.100001   3.628718   3.077665   0.000000
    21  C    3.478231   2.910312   2.563704   2.845103   1.210756
    22  N    2.662173   3.427327   2.493121   1.012551   2.667838
    23  H    2.605454   3.714504   2.820328   1.612069   3.577559
    24  O    3.960309   2.812210   2.908072   3.944680   2.177560
    25  H    1.761529   1.770160   1.085833   2.552436   3.750945
    26  H    3.504561   2.074218   2.465300   4.126710   2.997799
    27  Cu   4.675259   5.127573   4.316299   2.470365   2.247443
    28  Cl   5.406125   6.114653   5.129584   2.719127   3.624889
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.417360   0.000000
    23  H    3.270455   1.010351   0.000000
    24  O    1.312085   3.623720   4.420478   0.000000
    25  H    2.798083   2.851341   3.358108   3.034519   0.000000
    26  H    1.912045   3.841543   4.513744   0.959056   2.665801
    27  Cu   2.930021   2.038315   2.610671   4.208887   4.525898
    28  Cl   4.247019   3.139923   3.714533   5.373175   4.875859
                   26         27         28
    26  H    0.000000
    27  Cu   4.817253   0.000000
    28  Cl   5.935995   2.285355   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.197036    2.496764   -0.244371
      2          6           0       -2.405582    1.093162   -0.812384
      3          1           0       -3.075099    2.841045    0.290080
      4          1           0       -2.015626    3.185246   -1.062479
      5          1           0       -1.347911    2.517455    0.431507
      6          6           0       -2.724970    0.123999    0.303915
      7          8           0       -1.899008   -0.679943    0.702528
      8          8           0       -3.888952    0.166778    0.885916
      9          1           0       -4.494892    0.805057    0.501101
     10          7           0       -1.184410    0.609075   -1.473151
     11          1           0       -3.238516    1.104428   -1.510046
     12          1           0       -1.423870    0.066838   -2.292502
     13          1           0       -0.648867    1.394187   -1.814094
     14          1           0        2.115520    1.619042   -1.124353
     15          6           0        2.443230    0.758724   -0.543900
     16          1           0        4.200649    0.320171   -1.682532
     17          1           0        4.459461    1.568218   -0.497770
     18          6           0        3.955229    0.621813   -0.670240
     19          1           0        2.212530   -1.263086   -0.790810
     20          8           0        0.887207    0.602205    1.267400
     21          6           0        1.946377    1.032497    0.868731
     22          7           0        1.721411   -0.417191   -1.052577
     23          1           0        1.725892   -0.400508   -2.062780
     24          8           0        2.664978    1.798405    1.655220
     25          1           0        4.348348   -0.122042    0.016178
     26          1           0        3.500141    2.071681    1.271017
     27         29           0       -0.132270   -0.700803   -0.253731
     28         17           0        0.325987   -2.858174    0.345103
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6864322      0.3775627      0.2999399
 Leave Link  202 at Thu Jul 15 12:11:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.0972126976 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2177
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.75%
 GePol: Cavity surface area                          =    292.614 Ang**2
 GePol: Cavity volume                                =    305.238 Ang**3
 Leave Link  301 at Thu Jul 15 12:11:37 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.12D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.79D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 12:11:39 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 12:11:40 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.001099    0.003447    0.001466 Ang=   0.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001027   -0.002902   -0.001319 Ang=  -0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.39D-01
 Max alpha theta=  2.167 degrees.
 Max  beta theta=  2.708 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 15 12:12:01 2021, MaxMem=  4294967296 cpu:       306.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14217987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.58D-15 for   1932    551.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2166.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.65D-10 for   1935   1931.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    243.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.33D-15 for   1685    185.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   1028.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.24D-16 for   2167   1491.
 E= -2747.58522559458    
 DIIS: error= 4.85D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58522559458     IErMin= 1 ErrMin= 4.85D-04
 ErrMax= 4.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 4.35D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.569 Goal=   None    Shift=    0.000
 Gap=   115.296 Goal=   None    Shift=    0.000
 RMSDP=2.10D-04 MaxDP=2.27D-02              OVMax= 7.38D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.51D-04    CP:  1.00D+00
 E= -2747.58523153634     Delta-E=       -0.000005941752 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58523153634     IErMin= 2 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 4.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-02 0.997D+00
 Coeff:      0.289D-02 0.997D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.93D-05 MaxDP=6.87D-03 DE=-5.94D-06 OVMax= 1.81D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.25D-05    CP:  1.00D+00  9.91D-01
 E= -2747.58523147642     Delta-E=        0.000000059911 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58523153634     IErMin= 2 ErrMin= 1.39D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-02 0.589D+00 0.412D+00
 Coeff:     -0.120D-02 0.589D+00 0.412D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.36D-05 MaxDP=3.95D-03 DE= 5.99D-08 OVMax= 1.00D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  1.00D+00  1.03D+00  4.62D-01
 E= -2747.58523179841     Delta-E=       -0.000000321989 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58523179841     IErMin= 4 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-03 0.197D+00 0.162D+00 0.641D+00
 Coeff:     -0.648D-03 0.197D+00 0.162D+00 0.641D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=4.28D-04 DE=-3.22D-07 OVMax= 2.17D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.00D+00  1.03D+00  5.03D-01  9.60D-01
 E= -2747.58523180535     Delta-E=       -0.000000006935 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58523180535     IErMin= 5 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 3.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.772D-05-0.448D-01-0.230D-01 0.267D+00 0.801D+00
 Coeff:      0.772D-05-0.448D-01-0.230D-01 0.267D+00 0.801D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=1.99D-04 DE=-6.93D-09 OVMax= 2.58D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.89D-07    CP:  1.00D+00  1.04D+00  4.87D-01  1.08D+00  1.26D+00
 E= -2747.58523180900     Delta-E=       -0.000000003646 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58523180900     IErMin= 6 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 7.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-04-0.308D-01-0.198D-01 0.479D-01 0.284D+00 0.718D+00
 Coeff:      0.492D-04-0.308D-01-0.198D-01 0.479D-01 0.284D+00 0.718D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.92D-07 MaxDP=7.20D-05 DE=-3.65D-09 OVMax= 1.79D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.00D+00  1.04D+00  4.90D-01  1.10D+00  1.39D+00
                    CP:  1.43D+00
 E= -2747.58523181081     Delta-E=       -0.000000001816 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58523181081     IErMin= 7 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04 0.284D-01 0.156D-01-0.127D+00-0.436D+00-0.201D+00
 Coeff-Com:  0.172D+01
 Coeff:     -0.184D-04 0.284D-01 0.156D-01-0.127D+00-0.436D+00-0.201D+00
 Coeff:      0.172D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.97D-04 DE=-1.82D-09 OVMax= 4.31D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.00D+00  1.04D+00  4.85D-01  1.13D+00  1.72D+00
                    CP:  2.56D+00  2.93D+00
 E= -2747.58523181435     Delta-E=       -0.000000003540 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58523181435     IErMin= 8 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.527D-04 0.415D-01 0.245D-01-0.104D+00-0.479D+00-0.770D+00
 Coeff-Com:  0.872D+00 0.142D+01
 Coeff:     -0.527D-04 0.415D-01 0.245D-01-0.104D+00-0.479D+00-0.770D+00
 Coeff:      0.872D+00 0.142D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=3.27D-04 DE=-3.54D-09 OVMax= 6.24D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.00D+00  1.04D+00  4.73D-01  1.17D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00
 E= -2747.58523181840     Delta-E=       -0.000000004048 Rises=F Damp=F
 DIIS: error= 7.64D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58523181840     IErMin= 9 ErrMin= 7.64D-07
 ErrMax= 7.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 7.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04-0.312D-02 0.339D-03 0.636D-01 0.157D+00-0.323D+00
 Coeff-Com: -0.125D+01 0.934D+00 0.142D+01
 Coeff:     -0.162D-04-0.312D-02 0.339D-03 0.636D-01 0.157D+00-0.323D+00
 Coeff:     -0.125D+01 0.934D+00 0.142D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.24D-06 MaxDP=4.26D-04 DE=-4.05D-09 OVMax= 8.16D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  1.00D+00  1.04D+00  4.58D-01  1.22D+00  2.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00
 E= -2747.58523182099     Delta-E=       -0.000000002586 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58523182099     IErMin=10 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-11 BMatP= 4.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.133D-01-0.523D-02 0.444D-01 0.202D+00 0.990D-01
 Coeff-Com: -0.647D+00-0.103D+00 0.461D+00 0.963D+00
 Coeff:      0.102D-04-0.133D-01-0.523D-02 0.444D-01 0.202D+00 0.990D-01
 Coeff:     -0.647D+00-0.103D+00 0.461D+00 0.963D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.10D-07 MaxDP=1.22D-04 DE=-2.59D-09 OVMax= 2.44D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.00D+00  1.04D+00  4.57D-01  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2747.58523182122     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 7.15D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58523182122     IErMin=11 ErrMin= 7.15D-08
 ErrMax= 7.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 8.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-05-0.430D-02-0.131D-02 0.430D-02 0.517D-01 0.661D-01
 Coeff-Com: -0.467D-01-0.150D+00-0.324D-01 0.287D+00 0.826D+00
 Coeff:      0.616D-05-0.430D-02-0.131D-02 0.430D-02 0.517D-01 0.661D-01
 Coeff:     -0.467D-01-0.150D+00-0.324D-01 0.287D+00 0.826D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.50D-05 DE=-2.36D-10 OVMax= 3.91D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  1.00D+00  1.04D+00  4.57D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.42D+00
 E= -2747.58523182128     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 6.70D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58523182128     IErMin=12 ErrMin= 6.70D-08
 ErrMax= 6.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05 0.291D-02 0.158D-02-0.118D-01-0.438D-01-0.231D-01
 Coeff-Com:  0.163D+00 0.948D-02-0.118D+00-0.218D+00 0.118D+00 0.112D+01
 Coeff:     -0.175D-05 0.291D-02 0.158D-02-0.118D-01-0.438D-01-0.231D-01
 Coeff:      0.163D+00 0.948D-02-0.118D+00-0.218D+00 0.118D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.07D-08 MaxDP=1.54D-05 DE=-6.37D-11 OVMax= 1.65D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.70D-08    CP:  1.00D+00  1.04D+00  4.58D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.62D+00  1.61D+00
 E= -2747.58523182128     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 5.57D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58523182128     IErMin=13 ErrMin= 5.57D-08
 ErrMax= 5.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 5.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-05 0.170D-02 0.688D-03-0.281D-02-0.207D-01-0.240D-01
 Coeff-Com:  0.356D-01 0.466D-01-0.551D-02-0.118D+00-0.245D+00 0.149D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.209D-05 0.170D-02 0.688D-03-0.281D-02-0.207D-01-0.240D-01
 Coeff:      0.356D-01 0.466D-01-0.551D-02-0.118D+00-0.245D+00 0.149D+00
 Coeff:      0.118D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.67D-08 MaxDP=7.13D-06 DE= 0.00D+00 OVMax= 2.13D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.00D+00  1.04D+00  4.58D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.71D+00  2.02D+00  1.59D+00
 E= -2747.58523182129     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.64D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58523182129     IErMin=14 ErrMin= 4.64D-08
 ErrMax= 4.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05-0.202D-02-0.119D-02 0.888D-02 0.307D-01 0.147D-01
 Coeff-Com: -0.120D+00-0.114D-02 0.869D-01 0.155D+00-0.111D+00-0.840D+00
 Coeff-Com:  0.164D+00 0.162D+01
 Coeff:      0.118D-05-0.202D-02-0.119D-02 0.888D-02 0.307D-01 0.147D-01
 Coeff:     -0.120D+00-0.114D-02 0.869D-01 0.155D+00-0.111D+00-0.840D+00
 Coeff:      0.164D+00 0.162D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.14D-08 MaxDP=1.10D-05 DE=-4.55D-12 OVMax= 3.59D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.04D+00  4.57D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.81D+00  2.59D+00  2.30D+00  2.21D+00
 E= -2747.58523182132     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58523182132     IErMin=15 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05-0.249D-02-0.128D-02 0.709D-02 0.330D-01 0.300D-01
 Coeff-Com: -0.907D-01-0.436D-01 0.459D-01 0.189D+00 0.173D+00-0.614D+00
 Coeff-Com: -0.964D+00 0.924D+00 0.131D+01
 Coeff:      0.238D-05-0.249D-02-0.128D-02 0.709D-02 0.330D-01 0.300D-01
 Coeff:     -0.907D-01-0.436D-01 0.459D-01 0.189D+00 0.173D+00-0.614D+00
 Coeff:     -0.964D+00 0.924D+00 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.37D-05 DE=-3.18D-11 OVMax= 4.24D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.04D+00  4.56D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.92D+00  3.00D+00  2.97D+00  3.00D+00  2.49D+00
 E= -2747.58523182124     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 1.32D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58523182132     IErMin=16 ErrMin= 1.32D-08
 ErrMax= 1.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-06-0.169D-03-0.486D-04-0.802D-03 0.267D-03 0.711D-02
 Coeff-Com:  0.148D-01-0.187D-01-0.207D-01 0.121D-01 0.135D+00 0.112D+00
 Coeff-Com: -0.521D+00-0.343D+00 0.586D+00 0.104D+01
 Coeff:      0.533D-06-0.169D-03-0.486D-04-0.802D-03 0.267D-03 0.711D-02
 Coeff:      0.148D-01-0.187D-01-0.207D-01 0.121D-01 0.135D+00 0.112D+00
 Coeff:     -0.521D+00-0.343D+00 0.586D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=8.56D-06 DE= 8.37D-11 OVMax= 2.50D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.00D+00  1.04D+00  4.56D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00
 E= -2747.58523182131     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.49D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58523182132     IErMin=17 ErrMin= 3.49D-09
 ErrMax= 3.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-14 BMatP= 3.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-06 0.684D-03 0.343D-03-0.230D-02-0.974D-02-0.587D-02
 Coeff-Com:  0.316D-01 0.616D-02-0.210D-01-0.497D-01-0.787D-02 0.203D+00
 Coeff-Com:  0.120D+00-0.346D+00-0.214D+00 0.308D+00 0.987D+00
 Coeff:     -0.542D-06 0.684D-03 0.343D-03-0.230D-02-0.974D-02-0.587D-02
 Coeff:      0.316D-01 0.616D-02-0.210D-01-0.497D-01-0.787D-02 0.203D+00
 Coeff:      0.120D+00-0.346D+00-0.214D+00 0.308D+00 0.987D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.92D-06 DE=-7.55D-11 OVMax= 7.94D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  1.00D+00  1.04D+00  4.55D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.32D+00
 E= -2747.58523182119     Delta-E=        0.000000000119 Rises=F Damp=F
 DIIS: error= 1.55D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58523182132     IErMin=18 ErrMin= 1.55D-09
 ErrMax= 1.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-15 BMatP= 6.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-07 0.166D-04-0.996D-05 0.190D-03-0.329D-04-0.699D-03
 Coeff-Com: -0.265D-02 0.270D-02 0.297D-02-0.108D-02-0.184D-01-0.137D-01
 Coeff-Com:  0.723D-01 0.429D-01-0.842D-01-0.140D+00 0.199D-01 0.112D+01
 Coeff:     -0.612D-07 0.166D-04-0.996D-05 0.190D-03-0.329D-04-0.699D-03
 Coeff:     -0.265D-02 0.270D-02 0.297D-02-0.108D-02-0.184D-01-0.137D-01
 Coeff:      0.723D-01 0.429D-01-0.842D-01-0.140D+00 0.199D-01 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.47D-09 MaxDP=8.97D-07 DE= 1.19D-10 OVMax= 1.26D-07

 Error on total polarization charges =  0.01474
 SCF Done:  E(UBHandHLYP) =  -2747.58523182     A.U. after   18 cycles
            NFock= 18  Conv=0.55D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739151719191D+03 PE=-9.657237439073D+03 EE= 2.595403275364D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 12:15:18 2021, MaxMem=  4294967296 cpu:      2967.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13535999D+03


 **** Warning!!: The largest beta MO coefficient is  0.13944764D+03

 Leave Link  801 at Thu Jul 15 12:15:18 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 12:15:20 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 12:15:20 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 12:20:12 2021, MaxMem=  4294967296 cpu:      4584.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.60D+00 5.63D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-03 6.42D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-05 4.98D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-07 4.52D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-09 5.53D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-11 4.57D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-13 3.26D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-15 3.06D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.72D-15 8.84D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 8.11D-16 1.90D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 12:41:02 2021, MaxMem=  4294967296 cpu:     18746.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 15 12:41:19 2021, MaxMem=  4294967296 cpu:       248.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 12:41:19 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 12:45:10 2021, MaxMem=  4294967296 cpu:      3465.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.50185128D-01 5.66382190D+00-4.82624130D+00
 Polarizability= 1.69736907D+02-1.80665660D+00 1.59455349D+02
                -4.15022115D+00-5.00607132D+00 1.36141787D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000094354    0.000164110    0.000031300
      2        6           0.000588072    0.000029049    0.000249301
      3        1          -0.000058434   -0.000153237   -0.000059207
      4        1          -0.000008933    0.000123230    0.000084032
      5        1           0.000167040    0.000015317   -0.000010105
      6        6           0.000614361    0.000525968   -0.000223433
      7        8          -0.000323980   -0.000847644    0.000268146
      8        8          -0.000109531    0.000064137    0.000217531
      9        1          -0.000262931   -0.000126544    0.000031098
     10        7          -0.000375747   -0.000103512    0.000812758
     11        1          -0.000031855    0.000082569    0.000005075
     12        1          -0.000077929    0.000003430    0.000382266
     13        1          -0.000147999   -0.000303161   -0.000137780
     14        1          -0.000173233    0.000194823    0.000064643
     15        6           0.000637987   -0.000019201    0.000076255
     16        1           0.000078830    0.000213466    0.000125143
     17        1           0.000044124   -0.000071049   -0.000506891
     18        6           0.000081525    0.000110286   -0.000012275
     19        1          -0.000022038   -0.000010744    0.000067514
     20        8           0.000206359    0.000526598   -0.000288657
     21        6           0.000012045    0.000457130    0.000002819
     22        7          -0.000755915    0.000040916   -0.000263754
     23        1           0.000226494   -0.000175481    0.000424182
     24        8           0.000008417   -0.000150291    0.000127512
     25        1          -0.000377026   -0.000044685   -0.000052572
     26        1           0.000010742   -0.000081372    0.000237086
     27       29           0.000037633   -0.000512463   -0.001611693
     28       17          -0.000082432    0.000048355   -0.000040294
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001611693 RMS     0.000324768
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 12:45:10 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003478810 RMS     0.000512925
 Search for a local minimum.
 Step number  34 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51292D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1
 ITU=  0  0  0  0  1  1  1  1  0  1  0  0  1  0
     Eigenvalues ---   -0.00422   0.00111   0.00206   0.00272   0.00294
     Eigenvalues ---    0.00416   0.00550   0.01223   0.01314   0.01438
     Eigenvalues ---    0.01941   0.02526   0.02642   0.03184   0.03417
     Eigenvalues ---    0.03827   0.03956   0.04201   0.04310   0.04497
     Eigenvalues ---    0.04718   0.04833   0.04933   0.05129   0.05372
     Eigenvalues ---    0.05562   0.05635   0.05958   0.06316   0.06450
     Eigenvalues ---    0.06960   0.07415   0.08970   0.09811   0.10739
     Eigenvalues ---    0.11791   0.12666   0.13289   0.13371   0.15428
     Eigenvalues ---    0.15732   0.16030   0.16193   0.17093   0.17288
     Eigenvalues ---    0.17646   0.18230   0.19395   0.20562   0.21892
     Eigenvalues ---    0.23558   0.24115   0.24793   0.27749   0.29275
     Eigenvalues ---    0.30706   0.32883   0.33147   0.33314   0.35815
     Eigenvalues ---    0.35925   0.35978   0.36269   0.36350   0.36535
     Eigenvalues ---    0.36917   0.37147   0.38214   0.43680   0.47678
     Eigenvalues ---    0.47808   0.49038   0.52293   0.55799   0.56075
     Eigenvalues ---    0.86225   0.86773   2.39343
 Eigenvalue     1 is  -4.22D-03 should be greater than     0.000000 Eigenvector:
                          D26       D27       D17       D16       D21
   1                    0.48145   0.29417   0.23285   0.22403   0.20540
                          A49       D20       D19       D10       D18
   1                   -0.19930   0.19658   0.18254  -0.17888   0.17373
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.22171499D-03 EMin=-4.22151531D-03
 I=     1 Eig=   -4.22D-03 Dot1=  1.69D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.69D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  7.38D-05.
 Quintic linear search produced a step of  0.04049.
 Iteration  1 RMS(Cart)=  0.20474529 RMS(Int)=  0.01219224
 Iteration  2 RMS(Cart)=  0.04460716 RMS(Int)=  0.00082721
 Iteration  3 RMS(Cart)=  0.00094595 RMS(Int)=  0.00062921
 Iteration  4 RMS(Cart)=  0.00000087 RMS(Int)=  0.00062921
 ITry= 1 IFail=0 DXMaxC= 9.37D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88839   0.00025  -0.00001   0.00394   0.00393   2.89232
    R2        2.04856  -0.00001   0.00000   0.00003   0.00003   2.04859
    R3        2.04948   0.00015  -0.00001  -0.00089  -0.00090   2.04858
    R4        2.05125   0.00004   0.00000   0.00070   0.00070   2.05195
    R5        2.85806   0.00078  -0.00004   0.00137   0.00133   2.85939
    R6        2.77874   0.00000   0.00000   0.00420   0.00420   2.78294
    R7        2.05332  -0.00003   0.00000   0.00085   0.00085   2.05417
    R8        2.30471   0.00144   0.00000   0.00095   0.00095   2.30567
    R9        2.46057  -0.00017   0.00000   0.00026   0.00026   2.46083
   R10        3.79653   0.00071  -0.00004  -0.00422  -0.00426   3.79227
   R11        1.81517  -0.00006   0.00000  -0.00003  -0.00003   1.81514
   R12        1.91105   0.00022  -0.00001   0.00014   0.00013   1.91118
   R13        1.90801  -0.00032   0.00000   0.00051   0.00050   1.90852
   R14        2.05665   0.00011   0.00000   0.00153   0.00153   2.05818
   R15        2.87887   0.00047  -0.00001  -0.00066  -0.00068   2.87819
   R16        3.87366   0.00014  -0.00003  -0.00126  -0.00135   3.87232
   R17        2.87670  -0.00015  -0.00002  -0.00130  -0.00132   2.87538
   R18        2.77896   0.00045   0.00002  -0.00042  -0.00061   2.77835
   R19        2.04924  -0.00001   0.00000  -0.00024  -0.00023   2.04901
   R20        2.05249  -0.00007   0.00001  -0.00009  -0.00008   2.05240
   R21        2.05193   0.00008   0.00000   0.00038   0.00038   2.05231
   R22        1.91344  -0.00019   0.00000   0.00033   0.00052   1.91396
   R23        3.04637   0.00004   0.00001   0.00065   0.00069   3.04705
   R24        2.28800   0.00006   0.00000  -0.00280  -0.00275   2.28524
   R25        4.24705   0.00065   0.00000   0.01873   0.01876   4.26581
   R26        2.47948  -0.00032   0.00000   0.00285   0.00284   2.48232
   R27        1.90929   0.00008   0.00000   0.00014   0.00013   1.90942
   R28        3.85186   0.00041  -0.00008  -0.00023  -0.00030   3.85156
   R29        1.81235  -0.00009   0.00000  -0.00013  -0.00013   1.81222
   R30        4.31870   0.00004   0.00020   0.02596   0.02616   4.34486
    A1        1.94372  -0.00030  -0.00003  -0.01055  -0.01059   1.93313
    A2        1.90228   0.00009   0.00002  -0.00438  -0.00444   1.89784
    A3        1.93438   0.00021   0.00004   0.03217   0.03219   1.96658
    A4        1.88155   0.00008   0.00000  -0.00348  -0.00356   1.87799
    A5        1.89715  -0.00002  -0.00002  -0.00855  -0.00853   1.88862
    A6        1.90365  -0.00006  -0.00001  -0.00618  -0.00627   1.89739
    A7        1.92088  -0.00049   0.00005   0.01238   0.01218   1.93306
    A8        1.93478   0.00052   0.00006   0.02375   0.02367   1.95845
    A9        1.91100   0.00009  -0.00002  -0.02251  -0.02241   1.88859
   A10        1.87139   0.00056  -0.00001   0.00216   0.00176   1.87315
   A11        1.89512  -0.00002  -0.00009  -0.00973  -0.00979   1.88534
   A12        1.92998  -0.00067   0.00001  -0.00594  -0.00579   1.92419
   A13        2.11838   0.00301   0.00004   0.00684   0.00685   2.12523
   A14        2.09167  -0.00177  -0.00004  -0.00585  -0.00592   2.08575
   A15        2.07257  -0.00124   0.00001  -0.00053  -0.00056   2.07201
   A16        2.03402   0.00348   0.00008   0.01630   0.01638   2.05040
   A17        1.98962  -0.00014  -0.00004  -0.00402  -0.00407   1.98556
   A18        1.92192  -0.00032   0.00003  -0.00872  -0.00868   1.91323
   A19        1.91372   0.00028  -0.00004   0.00433   0.00430   1.91802
   A20        1.84309  -0.00009  -0.00001   0.00643   0.00643   1.84952
   A21        1.90251   0.00005  -0.00005  -0.00171  -0.00187   1.90064
   A22        2.32067   0.00004   0.00009   0.00512   0.00499   2.32566
   A23        1.82811  -0.00012  -0.00005   0.00396   0.00399   1.83210
   A24        1.87530   0.00009   0.00003  -0.00358  -0.00341   1.87189
   A25        1.58387  -0.00012   0.00008   0.01492   0.01531   1.59918
   A26        2.00100   0.00008   0.00007   0.00331   0.00356   2.00457
   A27        1.96775  -0.00016   0.00003   0.00406   0.00413   1.97188
   A28        1.82598   0.00009  -0.00011  -0.02373  -0.02417   1.80182
   A29        1.88031   0.00006  -0.00004  -0.00649  -0.00684   1.87347
   A30        1.90396  -0.00005  -0.00001  -0.00040  -0.00041   1.90355
   A31        1.94904   0.00034  -0.00005  -0.00354  -0.00359   1.94545
   A32        1.94816   0.00016   0.00004   0.00574   0.00579   1.95394
   A33        1.86037  -0.00010  -0.00001  -0.00047  -0.00048   1.85989
   A34        1.89402  -0.00011  -0.00001  -0.00219  -0.00220   1.89182
   A35        1.90547  -0.00027   0.00003   0.00056   0.00059   1.90607
   A36        1.16065   0.00017   0.00002  -0.00056  -0.00044   1.16021
   A37        1.96060   0.00008   0.00002  -0.00315  -0.00405   1.95655
   A38        2.12606   0.00002  -0.00003   0.00069   0.00000   2.12605
   A39        2.07427  -0.00002   0.00003  -0.00019   0.00015   2.07442
   A40        2.08196  -0.00001   0.00001  -0.00018   0.00015   2.08211
   A41        1.90760   0.00010   0.00002  -0.00149  -0.00112   1.90648
   A42        2.00654   0.00003   0.00002  -0.00354  -0.00435   2.00219
   A43        1.79624  -0.00002  -0.00001   0.00948   0.00981   1.80605
   A44        1.98034  -0.00013   0.00000  -0.00283  -0.00260   1.97774
   A45        1.98573  -0.00024  -0.00001  -0.00002  -0.00003   1.98570
   A46        1.64159   0.00077  -0.00015   0.09864   0.09926   1.74085
   A47        1.63225   0.00037  -0.00001  -0.00500   0.00021   1.63246
   A48        1.34084  -0.00013  -0.00002  -0.01108  -0.01175   1.32909
   A49        1.85355   0.00007  -0.00032  -0.11958  -0.11930   1.73424
   A50        1.62251   0.00007  -0.00003  -0.00198   0.00015   1.62266
   A51        2.98242   0.00065  -0.00017   0.08756   0.08751   3.06994
   A52        3.21368   0.00065  -0.00006   0.03573   0.03319   3.24686
    D1       -1.02193   0.00033   0.00002   0.01330   0.01345  -1.00848
    D2       -3.08929  -0.00037  -0.00004  -0.01196  -0.01209  -3.10138
    D3        1.05994   0.00006  -0.00008  -0.00497  -0.00498   1.05496
    D4       -3.09556   0.00035   0.00003   0.02679   0.02692  -3.06864
    D5        1.12027  -0.00035  -0.00003   0.00154   0.00137   1.12164
    D6       -1.01369   0.00008  -0.00007   0.00852   0.00848  -1.00520
    D7        1.09243   0.00025   0.00000   0.01735   0.01742   1.10985
    D8       -0.97492  -0.00046  -0.00005  -0.00791  -0.00813  -0.98305
    D9       -3.10888  -0.00002  -0.00009  -0.00092  -0.00101  -3.10990
   D10       -1.83949   0.00011  -0.00026  -0.10733  -0.10759  -1.94708
   D11        1.26539   0.00027  -0.00007  -0.09243  -0.09250   1.17290
   D12        0.26645   0.00080  -0.00016  -0.07012  -0.07030   0.19615
   D13       -2.91186   0.00096   0.00003  -0.05522  -0.05520  -2.96706
   D14        2.35217   0.00030  -0.00021  -0.08128  -0.08147   2.27069
   D15       -0.82614   0.00046  -0.00002  -0.06638  -0.06638  -0.89252
   D16       -2.50067   0.00015  -0.00010   0.13442   0.13435  -2.36632
   D17       -0.47995   0.00002  -0.00012   0.13971   0.13961  -0.34034
   D18        1.68541   0.00010  -0.00019   0.10424   0.10401   1.78942
   D19       -2.57705  -0.00004  -0.00021   0.10953   0.10927  -2.46778
   D20       -0.37781   0.00017  -0.00007   0.11795   0.11789  -0.25992
   D21        1.64291   0.00003  -0.00010   0.12324   0.12315   1.76606
   D22       -0.04591   0.00094   0.00063  -0.03651  -0.03586  -0.08177
   D23        3.13201   0.00080   0.00044  -0.05114  -0.05073   3.08128
   D24        0.06635   0.00010  -0.00012  -0.02890  -0.02899   0.03736
   D25       -3.11099   0.00034   0.00007  -0.01423  -0.01420  -3.12519
   D26        1.69961  -0.00008   0.00131   0.28887   0.28965   1.98926
   D27       -2.72420   0.00009   0.00098   0.17650   0.17801  -2.54619
   D28       -1.20890   0.00009  -0.00009  -0.00197  -0.00206  -1.21096
   D29        0.84288   0.00014  -0.00013  -0.00492  -0.00504   0.83784
   D30        2.98139   0.00016  -0.00010  -0.00259  -0.00268   2.97870
   D31        1.17352   0.00010   0.00004   0.01081   0.01087   1.18439
   D32       -3.05788   0.00015   0.00000   0.00786   0.00788  -3.05000
   D33       -0.91938   0.00017   0.00003   0.01019   0.01024  -0.90914
   D34        3.03203   0.00016  -0.00004  -0.00785  -0.00802   3.02401
   D35       -1.19938   0.00021  -0.00008  -0.01079  -0.01100  -1.21038
   D36        0.93913   0.00022  -0.00005  -0.00846  -0.00865   0.93048
   D37        0.87196   0.00014  -0.00006  -0.00505  -0.00500   0.86696
   D38        2.92375   0.00019  -0.00010  -0.00800  -0.00799   2.91576
   D39       -1.22094   0.00020  -0.00007  -0.00567  -0.00563  -1.22657
   D40        0.15602  -0.00010   0.00025   0.05198   0.05239   0.20841
   D41       -1.88967  -0.00007   0.00019   0.03620   0.03621  -1.85346
   D42        2.37328  -0.00014   0.00011   0.03166   0.03159   2.40487
   D43        1.64263   0.00008  -0.00020   0.01069   0.01057   1.65321
   D44       -1.45293   0.00019  -0.00020   0.00234   0.00216  -1.45077
   D45       -2.55622   0.00011  -0.00026   0.01311   0.01298  -2.54324
   D46        0.63140   0.00022  -0.00026   0.00476   0.00457   0.63597
   D47       -0.85045   0.00005  -0.00019   0.01948   0.01956  -0.83089
   D48        2.33717   0.00016  -0.00019   0.01113   0.01115   2.34832
   D49       -0.35023   0.00001  -0.00020   0.01570   0.01555  -0.33469
   D50        2.83739   0.00012  -0.00020   0.00735   0.00713   2.84452
   D51        0.77372  -0.00013   0.00023   0.04057   0.04083   0.81456
   D52       -1.47657  -0.00006   0.00019   0.04872   0.04894  -1.42763
   D53       -1.32286  -0.00016   0.00024   0.04262   0.04294  -1.27992
   D54        2.71003  -0.00009   0.00020   0.05076   0.05105   2.76107
   D55        2.73493  -0.00019   0.00017   0.04037   0.04061   2.77553
   D56        0.48463  -0.00013   0.00013   0.04851   0.04871   0.53334
   D57        0.05969   0.00012   0.00018  -0.06237  -0.06198  -0.00229
   D58       -3.12812   0.00001   0.00018  -0.05398  -0.05353   3.10153
   D59       -2.89812   0.00051  -0.00013   0.10251   0.09972  -2.79841
   D60        0.17139  -0.00014  -0.00008   0.06678   0.06653   0.23792
   D61        1.72945  -0.00012  -0.00004   0.08984   0.09272   1.82217
   D62       -0.07679   0.00011  -0.00010  -0.00322  -0.00331  -0.08009
   D63        3.10965   0.00021  -0.00010  -0.01138  -0.01150   3.09815
   D64       -0.36617   0.00019  -0.00004  -0.05917  -0.05909  -0.42527
   D65       -2.21536   0.00013   0.00028   0.06305   0.06365  -2.15171
   D66        1.71918   0.00008  -0.00009  -0.05581  -0.05600   1.66318
   D67       -0.13000   0.00002   0.00023   0.06641   0.06674  -0.06327
   D68       -2.57986   0.00014  -0.00009  -0.05133  -0.05134  -2.63119
   D69        1.85414   0.00008   0.00023   0.07089   0.07140   1.92554
         Item               Value     Threshold  Converged?
 Maximum Force            0.003479     0.000450     NO 
 RMS     Force            0.000513     0.000300     NO 
 Maximum Displacement     0.936962     0.001800     NO 
 RMS     Displacement     0.233543     0.001200     NO 
 Predicted change in Energy=-7.869177D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 12:45:15 2021, MaxMem=  4294967296 cpu:        66.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.916923    1.871819    1.835031
      2          6           0       -4.033548    0.930336    1.377487
      3          1           0       -2.068761    1.309191    2.208220
      4          1           0       -3.288715    2.483132    2.649436
      5          1           0       -2.568021    2.524646    1.040585
      6          6           0       -3.532496   -0.016211    0.308592
      7          8           0       -3.920411    0.055439   -0.845985
      8          8           0       -2.645824   -0.919070    0.615876
      9          1           0       -2.402081   -0.921761    1.544961
     10          7           0       -5.181288    1.660661    0.813507
     11          1           0       -4.348486    0.336516    2.231775
     12          1           0       -6.042039    1.272647    1.175984
     13          1           0       -5.159986    2.623054    1.119011
     14          1           0       -5.722381    4.668966   -1.002689
     15          6           0       -6.035386    4.200544   -1.934803
     16          1           0       -7.909381    5.213403   -2.126043
     17          1           0       -6.569704    6.153531   -2.716073
     18          6           0       -6.974556    5.146717   -2.671331
     19          1           0       -7.226015    2.589491   -2.365952
     20          8           0       -4.211994    2.799342   -2.590159
     21          6           0       -4.741146    3.883823   -2.669545
     22          7           0       -6.667360    2.919136   -1.588100
     23          1           0       -7.316542    3.063237   -0.827348
     24          8           0       -4.164533    4.830304   -3.374672
     25          1           0       -7.189304    4.802827   -3.678851
     26          1           0       -4.669687    5.644454   -3.415080
     27         29           0       -5.363595    1.387917   -1.256960
     28         17           0       -6.329788    0.058819   -2.865155
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530552   0.000000
     3  H    1.084066   2.166573   0.000000
     4  H    1.084061   2.140982   1.749599   0.000000
     5  H    1.085846   2.191597   1.757829   1.763384   0.000000
     6  C    2.504716   1.513123   2.740036   3.433030   2.814601
     7  O    3.390291   2.392085   3.785323   4.302406   3.388965
     8  O    3.057596   2.434365   2.798877   4.015427   3.470679
     9  H    2.855397   2.473863   2.351204   3.687720   3.487069
    10  N    2.493080   1.472669   3.428787   2.762050   2.761738
    11  H    2.136337   1.087022   2.478669   2.430127   3.062173
    12  H    3.249570   2.047393   4.105337   3.349198   3.695218
    13  H    2.471512   2.049626   3.531046   2.421452   2.595018
    14  H    4.873118   4.742863   5.911596   4.902918   4.327016
    15  C    5.418434   5.066841   6.423292   5.613283   4.866640
    16  H    7.195898   6.755847   8.254790   7.184019   6.766615
    17  H    7.237985   7.104301   8.244683   7.281855   6.579875
    18  C    6.891781   6.543724   7.912234   6.999333   6.330176
    19  H    6.060659   5.192107   7.011383   6.377127   5.771101
    20  O    4.703171   4.389446   5.462457   5.329707   3.995047
    21  C    5.259958   5.059867   6.128864   5.688853   4.509424
    22  N    5.184639   4.437003   6.176657   5.437099   4.885713
    23  H    5.278673   4.493174   6.311146   5.352376   5.131053
    24  O    6.119655   6.148978   6.925257   6.524274   5.230622
    25  H    7.566171   7.107850   8.548863   7.787348   6.987091
    26  H    6.698405   6.752502   7.561800   6.977062   5.831222
    27  Cu   3.972503   2.986422   4.782218   4.556813   3.792901
    28  Cl   6.084930   4.902272   6.742323   6.748046   5.957012
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220106   0.000000
     8  O    1.302215   2.170548   0.000000
     9  H    1.904329   2.996143   0.960530   0.000000
    10  N    2.405276   2.630677   3.622519   3.863666   0.000000
    11  H    2.118700   3.120074   2.662083   2.417326   2.111493
    12  H    2.951497   3.173525   4.080640   4.266248   1.011354
    13  H    3.204875   3.462716   4.372734   4.511451   1.009944
    14  H    5.335348   4.955429   6.581117   6.983634   3.555453
    15  C    5.392430   4.779177   6.648725   7.179671   3.838450
    16  H    7.241094   6.644925   8.534072   9.024792   5.357745
    17  H    7.512586   6.906715   8.747595   9.251230   5.879756
    18  C    6.883570   6.211344   8.144779   8.689711   5.245236
    19  H    5.252137   4.433817   6.494570   7.134036   3.892634
    20  O    4.097781   3.264378   5.153458   5.849924   3.717670
    21  C    5.053751   4.319201   6.184832   6.806389   4.155458
    22  N    4.694792   4.036982   5.980141   6.539203   3.091907
    23  H    5.009228   4.536618   6.305337   6.757218   3.036270
    24  O    6.120017   5.408621   7.161442   7.771440   5.349886
    25  H    7.245348   6.422498   8.475140   9.109151   5.838375
    26  H    6.870376   6.196672   7.963948   8.535762   5.832092
    27  Cu   2.788450   2.006783   4.026907   4.685717   2.096297
    28  Cl   4.231210   3.143590   5.161921   5.986447   4.173429
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.204350   0.000000
    13  H    2.669276   1.613958   0.000000
    14  H    5.578483   4.047688   3.000609   0.000000
    15  C    5.927623   4.271957   3.546912   1.089141   0.000000
    16  H    7.446784   5.469909   4.979906   2.518195   2.138765
    17  H    7.953156   6.264948   5.399949   2.420243   2.170262
    18  C    7.353552   5.538938   4.901860   2.140223   1.523075
    19  H    5.873258   3.959948   4.051490   2.905791   2.049141
    20  O    5.416197   4.456871   3.832455   2.880421   2.391154
    21  C    6.063045   4.826869   4.014739   2.087506   1.521583
    22  N    5.161255   3.277516   3.112602   2.073064   1.470238
    23  H    5.059901   2.973871   2.938164   2.269462   2.039923
    24  O    7.187505   6.073749   5.104515   2.842398   2.443341
    25  H    7.934336   6.111286   5.647037   3.054771   2.176229
    26  H    7.756568   6.486441   5.470579   2.807023   2.478151
    27  Cu   3.782481   2.528397   2.685565   3.310387   2.970126
    28  Cl   5.475524   4.229301   4.880299   5.009109   4.255128
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739744   0.000000
    18  C    1.084290   1.086085   0.000000
    19  H    2.722033   3.640840   2.587643   0.000000
    20  O    4.440019   4.101858   3.626087   3.029625   0.000000
    21  C    3.478634   2.915024   2.565740   2.818162   1.209299
    22  N    2.663768   3.426831   2.495972   1.012826   2.654674
    23  H    2.580946   3.697968   2.803234   1.612432   3.579856
    24  O    3.966072   2.823036   2.913938   3.925740   2.177733
    25  H    1.760197   1.770662   1.086035   2.573696   3.750144
    26  H    3.513267   2.087544   2.472514   4.119258   2.997439
    27  Cu   4.676610   5.127845   4.327149   2.478356   2.257372
    28  Cl   5.441612   6.101254   5.132251   2.730700   3.474355
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.410486   0.000000
    23  H    3.271043   1.010419   0.000000
    24  O    1.313588   3.620573   4.421148   0.000000
    25  H    2.802988   2.862159   3.342669   3.040151   0.000000
    26  H    1.913309   3.841343   4.512747   0.958986   2.669528
    27  Cu   2.934687   2.038158   2.608691   4.215743   4.567317
    28  Cl   4.146408   3.150593   3.762030   5.264504   4.889426
                   26         27         28
    26  H    0.000000
    27  Cu   4.822562   0.000000
    28  Cl   5.853005   2.299200   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.59D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.697323    2.453947   -0.169682
      2          6           0       -2.587994    1.033053   -0.727981
      3          1           0       -3.656134    2.604312    0.313298
      4          1           0       -2.630581    3.157278   -0.991910
      5          1           0       -1.915907    2.682723    0.548727
      6          6           0       -2.778077    0.009394    0.369986
      7          8           0       -1.861892   -0.699664    0.752741
      8          8           0       -3.941492   -0.107808    0.943130
      9          1           0       -4.613393    0.473109    0.577476
     10          7           0       -1.275284    0.776528   -1.344211
     11          1           0       -3.380422    0.893383   -1.458849
     12          1           0       -1.401730    0.296135   -2.225160
     13          1           0       -0.823448    1.651765   -1.567348
     14          1           0        2.086295    1.826445   -0.855633
     15          6           0        2.471651    0.866088   -0.515865
     16          1           0        4.047232    0.688129   -1.951200
     17          1           0        4.486191    1.670461   -0.584068
     18          6           0        3.948892    0.772441   -0.874675
     19          1           0        2.144795   -1.067599   -1.110002
     20          8           0        1.174192    0.302260    1.411911
     21          6           0        2.172092    0.827710    0.975446
     22          7           0        1.658704   -0.180095   -1.153216
     23          1           0        1.558792    0.028939   -2.136715
     24          8           0        3.002081    1.419156    1.804194
     25          1           0        4.423534   -0.091331   -0.418511
     26          1           0        3.784200    1.775835    1.379078
     27         29           0       -0.115140   -0.564323   -0.225888
     28         17           0        0.375715   -2.793330    0.051434
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7214920      0.3444584      0.2892729
 Leave Link  202 at Thu Jul 15 12:45:15 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1560.8503512136 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2200
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.36D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     131
 GePol: Fraction of low-weight points (<1% of avg)   =       5.95%
 GePol: Cavity surface area                          =    297.735 Ang**2
 GePol: Cavity volume                                =    305.442 Ang**3
 Leave Link  301 at Thu Jul 15 12:45:15 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.27D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.83D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 12:45:17 2021, MaxMem=  4294967296 cpu:        30.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 12:45:17 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998432   -0.052249   -0.017003   -0.010691 Ang=  -6.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04752323883    
 Leave Link  401 at Thu Jul 15 12:45:38 2021, MaxMem=  4294967296 cpu:       300.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14520000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2184.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.66D-15 for   1545    788.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2184.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.97D-12 for   1548   1523.
 E= -2747.48029169106    
 DIIS: error= 2.41D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48029169106     IErMin= 1 ErrMin= 2.41D-02
 ErrMax= 2.41D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D+00 BMatP= 2.34D+00
 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.27D-02 MaxDP=1.23D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.09D-02    CP:  1.54D+00
 E= -2745.43081975935     Delta-E=        2.049471931711 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.35D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.48029169106     IErMin= 1 ErrMin= 2.41D-02
 ErrMax= 7.35D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D+01 BMatP= 2.34D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D+00 0.117D+00
 Coeff:      0.883D+00 0.117D+00
 Gap=    -0.160 Goal=   None    Shift=    0.000
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.23D-01 MaxDP=1.90D+01 DE= 2.05D+00 OVMax= 5.23D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.28D-02    CP:  1.06D+00 -7.30D-02
 E= -2747.48676718203     Delta-E=       -2.055947422680 Rises=F Damp=F
 DIIS: error= 2.06D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48676718203     IErMin= 3 ErrMin= 2.06D-02
 ErrMax= 2.06D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.34D-01 BMatP= 2.34D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.715D-01 0.158D+00 0.770D+00
 Coeff:      0.715D-01 0.158D+00 0.770D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.80D-02 MaxDP=2.71D+00 DE=-2.06D+00 OVMax= 5.44D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.04D-03    CP:  9.36D-01  9.97D-02  2.93D-01
 E= -2747.57931487049     Delta-E=       -0.092547688460 Rises=F Damp=F
 DIIS: error= 2.17D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57931487049     IErMin= 4 ErrMin= 2.17D-03
 ErrMax= 2.17D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-02 BMatP= 9.34D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-03 0.154D-01 0.105D+00 0.879D+00
 Coeff:      0.251D-03 0.154D-01 0.105D+00 0.879D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.88D-03 MaxDP=3.77D-01 DE=-9.25D-02 OVMax= 2.44D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.63D-03    CP:  9.12D-01  1.16D-01  2.14D-01  1.09D+00
 E= -2747.58201942076     Delta-E=       -0.002704550272 Rises=F Damp=F
 DIIS: error= 1.12D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58201942076     IErMin= 5 ErrMin= 1.12D-03
 ErrMax= 1.12D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-03 BMatP= 1.49D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-02-0.276D-02 0.249D-01 0.369D+00 0.610D+00
 Coeff:     -0.132D-02-0.276D-02 0.249D-01 0.369D+00 0.610D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.26D-04 MaxDP=1.25D-01 DE=-2.70D-03 OVMax= 9.26D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.52D-04    CP:  9.19D-01  1.12D-01  2.32D-01  1.07D+00  8.73D-01
 E= -2747.58327390385     Delta-E=       -0.001254483082 Rises=F Damp=F
 DIIS: error= 5.86D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58327390385     IErMin= 6 ErrMin= 5.86D-04
 ErrMax= 5.86D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-03 BMatP= 6.64D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.689D-03-0.227D-02 0.212D-01 0.535D-01 0.228D+00 0.700D+00
 Coeff:     -0.689D-03-0.227D-02 0.212D-01 0.535D-01 0.228D+00 0.700D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.66D-04 MaxDP=1.35D-01 DE=-1.25D-03 OVMax= 4.33D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.39D-04    CP:  9.26D-01  1.02D-01  2.63D-01  1.03D+00  7.88D-01
                    CP:  1.14D+00
 E= -2747.58352168286     Delta-E=       -0.000247779012 Rises=F Damp=F
 DIIS: error= 2.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58352168286     IErMin= 7 ErrMin= 2.35D-04
 ErrMax= 2.35D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-04 BMatP= 1.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-04-0.643D-03 0.909D-02-0.658D-01-0.643D-01 0.221D+00
 Coeff-Com:  0.900D+00
 Coeff:     -0.591D-04-0.643D-03 0.909D-02-0.658D-01-0.643D-01 0.221D+00
 Coeff:      0.900D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.92D-04 MaxDP=7.20D-02 DE=-2.48D-04 OVMax= 5.01D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  9.28D-01  9.70D-02  2.83D-01  1.00D+00  7.64D-01
                    CP:  1.34D+00  1.27D+00
 E= -2747.58359933573     Delta-E=       -0.000077652870 Rises=F Damp=F
 DIIS: error= 8.82D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58359933573     IErMin= 8 ErrMin= 8.82D-05
 ErrMax= 8.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-05 BMatP= 2.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-04 0.654D-04-0.871D-03-0.165D-01-0.449D-01-0.945D-01
 Coeff-Com:  0.224D+00 0.932D+00
 Coeff:      0.558D-04 0.654D-04-0.871D-03-0.165D-01-0.449D-01-0.945D-01
 Coeff:      0.224D+00 0.932D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.75D-02 DE=-7.77D-05 OVMax= 3.17D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.01D-05    CP:  9.28D-01  9.63D-02  2.87D-01  9.99D-01  7.62D-01
                    CP:  1.37D+00  1.43D+00  1.42D+00
 E= -2747.58361586842     Delta-E=       -0.000016532688 Rises=F Damp=F
 DIIS: error= 4.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58361586842     IErMin= 9 ErrMin= 4.29D-05
 ErrMax= 4.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-06 BMatP= 2.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-04 0.118D-03-0.999D-03 0.215D-02-0.804D-02-0.753D-01
 Coeff-Com: -0.367D-01 0.386D+00 0.733D+00
 Coeff:      0.416D-04 0.118D-03-0.999D-03 0.215D-02-0.804D-02-0.753D-01
 Coeff:     -0.367D-01 0.386D+00 0.733D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.30D-05 MaxDP=1.02D-02 DE=-1.65D-05 OVMax= 1.42D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.27D-01  9.61D-02  2.88D-01  9.96D-01  7.60D-01
                    CP:  1.37D+00  1.49D+00  1.63D+00  1.54D+00
 E= -2747.58362099015     Delta-E=       -0.000005121732 Rises=F Damp=F
 DIIS: error= 4.09D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58362099015     IErMin=10 ErrMin= 4.09D-05
 ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-06 BMatP= 7.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-05-0.206D-05 0.549D-03 0.303D-02 0.925D-02 0.838D-02
 Coeff-Com: -0.610D-01-0.169D+00 0.102D+00 0.111D+01
 Coeff:     -0.227D-05-0.206D-05 0.549D-03 0.303D-02 0.925D-02 0.838D-02
 Coeff:     -0.610D-01-0.169D+00 0.102D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.30D-05 MaxDP=1.12D-02 DE=-5.12D-06 OVMax= 1.51D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  9.27D-01  9.60D-02  2.90D-01  9.94D-01  7.59D-01
                    CP:  1.36D+00  1.52D+00  1.86D+00  2.06D+00  1.83D+00
 E= -2747.58362529579     Delta-E=       -0.000004305641 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58362529579     IErMin=11 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-06 BMatP= 2.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-04-0.387D-04 0.401D-03-0.476D-03 0.284D-02 0.247D-01
 Coeff-Com:  0.118D-01-0.116D+00-0.234D+00-0.197D-01 0.133D+01
 Coeff:     -0.172D-04-0.387D-04 0.401D-03-0.476D-03 0.284D-02 0.247D-01
 Coeff:      0.118D-01-0.116D+00-0.234D+00-0.197D-01 0.133D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.45D-05 MaxDP=8.52D-03 DE=-4.31D-06 OVMax= 1.75D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.26D-01  9.63D-02  2.90D-01  9.94D-01  7.61D-01
                    CP:  1.35D+00  1.50D+00  2.03D+00  2.43D+00  2.73D+00
                    CP:  2.14D+00
 E= -2747.58362922500     Delta-E=       -0.000003929214 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58362922500     IErMin=12 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.64D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-05 0.653D-05-0.751D-03-0.296D-02-0.103D-01-0.971D-02
 Coeff-Com:  0.681D-01 0.191D+00-0.979D-01-0.121D+01 0.292D-01 0.204D+01
 Coeff:     -0.336D-05 0.653D-05-0.751D-03-0.296D-02-0.103D-01-0.971D-02
 Coeff:      0.681D-01 0.191D+00-0.979D-01-0.121D+01 0.292D-01 0.204D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.29D-02 DE=-3.93D-06 OVMax= 3.44D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.15D-05    CP:  9.25D-01  9.68D-02  2.88D-01  9.94D-01  7.65D-01
                    CP:  1.34D+00  1.47D+00  2.23D+00  2.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58363481482     Delta-E=       -0.000005589818 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58363481482     IErMin=13 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-07 BMatP= 9.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.886D-05 0.327D-04-0.753D-03-0.134D-02-0.708D-02-0.214D-01
 Coeff-Com:  0.301D-01 0.173D+00 0.117D+00-0.630D+00-0.960D+00 0.110D+01
 Coeff-Com:  0.120D+01
 Coeff:      0.886D-05 0.327D-04-0.753D-03-0.134D-02-0.708D-02-0.214D-01
 Coeff:      0.301D-01 0.173D+00 0.117D+00-0.630D+00-0.960D+00 0.110D+01
 Coeff:      0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.85D-05 MaxDP=1.17D-02 DE=-5.59D-06 OVMax= 3.14D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.50D-05    CP:  9.25D-01  9.73D-02  2.87D-01  9.95D-01  7.69D-01
                    CP:  1.35D+00  1.43D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00
 E= -2747.58363749688     Delta-E=       -0.000002682055 Rises=F Damp=F
 DIIS: error= 7.98D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58363749688     IErMin=14 ErrMin= 7.98D-06
 ErrMax= 7.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-07 BMatP= 4.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-05 0.129D-04-0.118D-03 0.400D-03 0.473D-03-0.721D-02
 Coeff-Com: -0.105D-01 0.907D-02 0.932D-01 0.145D+00-0.443D+00-0.245D+00
 Coeff-Com:  0.535D+00 0.923D+00
 Coeff:      0.673D-05 0.129D-04-0.118D-03 0.400D-03 0.473D-03-0.721D-02
 Coeff:     -0.105D-01 0.907D-02 0.932D-01 0.145D+00-0.443D+00-0.245D+00
 Coeff:      0.535D+00 0.923D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=6.86D-03 DE=-2.68D-06 OVMax= 1.36D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  9.24D-01  9.75D-02  2.86D-01  9.96D-01  7.72D-01
                    CP:  1.36D+00  1.40D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00  1.57D+00
 E= -2747.58363795004     Delta-E=       -0.000000453164 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58363795004     IErMin=15 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-08 BMatP= 1.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-06-0.439D-05 0.220D-03 0.522D-03 0.234D-02 0.383D-02
 Coeff-Com: -0.132D-01-0.505D-01-0.339D-02 0.246D+00 0.147D+00-0.434D+00
 Coeff-Com: -0.189D+00 0.331D+00 0.958D+00
 Coeff:      0.156D-06-0.439D-05 0.220D-03 0.522D-03 0.234D-02 0.383D-02
 Coeff:     -0.132D-01-0.505D-01-0.339D-02 0.246D+00 0.147D+00-0.434D+00
 Coeff:     -0.189D+00 0.331D+00 0.958D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-05 MaxDP=2.90D-03 DE=-4.53D-07 OVMax= 4.89D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  9.24D-01  9.75D-02  2.86D-01  9.96D-01  7.74D-01
                    CP:  1.36D+00  1.39D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.79D+00  1.58D+00
 E= -2747.58363800878     Delta-E=       -0.000000058742 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58363800878     IErMin=16 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-09 BMatP= 3.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.624D-06-0.144D-05 0.831D-04-0.294D-05 0.290D-03 0.167D-02
 Coeff-Com: -0.102D-02-0.101D-01-0.135D-01 0.240D-01 0.856D-01-0.445D-01
 Coeff-Com: -0.106D+00-0.670D-01 0.176D+00 0.954D+00
 Coeff:     -0.624D-06-0.144D-05 0.831D-04-0.294D-05 0.290D-03 0.167D-02
 Coeff:     -0.102D-02-0.101D-01-0.135D-01 0.240D-01 0.856D-01-0.445D-01
 Coeff:     -0.106D+00-0.670D-01 0.176D+00 0.954D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=1.80D-04 DE=-5.87D-08 OVMax= 8.36D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.24D-01  9.75D-02  2.86D-01  9.96D-01  7.74D-01
                    CP:  1.36D+00  1.39D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.70D+00
                    CP:  1.44D+00
 E= -2747.58363801517     Delta-E=       -0.000000006383 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58363801517     IErMin=17 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-09 BMatP= 5.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-06-0.342D-06-0.364D-04-0.970D-04-0.461D-03-0.460D-03
 Coeff-Com:  0.290D-02 0.999D-02-0.259D-02-0.536D-01-0.140D-01 0.952D-01
 Coeff-Com:  0.180D-01-0.102D+00-0.194D+00 0.279D+00 0.962D+00
 Coeff:     -0.468D-06-0.342D-06-0.364D-04-0.970D-04-0.461D-03-0.460D-03
 Coeff:      0.290D-02 0.999D-02-0.259D-02-0.536D-01-0.140D-01 0.952D-01
 Coeff:      0.180D-01-0.102D+00-0.194D+00 0.279D+00 0.962D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.14D-04 DE=-6.38D-09 OVMax= 3.62D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.48D-07    CP:  9.24D-01  9.76D-02  2.86D-01  9.96D-01  7.74D-01
                    CP:  1.36D+00  1.39D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.73D+00
                    CP:  1.52D+00  1.51D+00
 E= -2747.58363801830     Delta-E=       -0.000000003131 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58363801830     IErMin=18 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.46D-10 BMatP= 2.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-06 0.983D-06-0.367D-04-0.562D-05-0.149D-03-0.637D-03
 Coeff-Com:  0.703D-03 0.459D-02 0.472D-02-0.134D-01-0.327D-01 0.240D-01
 Coeff-Com:  0.403D-01 0.179D-01-0.761D-01-0.343D+00 0.272D-01 0.135D+01
 Coeff:      0.145D-06 0.983D-06-0.367D-04-0.562D-05-0.149D-03-0.637D-03
 Coeff:      0.703D-03 0.459D-02 0.472D-02-0.134D-01-0.327D-01 0.240D-01
 Coeff:      0.403D-01 0.179D-01-0.761D-01-0.343D+00 0.272D-01 0.135D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.05D-04 DE=-3.13D-09 OVMax= 5.06D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  9.24D-01  9.76D-02  2.86D-01  9.96D-01  7.74D-01
                    CP:  1.36D+00  1.39D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.72D+00
                    CP:  1.52D+00  2.03D+00  2.14D+00
 E= -2747.58363802089     Delta-E=       -0.000000002588 Rises=F Damp=F
 DIIS: error= 9.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58363802089     IErMin=19 ErrMin= 9.14D-07
 ErrMax= 9.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-10 BMatP= 9.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-06-0.278D-06 0.246D-04 0.389D-04 0.233D-03 0.325D-03
 Coeff-Com: -0.146D-02-0.554D-02-0.421D-03 0.256D-01 0.160D-01-0.461D-01
 Coeff-Com: -0.190D-01 0.366D-01 0.106D+00-0.235D-01-0.421D+00-0.331D+00
 Coeff-Com:  0.166D+01
 Coeff:      0.177D-06-0.278D-06 0.246D-04 0.389D-04 0.233D-03 0.325D-03
 Coeff:     -0.146D-02-0.554D-02-0.421D-03 0.256D-01 0.160D-01-0.461D-01
 Coeff:     -0.190D-01 0.366D-01 0.106D+00-0.235D-01-0.421D+00-0.331D+00
 Coeff:      0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.79D-07 MaxDP=1.02D-04 DE=-2.59D-09 OVMax= 5.72D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  9.24D-01  9.76D-02  2.86D-01  9.96D-01  7.74D-01
                    CP:  1.36D+00  1.39D+00  2.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.71D+00
                    CP:  1.53D+00  2.46D+00  3.00D+00  2.17D+00
 E= -2747.58363802286     Delta-E=       -0.000000001975 Rises=F Damp=F
 DIIS: error= 6.80D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58363802286     IErMin=20 ErrMin= 6.80D-07
 ErrMax= 6.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-10 BMatP= 5.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-07-0.452D-06 0.227D-04-0.331D-05 0.589D-04 0.357D-03
 Coeff-Com: -0.251D-03-0.221D-02-0.276D-02 0.574D-02 0.179D-01-0.101D-01
 Coeff-Com: -0.221D-01-0.153D-01 0.364D-01 0.228D+00 0.161D-01-0.885D+00
 Coeff-Com: -0.788D-01 0.171D+01
 Coeff:     -0.349D-07-0.452D-06 0.227D-04-0.331D-05 0.589D-04 0.357D-03
 Coeff:     -0.251D-03-0.221D-02-0.276D-02 0.574D-02 0.179D-01-0.101D-01
 Coeff:     -0.221D-01-0.153D-01 0.364D-01 0.228D+00 0.161D-01-0.885D+00
 Coeff:     -0.788D-01 0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.50D-04 DE=-1.98D-09 OVMax= 6.61D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58363802422     Delta-E=       -0.000000001364 Rises=F Damp=F
 DIIS: error= 3.91D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58363802422     IErMin=20 ErrMin= 3.91D-07
 ErrMax= 3.91D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-10 BMatP= 2.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-06-0.885D-05-0.142D-04-0.938D-04-0.991D-04 0.675D-03
 Coeff-Com:  0.234D-02-0.946D-04-0.113D-01-0.590D-02 0.213D-01 0.620D-02
 Coeff-Com: -0.203D-01-0.494D-01 0.465D-01 0.234D+00 0.398D-01-0.901D+00
 Coeff-Com:  0.156D+00 0.148D+01
 Coeff:     -0.102D-06-0.885D-05-0.142D-04-0.938D-04-0.991D-04 0.675D-03
 Coeff:      0.234D-02-0.946D-04-0.113D-01-0.590D-02 0.213D-01 0.620D-02
 Coeff:     -0.203D-01-0.494D-01 0.465D-01 0.234D+00 0.398D-01-0.901D+00
 Coeff:      0.156D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.14D-04 DE=-1.36D-09 OVMax= 5.34D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.72D-07    CP:  1.00D+00
 E= -2747.58363802486     Delta-E=       -0.000000000633 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58363802486     IErMin=20 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-05-0.152D-05-0.251D-04-0.108D-03 0.170D-03 0.876D-03
 Coeff-Com:  0.813D-03-0.295D-02-0.611D-02 0.527D-02 0.761D-02 0.382D-02
 Coeff-Com: -0.170D-01-0.805D-01 0.155D-01 0.350D+00-0.664D-01-0.673D+00
 Coeff-Com:  0.175D+00 0.129D+01
 Coeff:     -0.964D-05-0.152D-05-0.251D-04-0.108D-03 0.170D-03 0.876D-03
 Coeff:      0.813D-03-0.295D-02-0.611D-02 0.527D-02 0.761D-02 0.382D-02
 Coeff:     -0.170D-01-0.805D-01 0.155D-01 0.350D+00-0.664D-01-0.673D+00
 Coeff:      0.175D+00 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=3.76D-05 DE=-6.33D-10 OVMax= 2.75D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.40D+00
 E= -2747.58363802499     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 6.24D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58363802499     IErMin=20 ErrMin= 6.24D-08
 ErrMax= 6.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-11 BMatP= 3.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-05 0.252D-04 0.175D-04-0.176D-03-0.582D-03 0.136D-03
 Coeff-Com:  0.291D-02 0.500D-03-0.550D-02 0.251D-04 0.765D-02 0.114D-01
 Coeff-Com: -0.398D-01-0.739D-01 0.101D+00 0.275D+00-0.263D+00-0.447D+00
 Coeff-Com:  0.420D+00 0.101D+01
 Coeff:      0.471D-05 0.252D-04 0.175D-04-0.176D-03-0.582D-03 0.136D-03
 Coeff:      0.291D-02 0.500D-03-0.550D-02 0.251D-04 0.765D-02 0.114D-01
 Coeff:     -0.398D-01-0.739D-01 0.101D+00 0.275D+00-0.263D+00-0.447D+00
 Coeff:      0.420D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.58D-05 DE=-1.30D-10 OVMax= 1.06D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.61D-08    CP:  1.00D+00  1.61D+00  1.13D+00
 E= -2747.58363802507     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58363802507     IErMin=20 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-06-0.648D-05-0.324D-04-0.359D-04 0.123D-04 0.313D-03
 Coeff-Com:  0.854D-04-0.690D-03-0.279D-04 0.742D-03 0.251D-02-0.450D-03
 Coeff-Com: -0.154D-01-0.181D-01 0.700D-01 0.395D-01-0.149D+00-0.129D+00
 Coeff-Com:  0.299D+00 0.901D+00
 Coeff:     -0.556D-06-0.648D-05-0.324D-04-0.359D-04 0.123D-04 0.313D-03
 Coeff:      0.854D-04-0.690D-03-0.279D-04 0.742D-03 0.251D-02-0.450D-03
 Coeff:     -0.154D-01-0.181D-01 0.700D-01 0.395D-01-0.149D+00-0.129D+00
 Coeff:      0.299D+00 0.901D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.25D-08 MaxDP=1.22D-05 DE=-8.55D-11 OVMax= 2.78D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.68D+00  1.04D+00  1.62D+00
 E= -2747.58363802506     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58363802507     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-13 BMatP= 1.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05-0.193D-06 0.318D-04 0.342D-04-0.102D-03-0.188D-03
 Coeff-Com:  0.295D-03 0.137D-03-0.452D-03-0.967D-03 0.302D-02 0.723D-02
 Coeff-Com: -0.114D-01-0.290D-01 0.369D-01 0.493D-01-0.800D-01-0.131D+00
 Coeff-Com:  0.131D+00 0.103D+01
 Coeff:     -0.307D-05-0.193D-06 0.318D-04 0.342D-04-0.102D-03-0.188D-03
 Coeff:      0.295D-03 0.137D-03-0.452D-03-0.967D-03 0.302D-02 0.723D-02
 Coeff:     -0.114D-01-0.290D-01 0.369D-01 0.493D-01-0.800D-01-0.131D+00
 Coeff:      0.131D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=3.95D-06 DE= 1.00D-11 OVMax= 6.50D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  1.69D+00  1.06D+00  1.85D+00  1.86D+00
 E= -2747.58363802507     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 9.12D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58363802507     IErMin=20 ErrMin= 9.12D-09
 ErrMax= 9.12D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-13 BMatP= 3.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04 0.303D-04-0.409D-05-0.173D-03-0.211D-04 0.332D-03
 Coeff-Com: -0.111D-04-0.467D-03-0.831D-03 0.192D-02 0.556D-02-0.284D-02
 Coeff-Com: -0.220D-01 0.101D-01 0.373D-01-0.951D-02-0.787D-01-0.848D-01
 Coeff-Com:  0.262D+00 0.883D+00
 Coeff:      0.101D-04 0.303D-04-0.409D-05-0.173D-03-0.211D-04 0.332D-03
 Coeff:     -0.111D-04-0.467D-03-0.831D-03 0.192D-02 0.556D-02-0.284D-02
 Coeff:     -0.220D-01 0.101D-01 0.373D-01-0.951D-02-0.787D-01-0.848D-01
 Coeff:      0.262D+00 0.883D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=2.12D-06 DE=-2.73D-12 OVMax= 2.64D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.78D-09    CP:  1.00D+00  1.70D+00  1.04D+00  1.91D+00  2.13D+00
                    CP:  1.16D+00
 E= -2747.58363802503     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 7.80D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58363802507     IErMin=20 ErrMin= 7.80D-09
 ErrMax= 7.80D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-14 BMatP= 1.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05-0.237D-06 0.161D-04 0.410D-04-0.593D-04-0.530D-04
 Coeff-Com:  0.801D-04 0.200D-03-0.481D-03-0.115D-02 0.231D-02 0.355D-02
 Coeff-Com: -0.684D-02-0.602D-02 0.177D-01 0.181D-01-0.497D-01-0.204D+00
 Coeff-Com:  0.190D+00 0.104D+01
 Coeff:     -0.225D-05-0.237D-06 0.161D-04 0.410D-04-0.593D-04-0.530D-04
 Coeff:      0.801D-04 0.200D-03-0.481D-03-0.115D-02 0.231D-02 0.355D-02
 Coeff:     -0.684D-02-0.602D-02 0.177D-01 0.181D-01-0.497D-01-0.204D+00
 Coeff:      0.190D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.48D-09 MaxDP=1.06D-06 DE= 3.64D-11 OVMax= 2.99D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.39D-09    CP:  1.00D+00  1.70D+00  1.03D+00  1.92D+00  2.25D+00
                    CP:  1.23D+00  1.50D+00
 E= -2747.58363802512     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 6.84D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58363802512     IErMin=20 ErrMin= 6.84D-09
 ErrMax= 6.84D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.46D-14 BMatP= 6.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-06 0.465D-05-0.338D-04-0.266D-04 0.613D-04 0.153D-03
 Coeff-Com:  0.954D-04-0.105D-02-0.168D-02 0.301D-02 0.644D-02-0.646D-02
 Coeff-Com: -0.110D-01 0.791D-02 0.271D-01 0.183D-01-0.112D+00-0.366D+00
 Coeff-Com:  0.377D-03 0.144D+01
 Coeff:      0.179D-06 0.465D-05-0.338D-04-0.266D-04 0.613D-04 0.153D-03
 Coeff:      0.954D-04-0.105D-02-0.168D-02 0.301D-02 0.644D-02-0.646D-02
 Coeff:     -0.110D-01 0.791D-02 0.271D-01 0.183D-01-0.112D+00-0.366D+00
 Coeff:      0.377D-03 0.144D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.40D-09 MaxDP=5.36D-07 DE=-9.28D-11 OVMax= 4.27D-07

 Error on total polarization charges =  0.01491
 SCF Done:  E(UBHandHLYP) =  -2747.58363803     A.U. after   28 cycles
            NFock= 28  Conv=0.44D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739120303883D+03 PE=-9.628688731996D+03 EE= 2.581134438874D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 12:50:43 2021, MaxMem=  4294967296 cpu:      4557.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13279986D+03


 **** Warning!!: The largest beta MO coefficient is  0.13852004D+03

 Leave Link  801 at Thu Jul 15 12:50:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 12:50:45 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 12:50:45 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 12:55:42 2021, MaxMem=  4294967296 cpu:      4404.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.75D+00 5.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-01 1.62D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-05 5.82D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-07 4.24D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-09 5.12D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 4.70D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-15 4.09D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-15 4.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 13:16:32 2021, MaxMem=  4294967296 cpu:     18849.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 15 13:16:48 2021, MaxMem=  4294967296 cpu:       216.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 13:16:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 13:20:35 2021, MaxMem=  4294967296 cpu:      3396.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.15088920D-01 6.18748176D+00-4.46292032D+00
 Polarizability= 1.72115515D+02-6.78297026D-01 1.57901035D+02
                -3.66764637D+00-5.32891101D+00 1.37159957D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000370173    0.000373915    0.000393449
      2        6           0.001009210    0.001253153   -0.001419248
      3        1           0.000215454    0.000352053    0.000343924
      4        1          -0.000187271    0.000270572    0.000485970
      5        1          -0.001843496   -0.001577731   -0.001617092
      6        6           0.000240772    0.001644695   -0.000387270
      7        8           0.000184242    0.000247599   -0.000281388
      8        8           0.000099949    0.000323087   -0.000105776
      9        1          -0.000053006   -0.000948564    0.000080780
     10        7           0.000474298   -0.001145536    0.000484134
     11        1          -0.000776171   -0.000412590   -0.000772058
     12        1           0.000195285    0.000960221    0.000964046
     13        1           0.000121895   -0.000648675   -0.000720463
     14        1          -0.000153927    0.000232535   -0.000675792
     15        6           0.000712744   -0.000396192    0.000713349
     16        1           0.000033587    0.000332743    0.000197226
     17        1           0.000080113    0.000070324   -0.000644760
     18        6          -0.000026252    0.000371445   -0.000393139
     19        1           0.000310471   -0.000316888    0.000197727
     20        8           0.001608793   -0.001345811    0.002186523
     21        6          -0.000531387    0.002504690   -0.001118446
     22        7          -0.000541300   -0.000287313   -0.000278623
     23        1           0.000401630   -0.000027814    0.000311522
     24        8          -0.000309260   -0.000607496    0.000313649
     25        1           0.000017769   -0.000162544    0.000313893
     26        1           0.000074123   -0.000127526    0.000440118
     27       29          -0.000763803   -0.000604376    0.001044376
     28       17          -0.000224290   -0.000327977   -0.000056633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002504690 RMS     0.000755111
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 13:20:35 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005973020 RMS     0.001077559
 Search for a local minimum.
 Step number  35 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10776D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1
 ITU=  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.91670.
 Iteration  1 RMS(Cart)=  0.18227660 RMS(Int)=  0.01007185
 Iteration  2 RMS(Cart)=  0.03843790 RMS(Int)=  0.00026743
 Iteration  3 RMS(Cart)=  0.00050670 RMS(Int)=  0.00004793
 Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.00004793
 ITry= 1 IFail=0 DXMaxC= 8.63D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89232  -0.00205  -0.00360   0.00000  -0.00360   2.88872
    R2        2.04859   0.00010  -0.00003   0.00000  -0.00003   2.04856
    R3        2.04858   0.00058   0.00082   0.00000   0.00082   2.04940
    R4        2.05195  -0.00035  -0.00064   0.00000  -0.00064   2.05131
    R5        2.85939  -0.00131  -0.00122   0.00000  -0.00122   2.85817
    R6        2.78294  -0.00132  -0.00385   0.00000  -0.00385   2.77909
    R7        2.05417  -0.00016  -0.00078   0.00000  -0.00078   2.05339
    R8        2.30567  -0.00246  -0.00087   0.00000  -0.00087   2.30479
    R9        2.46083   0.00047  -0.00024   0.00000  -0.00024   2.46059
   R10        3.79227  -0.00144   0.00391   0.00000   0.00391   3.79618
   R11        1.81514   0.00006   0.00002   0.00000   0.00002   1.81516
   R12        1.91118  -0.00019  -0.00012   0.00000  -0.00012   1.91106
   R13        1.90852  -0.00084  -0.00046   0.00000  -0.00046   1.90806
   R14        2.05818  -0.00052  -0.00140   0.00000  -0.00140   2.05678
   R15        2.87819   0.00058   0.00062   0.00000   0.00062   2.87881
   R16        3.87232   0.00043   0.00124   0.00000   0.00124   3.87356
   R17        2.87538  -0.00042   0.00121   0.00000   0.00121   2.87659
   R18        2.77835   0.00077   0.00056   0.00000   0.00058   2.77892
   R19        2.04901   0.00010   0.00021   0.00000   0.00021   2.04923
   R20        2.05240   0.00011   0.00008   0.00000   0.00008   2.05248
   R21        2.05231  -0.00024  -0.00035   0.00000  -0.00035   2.05196
   R22        1.91396  -0.00044  -0.00048   0.00000  -0.00049   1.91347
   R23        3.04705   0.00000  -0.00063   0.00000  -0.00063   3.04642
   R24        2.28524   0.00133   0.00252   0.00000   0.00252   2.28776
   R25        4.26581  -0.00054  -0.01720   0.00000  -0.01720   4.24861
   R26        2.48232  -0.00104  -0.00260   0.00000  -0.00260   2.47972
   R27        1.90942  -0.00002  -0.00012   0.00000  -0.00012   1.90930
   R28        3.85156  -0.00011   0.00027   0.00000   0.00027   3.85183
   R29        1.81222  -0.00015   0.00012   0.00000   0.00012   1.81234
   R30        4.34486   0.00032  -0.02398   0.00000  -0.02398   4.32087
    A1        1.93313   0.00150   0.00971   0.00000   0.00971   1.94284
    A2        1.89784   0.00063   0.00407   0.00000   0.00408   1.90192
    A3        1.96658  -0.00442  -0.02951   0.00000  -0.02951   1.93707
    A4        1.87799  -0.00041   0.00327   0.00000   0.00327   1.88126
    A5        1.88862   0.00128   0.00782   0.00000   0.00781   1.89643
    A6        1.89739   0.00157   0.00575   0.00000   0.00575   1.90314
    A7        1.93306  -0.00006  -0.01116   0.00000  -0.01114   1.92191
    A8        1.95845  -0.00121  -0.02170   0.00000  -0.02169   1.93676
    A9        1.88859   0.00141   0.02055   0.00000   0.02054   1.90913
   A10        1.87315   0.00027  -0.00161   0.00000  -0.00158   1.87157
   A11        1.88534   0.00004   0.00897   0.00000   0.00897   1.89430
   A12        1.92419  -0.00043   0.00531   0.00000   0.00529   1.92948
   A13        2.12523  -0.00445  -0.00628   0.00000  -0.00627   2.11895
   A14        2.08575   0.00315   0.00543   0.00000   0.00543   2.09118
   A15        2.07201   0.00130   0.00051   0.00000   0.00051   2.07252
   A16        2.05040  -0.00597  -0.01502   0.00000  -0.01502   2.03539
   A17        1.98556   0.00123   0.00373   0.00000   0.00373   1.98928
   A18        1.91323  -0.00012   0.00796   0.00000   0.00796   1.92119
   A19        1.91802   0.00014  -0.00394   0.00000  -0.00394   1.91408
   A20        1.84952  -0.00030  -0.00590   0.00000  -0.00590   1.84362
   A21        1.90064   0.00003   0.00172   0.00000   0.00173   1.90236
   A22        2.32566   0.00005  -0.00457   0.00000  -0.00456   2.32110
   A23        1.83210  -0.00022  -0.00366   0.00000  -0.00366   1.82843
   A24        1.87189   0.00020   0.00313   0.00000   0.00312   1.87501
   A25        1.59918   0.00018  -0.01404   0.00000  -0.01406   1.58512
   A26        2.00457  -0.00027  -0.00327   0.00000  -0.00328   2.00129
   A27        1.97188   0.00004  -0.00379   0.00000  -0.00379   1.96809
   A28        1.80182   0.00019   0.02215   0.00000   0.02218   1.82400
   A29        1.87347   0.00024   0.00627   0.00000   0.00629   1.87976
   A30        1.90355   0.00011   0.00038   0.00000   0.00038   1.90392
   A31        1.94545   0.00045   0.00329   0.00000   0.00329   1.94874
   A32        1.95394  -0.00039  -0.00530   0.00000  -0.00530   1.94864
   A33        1.85989  -0.00015   0.00044   0.00000   0.00044   1.86033
   A34        1.89182   0.00012   0.00202   0.00000   0.00202   1.89383
   A35        1.90607  -0.00014  -0.00054   0.00000  -0.00054   1.90552
   A36        1.16021   0.00012   0.00040   0.00000   0.00040   1.16061
   A37        1.95655   0.00008   0.00371   0.00000   0.00378   1.96034
   A38        2.12605  -0.00028   0.00000   0.00000   0.00005   2.12611
   A39        2.07442  -0.00002  -0.00014   0.00000  -0.00016   2.07426
   A40        2.08211   0.00029  -0.00014   0.00000  -0.00016   2.08195
   A41        1.90648  -0.00003   0.00103   0.00000   0.00100   1.90748
   A42        2.00219  -0.00009   0.00398   0.00000   0.00405   2.00624
   A43        1.80605  -0.00038  -0.00900   0.00000  -0.00902   1.79703
   A44        1.97774   0.00015   0.00238   0.00000   0.00237   1.98010
   A45        1.98570  -0.00047   0.00003   0.00000   0.00003   1.98573
   A46        1.74085  -0.00363  -0.09099   0.00000  -0.09107   1.64978
   A47        1.63246   0.00020  -0.00019   0.00000  -0.00059   1.63187
   A48        1.32909   0.00029   0.01077   0.00000   0.01082   1.33991
   A49        1.73424   0.00093   0.10936   0.00000   0.10933   1.84357
   A50        1.62266   0.00050  -0.00014   0.00000  -0.00030   1.62236
   A51        3.06994  -0.00333  -0.08022   0.00000  -0.08025   2.98969
   A52        3.24686   0.00007  -0.03042   0.00000  -0.03023   3.21663
    D1       -1.00848  -0.00017  -0.01233   0.00000  -0.01234  -1.02082
    D2       -3.10138   0.00035   0.01109   0.00000   0.01109  -3.09029
    D3        1.05496   0.00070   0.00457   0.00000   0.00456   1.05952
    D4       -3.06864  -0.00094  -0.02467   0.00000  -0.02468  -3.09332
    D5        1.12164  -0.00042  -0.00125   0.00000  -0.00124   1.12040
    D6       -1.00520  -0.00007  -0.00778   0.00000  -0.00778  -1.01298
    D7        1.10985  -0.00052  -0.01597   0.00000  -0.01597   1.09388
    D8       -0.98305  -0.00001   0.00745   0.00000   0.00746  -0.97559
    D9       -3.10990   0.00034   0.00093   0.00000   0.00093  -3.10897
   D10       -1.94708   0.00222   0.09863   0.00000   0.09863  -1.84845
   D11        1.17290   0.00188   0.08479   0.00000   0.08479   1.25769
   D12        0.19615   0.00087   0.06444   0.00000   0.06444   0.26059
   D13       -2.96706   0.00053   0.05060   0.00000   0.05061  -2.91645
   D14        2.27069   0.00053   0.07469   0.00000   0.07468   2.34538
   D15       -0.89252   0.00019   0.06085   0.00000   0.06085  -0.83167
   D16       -2.36632   0.00029  -0.12316   0.00000  -0.12316  -2.48948
   D17       -0.34034  -0.00007  -0.12798   0.00000  -0.12798  -0.46832
   D18        1.78942   0.00093  -0.09535   0.00000  -0.09534   1.69408
   D19       -2.46778   0.00058  -0.10017   0.00000  -0.10016  -2.56795
   D20       -0.25992   0.00097  -0.10807   0.00000  -0.10807  -0.36799
   D21        1.76606   0.00061  -0.11289   0.00000  -0.11289   1.65317
   D22       -0.08177   0.00104   0.03287   0.00000   0.03287  -0.04890
   D23        3.08128   0.00135   0.04650   0.00000   0.04650   3.12778
   D24        0.03736   0.00075   0.02658   0.00000   0.02658   0.06393
   D25       -3.12519   0.00035   0.01302   0.00000   0.01302  -3.11217
   D26        1.98926  -0.00194  -0.26552   0.00000  -0.26548   1.72378
   D27       -2.54619  -0.00129  -0.16318   0.00000  -0.16322  -2.70940
   D28       -1.21096  -0.00010   0.00188   0.00000   0.00188  -1.20907
   D29        0.83784   0.00005   0.00462   0.00000   0.00462   0.84246
   D30        2.97870  -0.00008   0.00246   0.00000   0.00246   2.98116
   D31        1.18439   0.00007  -0.00996   0.00000  -0.00996   1.17442
   D32       -3.05000   0.00022  -0.00723   0.00000  -0.00723  -3.05723
   D33       -0.90914   0.00009  -0.00939   0.00000  -0.00939  -0.91853
   D34        3.02401   0.00033   0.00735   0.00000   0.00736   3.03137
   D35       -1.21038   0.00048   0.01009   0.00000   0.01010  -1.20028
   D36        0.93048   0.00035   0.00793   0.00000   0.00794   0.93842
   D37        0.86696   0.00019   0.00459   0.00000   0.00458   0.87154
   D38        2.91576   0.00034   0.00732   0.00000   0.00731   2.92307
   D39       -1.22657   0.00021   0.00516   0.00000   0.00515  -1.22141
   D40        0.20841   0.00007  -0.04803   0.00000  -0.04804   0.16038
   D41       -1.85346  -0.00020  -0.03320   0.00000  -0.03318  -1.88664
   D42        2.40487   0.00000  -0.02896   0.00000  -0.02895   2.37593
   D43        1.65321   0.00019  -0.00969   0.00000  -0.00970   1.64350
   D44       -1.45077   0.00037  -0.00198   0.00000  -0.00198  -1.45275
   D45       -2.54324  -0.00008  -0.01190   0.00000  -0.01191  -2.55515
   D46        0.63597   0.00010  -0.00419   0.00000  -0.00419   0.63177
   D47       -0.83089   0.00014  -0.01793   0.00000  -0.01795  -0.84884
   D48        2.34832   0.00032  -0.01022   0.00000  -0.01024   2.33809
   D49       -0.33469  -0.00003  -0.01425   0.00000  -0.01425  -0.34894
   D50        2.84452   0.00014  -0.00654   0.00000  -0.00654   2.83799
   D51        0.81456  -0.00022  -0.03743   0.00000  -0.03743   0.77712
   D52       -1.42763  -0.00033  -0.04486   0.00000  -0.04486  -1.47250
   D53       -1.27992  -0.00041  -0.03936   0.00000  -0.03937  -1.31929
   D54        2.76107  -0.00052  -0.04679   0.00000  -0.04680   2.71427
   D55        2.77553  -0.00027  -0.03723   0.00000  -0.03723   2.73830
   D56        0.53334  -0.00038  -0.04465   0.00000  -0.04466   0.48868
   D57       -0.00229   0.00040   0.05682   0.00000   0.05680   0.05452
   D58        3.10153   0.00021   0.04907   0.00000   0.04906  -3.13260
   D59       -2.79841  -0.00036  -0.09141   0.00000  -0.09121  -2.88962
   D60        0.23792  -0.00043  -0.06099   0.00000  -0.06098   0.17694
   D61        1.82217  -0.00008  -0.08500   0.00000  -0.08522   1.73695
   D62       -0.08009   0.00020   0.00303   0.00000   0.00303  -0.07706
   D63        3.09815   0.00039   0.01054   0.00000   0.01054   3.10870
   D64       -0.42527   0.00048   0.05417   0.00000   0.05416  -0.37110
   D65       -2.15171  -0.00035  -0.05835   0.00000  -0.05838  -2.21009
   D66        1.66318   0.00025   0.05134   0.00000   0.05135   1.71453
   D67       -0.06327  -0.00059  -0.06118   0.00000  -0.06119  -0.12446
   D68       -2.63119   0.00047   0.04706   0.00000   0.04706  -2.58414
   D69        1.92554  -0.00037  -0.06545   0.00000  -0.06548   1.86006
         Item               Value     Threshold  Converged?
 Maximum Force            0.005973     0.000450     NO 
 RMS     Force            0.001078     0.000300     NO 
 Maximum Displacement     0.862971     0.001800     NO 
 RMS     Displacement     0.213598     0.001200     NO 
 Predicted change in Energy=-2.699971D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 13:20:40 2021, MaxMem=  4294967296 cpu:        62.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946425    2.049566    1.506770
      2          6           0       -4.032996    0.989845    1.324803
      3          1           0       -2.010049    1.603727    1.822354
      4          1           0       -3.258381    2.745640    2.277676
      5          1           0       -2.777463    2.595570    0.583920
      6          6           0       -3.594473   -0.034592    0.302153
      7          8           0       -4.070252   -0.055759   -0.820663
      8          8           0       -2.662155   -0.892155    0.603493
      9          1           0       -2.354870   -0.831685    1.511547
     10          7           0       -5.279328    1.593595    0.829928
     11          1           0       -4.204074    0.482635    2.270419
     12          1           0       -6.077183    1.142245    1.257036
     13          1           0       -5.326738    2.560029    1.118462
     14          1           0       -5.859552    4.583948   -0.844137
     15          6           0       -6.043228    4.141712   -1.821534
     16          1           0       -7.856246    5.191634   -2.254789
     17          1           0       -6.433387    6.119293   -2.633014
     18          6           0       -6.854394    5.118541   -2.663300
     19          1           0       -7.213170    2.581123   -2.451980
     20          8           0       -4.151010    2.736484   -2.234780
     21          6           0       -4.659028    3.826881   -2.371112
     22          7           0       -6.738868    2.864595   -1.603470
     23          1           0       -7.466337    2.994165   -0.914397
     24          8           0       -3.981214    4.781217   -2.964159
     25          1           0       -6.926410    4.792965   -3.696685
     26          1           0       -4.468447    5.602238   -3.055294
     27         29           0       -5.520901    1.278568   -1.208823
     28         17           0       -6.433368    0.010885   -2.878705
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528645   0.000000
     3  H    1.084051   2.171802   0.000000
     4  H    1.084496   2.142618   1.752032   0.000000
     5  H    1.085505   2.168784   1.762497   1.767091   0.000000
     6  C    2.492946   1.512477   2.739617   3.427147   2.768510
     7  O    3.333516   2.386986   3.739502   4.255194   3.267064
     8  O    3.090379   2.437503   2.853120   4.048695   3.489686
     9  H    2.941354   2.483737   2.479260   3.768360   3.575633
    10  N    2.471530   1.470632   3.416606   2.739965   2.706253
    11  H    2.149445   1.086609   2.504268   2.452668   3.056795
    12  H    3.269135   2.050980   4.132086   3.399740   3.667887
    13  H    2.465207   2.044950   3.522840   2.378304   2.604957
    14  H    4.520638   4.578011   5.550727   4.459953   3.936022
    15  C    5.004485   4.886178   5.998818   5.148583   4.340736
    16  H    6.937454   6.714592   7.979612   6.904093   6.371175
    17  H    6.771957   6.909228   7.733470   6.751079   6.010913
    18  C    6.486935   6.396201   7.479485   6.555548   5.790613
    19  H    5.844602   5.187462   6.804242   6.167421   5.375166
    20  O    3.990248   3.966775   4.725166   4.599905   3.138720
    21  C    4.596719   4.701114   5.435500   4.974145   3.713304
    22  N    4.971970   4.405815   5.973926   5.214521   4.533187
    23  H    5.213820   4.562800   6.260527   5.287532   4.938560
    24  O    5.340592   5.724717   6.073932   5.669471   4.337619
    25  H    7.102286   6.931876   8.049946   7.303353   6.353416
    26  H    5.979169   6.375660   6.769289   6.169683   5.014316
    27  Cu   3.820577   2.952369   4.649714   4.407604   3.531979
    28  Cl   5.962162   4.938585   6.648522   6.644373   5.660036
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219644   0.000000
     8  O    1.302090   2.170373   0.000000
     9  H    1.906465   2.997299   0.960543   0.000000
    10  N    2.401724   2.628058   3.616604   3.859928   0.000000
    11  H    2.124432   3.140473   2.654469   2.392254   2.113154
    12  H    2.908710   3.127270   4.028439   4.220994   1.011291
    13  H    3.224773   3.490174   4.391216   4.526614   1.009700
    14  H    5.270244   4.972828   6.504359   6.867395   3.475825
    15  C    5.286583   4.744801   6.530868   7.031933   3.755888
    16  H    7.212080   6.627639   8.494755   8.985032   5.394615
    17  H    7.385454   6.855675   8.594043   9.062438   5.814272
    18  C    6.780544   6.157933   8.023421   8.548699   5.206603
    19  H    5.246159   4.415005   6.489324   7.138619   3.935210
    20  O    3.797977   3.130954   4.841437   5.476579   3.460019
    21  C    4.815661   4.222018   5.924954   6.487404   3.952087
    22  N    4.682296   4.032711   5.966862   6.525737   3.109200
    23  H    5.064058   4.565546   6.362990   6.830038   3.128462
    24  O    5.831842   5.291393   6.830462   7.360816   5.122610
    25  H    7.099142   6.319752   8.306383   8.925320   5.782653
    26  H    6.618922   6.096316   7.669848   8.168146   5.641072
    27  Cu   2.778229   2.008850   4.021064   4.677321   2.077042
    28  Cl   4.263713   3.134373   5.211836   6.051312   4.194131
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.229477   0.000000
    13  H    2.627346   1.610119   0.000000
    14  H    5.409421   4.038268   2.869135   0.000000
    15  C    5.789250   4.298319   3.414478   1.088399   0.000000
    16  H    7.482683   5.647613   4.970169   2.519129   2.139411
    17  H    7.796500   6.326956   5.288346   2.426242   2.172913
    18  C    7.270310   5.637732   4.814711   2.141227   1.523403
    19  H    5.979914   4.137346   4.038209   2.903231   2.049797
    20  O    5.037805   4.294708   3.557767   2.875087   2.392891
    21  C    5.738883   4.730950   3.771986   2.084721   1.522224
    22  N    5.206336   3.403940   3.081524   2.075080   1.470542
    23  H    5.205112   3.174031   2.983098   2.261438   2.040833
    24  O    6.777041   5.954300   4.838586   2.839289   2.442634
    25  H    7.848337   6.211947   5.543518   3.052687   2.172632
    26  H    7.392121   6.409037   5.235641   2.803802   2.476941
    27  Cu   3.804296   2.531500   2.663850   3.342636   2.974195
    28  Cl   5.630788   4.302463   4.868276   5.038018   4.281769
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740154   0.000000
    18  C    1.084403   1.086126   0.000000
    19  H    2.695775   3.627601   2.571355   0.000000
    20  O    4.444877   4.100150   3.628513   3.073782   0.000000
    21  C    3.478259   2.910687   2.563863   2.842903   1.210633
    22  N    2.662304   3.427294   2.493363   1.012566   2.666828
    23  H    2.603373   3.713093   2.818885   1.612098   3.577876
    24  O    3.960748   2.813051   2.908517   3.943132   2.177557
    25  H    1.761418   1.770201   1.085850   2.554167   3.750883
    26  H    3.505223   2.075248   2.465840   4.126092   2.997758
    27  Cu   4.675465   5.127726   4.317303   2.471005   2.248268
    28  Cl   5.408698   6.113347   5.129504   2.719615   3.612850
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.416816   0.000000
    23  H    3.270538   1.010357   0.000000
    24  O    1.312210   3.623475   4.420539   0.000000
    25  H    2.798479   2.852250   3.356833   3.034949   0.000000
    26  H    1.912151   3.841522   4.513627   0.959050   2.666062
    27  Cu   2.930468   2.038301   2.610494   4.209560   4.529448
    28  Cl   4.238839   3.140575   3.718263   5.364366   4.876522
                   26         27         28
    26  H    0.000000
    27  Cu   4.817805   0.000000
    28  Cl   5.929192   2.286508   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.49D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.240626    2.495529   -0.242751
      2          6           0       -2.422517    1.086665   -0.807354
      3          1           0       -3.126860    2.825017    0.287525
      4          1           0       -2.069739    3.184572   -1.062598
      5          1           0       -1.394576    2.536048    0.436130
      6          6           0       -2.730244    0.114351    0.309559
      7          8           0       -1.895701   -0.680897    0.707866
      8          8           0       -3.894633    0.144356    0.891571
      9          1           0       -4.506823    0.777077    0.507475
     10          7           0       -1.192346    0.620187   -1.464497
     11          1           0       -3.253725    1.083125   -1.507211
     12          1           0       -1.422073    0.080257   -2.288155
     13          1           0       -0.663423    1.413083   -1.797738
     14          1           0        2.112498    1.636001   -1.107444
     15          6           0        2.446048    0.766593   -0.543984
     16          1           0        4.189623    0.344087   -1.709538
     17          1           0        4.463051    1.574090   -0.509345
     18          6           0        3.956322    0.630557   -0.690011
     19          1           0        2.208339   -1.251037   -0.816624
     20          8           0        0.911131    0.581812    1.282436
     21          6           0        1.965478    1.018426    0.878267
     22          7           0        1.716868   -0.400514   -1.062301
     23          1           0        1.712454   -0.369827   -2.072182
     24          8           0        2.693479    1.771764    1.668452
     25          1           0        4.357260   -0.123746   -0.019679
     26          1           0        3.524460    2.050503    1.279155
     27         29           0       -0.130724   -0.689600   -0.251435
     28         17           0        0.331052   -2.853385    0.325557
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6890737      0.3744463      0.2990087
 Leave Link  202 at Thu Jul 15 13:20:40 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.7335941139 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2185
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.38D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       7.05%
 GePol: Cavity surface area                          =    293.319 Ang**2
 GePol: Cavity volume                                =    305.561 Ang**3
 Leave Link  301 at Thu Jul 15 13:20:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.14D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.70D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 13:20:42 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 13:20:42 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003408   -0.001471   -0.000934 Ang=  -0.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998638    0.048849    0.015543    0.009743 Ang=   5.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 8.33D-02
 Max alpha theta=  5.258 degrees.
 Max  beta theta=  5.256 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 15 13:21:12 2021, MaxMem=  4294967296 cpu:       441.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14322675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.43D-15 for   1774   1647.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for    122.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.10D-10 for   1944   1941.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    122.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.57D-15 for   1425    334.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    146.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.83D-16 for   1726    140.
 E= -2747.58521152914    
 DIIS: error= 1.05D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58521152914     IErMin= 1 ErrMin= 1.05D-03
 ErrMax= 1.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 2.66D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.683 Goal=   None    Shift=    0.000
 Gap=   226.953 Goal=   None    Shift=    0.000
 GapD=  103.683 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.64D-04 MaxDP=1.06D-01              OVMax= 1.15D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.47D-04    CP:  1.01D+00
 E= -2747.58523720815     Delta-E=       -0.000025679011 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58523720815     IErMin= 2 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 2.66D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-02 0.999D+00
 Coeff:      0.142D-02 0.999D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=4.65D-03 DE=-2.57D-05 OVMax= 3.43D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.93D-05    CP:  1.01D+00  1.06D+00
 E= -2747.58523712611     Delta-E=        0.000000082040 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58523720815     IErMin= 2 ErrMin= 2.74D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 4.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-03 0.540D+00 0.460D+00
 Coeff:     -0.944D-03 0.540D+00 0.460D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.50D-03 DE= 8.20D-08 OVMax= 2.08D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.79D-06    CP:  1.01D+00  1.06D+00  6.01D-01
 E= -2747.58523826228     Delta-E=       -0.000001136164 Rises=F Damp=F
 DIIS: error= 3.80D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58523826228     IErMin= 4 ErrMin= 3.80D-06
 ErrMax= 3.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 4.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-03 0.125D+00 0.143D+00 0.732D+00
 Coeff:     -0.344D-03 0.125D+00 0.143D+00 0.732D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=5.24D-04 DE=-1.14D-06 OVMax= 3.05D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.01D+00  1.06D+00  7.18D-01  8.40D-01
 E= -2747.58523827334     Delta-E=       -0.000000011059 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58523827334     IErMin= 5 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 7.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05-0.354D-01-0.905D-02 0.385D+00 0.660D+00
 Coeff:     -0.167D-05-0.354D-01-0.905D-02 0.385D+00 0.660D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.41D-06 MaxDP=2.58D-04 DE=-1.11D-08 OVMax= 1.17D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.58D-07    CP:  1.01D+00  1.06D+00  6.95D-01  9.99D-01  6.37D-01
 E= -2747.58523827749     Delta-E=       -0.000000004155 Rises=F Damp=F
 DIIS: error= 6.04D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58523827749     IErMin= 6 ErrMin= 6.04D-07
 ErrMax= 6.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 2.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-04-0.265D-01-0.135D-01 0.145D+00 0.330D+00 0.565D+00
 Coeff:      0.220D-04-0.265D-01-0.135D-01 0.145D+00 0.330D+00 0.565D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.32D-04 DE=-4.16D-09 OVMax= 5.05D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  1.01D+00  1.06D+00  7.16D-01  9.78D-01  7.94D-01
                    CP:  7.57D-01
 E= -2747.58523827772     Delta-E=       -0.000000000234 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58523827772     IErMin= 7 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-05-0.697D-02-0.400D-02 0.178D-01 0.643D-01 0.231D+00
 Coeff-Com:  0.698D+00
 Coeff:      0.903D-05-0.697D-02-0.400D-02 0.178D-01 0.643D-01 0.231D+00
 Coeff:      0.698D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.51D-05 DE=-2.34D-10 OVMax= 3.80D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.51D-08    CP:  1.01D+00  1.06D+00  7.15D-01  9.88D-01  7.77D-01
                    CP:  8.53D-01  1.07D+00
 E= -2747.58523827797     Delta-E=       -0.000000000242 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58523827797     IErMin= 8 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-11 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-05 0.303D-02 0.159D-02-0.259D-01-0.475D-01-0.263D-01
 Coeff-Com:  0.304D+00 0.791D+00
 Coeff:     -0.114D-05 0.303D-02 0.159D-02-0.259D-01-0.475D-01-0.263D-01
 Coeff:      0.304D+00 0.791D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=3.10D-05 DE=-2.42D-10 OVMax= 4.54D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.48D-08    CP:  1.01D+00  1.06D+00  7.18D-01  9.84D-01  8.06D-01
                    CP:  8.53D-01  1.36D+00  1.34D+00
 E= -2747.58523827783     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -2747.58523827797     IErMin= 9 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 6.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05 0.131D-02 0.823D-03-0.200D-02-0.114D-01-0.427D-01
 Coeff-Com: -0.192D+00-0.206D-01 0.127D+01
 Coeff:     -0.197D-05 0.131D-02 0.823D-03-0.200D-02-0.114D-01-0.427D-01
 Coeff:     -0.192D+00-0.206D-01 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.56D-05 DE= 1.36D-10 OVMax= 6.24D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.34D-08    CP:  1.01D+00  1.06D+00  7.19D-01  9.82D-01  8.18D-01
                    CP:  8.63D-01  1.51D+00  1.85D+00  2.05D+00
 E= -2747.58523827798     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58523827798     IErMin=10 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 3.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-05-0.389D-02-0.219D-02 0.326D-01 0.583D-01 0.463D-01
 Coeff-Com: -0.359D+00-0.946D+00-0.154D+00 0.233D+01
 Coeff:      0.149D-05-0.389D-02-0.219D-02 0.326D-01 0.583D-01 0.463D-01
 Coeff:     -0.359D+00-0.946D+00-0.154D+00 0.233D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=4.53D-05 DE=-1.52D-10 OVMax= 1.56D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.01D+00  1.06D+00  7.21D-01  9.78D-01  8.43D-01
                    CP:  8.61D-01  1.81D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58523827810     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 7.82D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58523827810     IErMin=11 ErrMin= 7.82D-08
 ErrMax= 7.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-05-0.310D-02-0.192D-02 0.192D-01 0.403D-01 0.509D-01
 Coeff-Com: -0.406D-01-0.559D+00-0.951D+00 0.128D+01 0.116D+01
 Coeff:      0.218D-05-0.310D-02-0.192D-02 0.192D-01 0.403D-01 0.509D-01
 Coeff:     -0.406D-01-0.559D+00-0.951D+00 0.128D+01 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=3.95D-05 DE=-1.16D-10 OVMax= 1.34D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.01D+00  1.06D+00  7.24D-01  9.76D-01  8.66D-01
                    CP:  8.49D-01  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00
 E= -2747.58523827815     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58523827815     IErMin=12 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-06 0.268D-03 0.505D-04-0.425D-02-0.539D-02-0.232D-02
 Coeff-Com:  0.119D+00 0.904D-01-0.199D+00-0.348D+00 0.346D+00 0.100D+01
 Coeff:      0.200D-06 0.268D-03 0.505D-04-0.425D-02-0.539D-02-0.232D-02
 Coeff:      0.119D+00 0.904D-01-0.199D+00-0.348D+00 0.346D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.78D-05 DE=-5.18D-11 OVMax= 4.29D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.01D+00  1.06D+00  7.25D-01  9.74D-01  8.77D-01
                    CP:  8.43D-01  2.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.26D+00
 E= -2747.58523827826     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58523827826     IErMin=13 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-13 BMatP= 2.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-06 0.722D-03 0.389D-03-0.562D-02-0.102D-01-0.116D-01
 Coeff-Com:  0.648D-01 0.141D+00 0.974D-01-0.409D+00-0.649D-01 0.476D+00
 Coeff-Com:  0.721D+00
 Coeff:     -0.329D-06 0.722D-03 0.389D-03-0.562D-02-0.102D-01-0.116D-01
 Coeff:      0.648D-01 0.141D+00 0.974D-01-0.409D+00-0.649D-01 0.476D+00
 Coeff:      0.721D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=4.54D-06 DE=-1.11D-10 OVMax= 9.44D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.88D-09    CP:  1.01D+00  1.06D+00  7.25D-01  9.73D-01  8.79D-01
                    CP:  8.41D-01  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.30D+00  1.34D+00
 E= -2747.58523827817     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58523827826     IErMin=14 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 5.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-06 0.158D-03 0.106D-03-0.824D-03-0.184D-02-0.312D-02
 Coeff-Com: -0.274D-02 0.220D-01 0.676D-01-0.515D-01-0.872D-01-0.579D-01
 Coeff-Com:  0.219D+00 0.897D+00
 Coeff:     -0.130D-06 0.158D-03 0.106D-03-0.824D-03-0.184D-02-0.312D-02
 Coeff:     -0.274D-02 0.220D-01 0.676D-01-0.515D-01-0.872D-01-0.579D-01
 Coeff:      0.219D+00 0.897D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.92D-09 MaxDP=1.07D-06 DE= 8.82D-11 OVMax= 3.50D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.80D-09    CP:  1.01D+00  1.06D+00  7.25D-01  9.73D-01  8.80D-01
                    CP:  8.38D-01  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.30D+00  1.42D+00  1.42D+00
 E= -2747.58523827818     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 9.54D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58523827826     IErMin=15 ErrMin= 9.54D-09
 ErrMax= 9.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-14 BMatP= 1.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.787D-07-0.186D-03-0.917D-04 0.146D-02 0.278D-02 0.243D-02
 Coeff-Com: -0.188D-01-0.384D-01-0.169D-01 0.112D+00 0.410D-02-0.150D+00
 Coeff-Com: -0.171D+00 0.149D+00 0.112D+01
 Coeff:      0.787D-07-0.186D-03-0.917D-04 0.146D-02 0.278D-02 0.243D-02
 Coeff:     -0.188D-01-0.384D-01-0.169D-01 0.112D+00 0.410D-02-0.150D+00
 Coeff:     -0.171D+00 0.149D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.62D-09 MaxDP=8.61D-07 DE=-2.73D-12 OVMax= 2.53D-07

 Error on total polarization charges =  0.01475
 SCF Done:  E(UBHandHLYP) =  -2747.58523828     A.U. after   15 cycles
            NFock= 15  Conv=0.76D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739148613396D+03 PE=-9.654503200934D+03 EE= 2.594035755145D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 13:24:14 2021, MaxMem=  4294967296 cpu:      2681.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12343477D+03


 **** Warning!!: The largest beta MO coefficient is  0.12329526D+03

 Leave Link  801 at Thu Jul 15 13:24:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 13:24:15 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 13:24:16 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 13:29:19 2021, MaxMem=  4294967296 cpu:      4502.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.63D+00 5.65D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-03 6.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-05 4.99D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 4.45D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-09 5.35D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-11 4.50D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-13 3.17D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.19D-15 4.86D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-15 7.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 13:50:02 2021, MaxMem=  4294967296 cpu:     18650.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Thu Jul 15 13:50:16 2021, MaxMem=  4294967296 cpu:       208.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 13:50:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 13:54:17 2021, MaxMem=  4294967296 cpu:      3472.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.85840877D-02 5.69885810D+00-4.81349858D+00
 Polarizability= 1.69912684D+02-1.72000047D+00 1.59288023D+02
                -4.13989843D+00-5.03829388D+00 1.36283919D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000092529    0.000174141    0.000068580
      2        6           0.000638608    0.000090957    0.000206758
      3        1          -0.000063569   -0.000153583   -0.000057942
      4        1          -0.000007643    0.000123835    0.000110836
      5        1           0.000137824   -0.000050727   -0.000052755
      6        6           0.000625781    0.000583504   -0.000224714
      7        8          -0.000288234   -0.000811560    0.000258151
      8        8          -0.000078718    0.000066236    0.000199234
      9        1          -0.000240820   -0.000098775    0.000061631
     10        7          -0.000515059   -0.000191473    0.000832714
     11        1          -0.000085721    0.000025379   -0.000036630
     12        1          -0.000065614    0.000027354    0.000437791
     13        1          -0.000093428   -0.000286439   -0.000203535
     14        1          -0.000151655    0.000199263    0.000098295
     15        6           0.000607742   -0.000041900   -0.000013925
     16        1           0.000078142    0.000212231    0.000128252
     17        1           0.000038628   -0.000070639   -0.000474959
     18        6           0.000078881    0.000108636   -0.000014200
     19        1          -0.000009754   -0.000020373    0.000075523
     20        8           0.000191285    0.000494381   -0.000349832
     21        6           0.000044946    0.000456703    0.000046084
     22        7          -0.000752788    0.000029351   -0.000267002
     23        1           0.000209543   -0.000158441    0.000419457
     24        8           0.000012548   -0.000123533    0.000156397
     25        1          -0.000384630   -0.000042816   -0.000047260
     26        1           0.000010843   -0.000087649    0.000228461
     27       29           0.000042380   -0.000498709   -0.001535385
     28       17          -0.000072047    0.000044649   -0.000050026
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001535385 RMS     0.000323098
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 13:54:17 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003227577 RMS     0.000496470
 Search for a local minimum.
 Step number  36 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49647D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0
 ITU= -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00010   0.00085   0.00203   0.00277   0.00345
     Eigenvalues ---    0.00480   0.00608   0.01194   0.01305   0.01420
     Eigenvalues ---    0.02101   0.02534   0.02785   0.03251   0.03707
     Eigenvalues ---    0.03855   0.03949   0.04256   0.04401   0.04691
     Eigenvalues ---    0.04763   0.04838   0.04914   0.05128   0.05368
     Eigenvalues ---    0.05606   0.05677   0.05964   0.06324   0.06496
     Eigenvalues ---    0.06962   0.07375   0.08944   0.09805   0.10732
     Eigenvalues ---    0.11786   0.12740   0.13301   0.13373   0.15306
     Eigenvalues ---    0.15771   0.16160   0.16309   0.17116   0.17174
     Eigenvalues ---    0.17663   0.18247   0.19542   0.20575   0.21862
     Eigenvalues ---    0.23658   0.24159   0.24694   0.27735   0.29169
     Eigenvalues ---    0.30670   0.32812   0.33153   0.33372   0.35806
     Eigenvalues ---    0.35925   0.35962   0.36234   0.36299   0.36524
     Eigenvalues ---    0.36894   0.37123   0.38219   0.43679   0.47621
     Eigenvalues ---    0.47812   0.48987   0.52339   0.55794   0.56101
     Eigenvalues ---    0.86261   0.86848   2.39186
 RFO step:  Lambda=-6.23313042D-04 EMin= 1.00546199D-04
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.13277657 RMS(Int)=  0.00552770
 Iteration  2 RMS(Cart)=  0.01033587 RMS(Int)=  0.00086995
 Iteration  3 RMS(Cart)=  0.00005261 RMS(Int)=  0.00086906
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00086906
 ITry= 1 IFail=0 DXMaxC= 7.16D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88872   0.00019   0.00000   0.00007   0.00007   2.88879
    R2        2.04856  -0.00001   0.00000  -0.00017  -0.00017   2.04839
    R3        2.04940   0.00016   0.00000   0.00062   0.00062   2.05002
    R4        2.05131   0.00004   0.00000  -0.00002  -0.00002   2.05128
    R5        2.85817   0.00072   0.00000   0.00026   0.00026   2.85843
    R6        2.77909   0.00003   0.00000   0.00018   0.00018   2.77928
    R7        2.05339  -0.00003   0.00000  -0.00023  -0.00023   2.05316
    R8        2.30479   0.00138   0.00000   0.00038   0.00038   2.30517
    R9        2.46059  -0.00015   0.00000   0.00002   0.00002   2.46062
   R10        3.79618   0.00068   0.00000   0.00965   0.00965   3.80583
   R11        1.81516  -0.00002   0.00000   0.00013   0.00013   1.81529
   R12        1.91106   0.00022   0.00000   0.00025   0.00025   1.91132
   R13        1.90806  -0.00033   0.00000  -0.00091  -0.00091   1.90715
   R14        2.05678   0.00014   0.00000  -0.00028  -0.00028   2.05649
   R15        2.87881   0.00046   0.00000   0.00628   0.00628   2.88510
   R16        3.87356   0.00014   0.00000  -0.00316  -0.00364   3.86991
   R17        2.87659  -0.00014   0.00000  -0.00245  -0.00346   2.87313
   R18        2.77892   0.00045   0.00000   0.00173  -0.00001   2.77891
   R19        2.04923  -0.00001   0.00000   0.00004   0.00004   2.04926
   R20        2.05248  -0.00006   0.00000  -0.00197  -0.00197   2.05051
   R21        2.05196   0.00008   0.00000  -0.00049  -0.00049   2.05147
   R22        1.91347  -0.00019   0.00000  -0.00031   0.00110   1.91457
   R23        3.04642   0.00005   0.00000   0.00127   0.00171   3.04813
   R24        2.28776   0.00004   0.00000  -0.00014  -0.00002   2.28774
   R25        4.24861   0.00063   0.00000  -0.01265  -0.01145   4.23716
   R26        2.47972  -0.00032   0.00000   0.00084   0.00084   2.48055
   R27        1.90930   0.00009   0.00000  -0.00057  -0.00074   1.90856
   R28        3.85183   0.00041   0.00000   0.01357   0.01370   3.86553
   R29        1.81234  -0.00010   0.00000  -0.00049  -0.00049   1.81186
   R30        4.32087   0.00004   0.00000  -0.00330  -0.00330   4.31757
    A1        1.94284  -0.00029   0.00000  -0.00260  -0.00260   1.94024
    A2        1.90192   0.00012   0.00000   0.00107   0.00107   1.90299
    A3        1.93707   0.00010   0.00000   0.00000   0.00000   1.93706
    A4        1.88126   0.00008   0.00000   0.00105   0.00105   1.88231
    A5        1.89643   0.00002   0.00000  -0.00046  -0.00046   1.89597
    A6        1.90314  -0.00001   0.00000   0.00104   0.00104   1.90418
    A7        1.92191  -0.00060   0.00000   0.00118   0.00118   1.92310
    A8        1.93676   0.00056   0.00000   0.00143   0.00143   1.93819
    A9        1.90913   0.00015   0.00000   0.00043   0.00043   1.90955
   A10        1.87157   0.00061   0.00000  -0.00219  -0.00219   1.86937
   A11        1.89430  -0.00001   0.00000   0.00101   0.00100   1.89531
   A12        1.92948  -0.00073   0.00000  -0.00189  -0.00189   1.92759
   A13        2.11895   0.00289   0.00000  -0.00082  -0.00083   2.11813
   A14        2.09118  -0.00175   0.00000   0.00039   0.00038   2.09156
   A15        2.07252  -0.00113   0.00000   0.00058   0.00058   2.07310
   A16        2.03539   0.00323   0.00000   0.00150   0.00150   2.03689
   A17        1.98928  -0.00017   0.00000   0.00076   0.00076   1.99004
   A18        1.92119  -0.00035   0.00000  -0.00002  -0.00002   1.92117
   A19        1.91408   0.00025   0.00000  -0.00132  -0.00132   1.91276
   A20        1.84362  -0.00007   0.00000   0.00072   0.00072   1.84434
   A21        1.90236   0.00004   0.00000   0.00833   0.00735   1.90971
   A22        2.32110   0.00004   0.00000  -0.01913  -0.02207   2.29904
   A23        1.82843  -0.00013   0.00000   0.01297   0.01304   1.84147
   A24        1.87501   0.00009   0.00000   0.00941   0.01147   1.88648
   A25        1.58512  -0.00010   0.00000  -0.05980  -0.05766   1.52746
   A26        2.00129   0.00009   0.00000  -0.01857  -0.01662   1.98467
   A27        1.96809  -0.00015   0.00000  -0.01971  -0.02066   1.94743
   A28        1.82400   0.00009   0.00000   0.06323   0.06125   1.88524
   A29        1.87976   0.00007   0.00000   0.01160   0.00912   1.88889
   A30        1.90392  -0.00005   0.00000  -0.00268  -0.00277   1.90116
   A31        1.94874   0.00030   0.00000   0.02311   0.02310   1.97184
   A32        1.94864   0.00018   0.00000  -0.01292  -0.01287   1.93576
   A33        1.86033  -0.00009   0.00000   0.00528   0.00516   1.86549
   A34        1.89383  -0.00011   0.00000   0.00657   0.00654   1.90037
   A35        1.90552  -0.00026   0.00000  -0.01875  -0.01865   1.88688
   A36        1.16061   0.00017   0.00000   0.00153   0.00162   1.16223
   A37        1.96034   0.00008   0.00000   0.01245   0.00985   1.97019
   A38        2.12611   0.00003   0.00000   0.01341   0.00971   2.13581
   A39        2.07426  -0.00003   0.00000  -0.00970  -0.00785   2.06640
   A40        2.08195   0.00000   0.00000  -0.00353  -0.00168   2.08027
   A41        1.90748   0.00010   0.00000   0.00116   0.00251   1.91000
   A42        2.00624   0.00001   0.00000   0.02689   0.02308   2.02932
   A43        1.79703  -0.00001   0.00000  -0.02877  -0.02720   1.76983
   A44        1.98010  -0.00012   0.00000  -0.00139  -0.00019   1.97992
   A45        1.98573  -0.00024   0.00000  -0.00167  -0.00167   1.98406
   A46        1.64978   0.00066   0.00000   0.01770   0.01790   1.66767
   A47        1.63187   0.00043   0.00000  -0.00259  -0.00289   1.62898
   A48        1.33991  -0.00011   0.00000  -0.00143  -0.00190   1.33800
   A49        1.84357   0.00007   0.00000   0.03358   0.03370   1.87727
   A50        1.62236   0.00009   0.00000  -0.00945  -0.00924   1.61312
   A51        2.98969   0.00055   0.00000   0.01628   0.01599   3.00568
   A52        3.21663   0.00069   0.00000  -0.01260  -0.01230   3.20433
    D1       -1.02082   0.00035   0.00000   0.00176   0.00176  -1.01907
    D2       -3.09029  -0.00037   0.00000   0.00283   0.00283  -3.08746
    D3        1.05952   0.00007   0.00000   0.00397   0.00397   1.06349
    D4       -3.09332   0.00036   0.00000   0.00136   0.00136  -3.09196
    D5        1.12040  -0.00037   0.00000   0.00243   0.00243   1.12283
    D6       -1.01298   0.00008   0.00000   0.00357   0.00357  -1.00941
    D7        1.09388   0.00024   0.00000  -0.00061  -0.00061   1.09327
    D8       -0.97559  -0.00049   0.00000   0.00046   0.00046  -0.97513
    D9       -3.10897  -0.00004   0.00000   0.00160   0.00160  -3.10737
   D10       -1.84845   0.00013   0.00000   0.01602   0.01602  -1.83243
   D11        1.25769   0.00027   0.00000   0.02088   0.02089   1.27857
   D12        0.26059   0.00084   0.00000   0.01710   0.01710   0.27770
   D13       -2.91645   0.00097   0.00000   0.02197   0.02196  -2.89449
   D14        2.34538   0.00031   0.00000   0.01418   0.01418   2.35956
   D15       -0.83167   0.00045   0.00000   0.01904   0.01904  -0.81263
   D16       -2.48948   0.00016   0.00000  -0.01429  -0.01429  -2.50377
   D17       -0.46832   0.00002   0.00000  -0.01419  -0.01419  -0.48252
   D18        1.69408   0.00018   0.00000  -0.01519  -0.01519   1.67888
   D19       -2.56795   0.00004   0.00000  -0.01510  -0.01510  -2.58304
   D20       -0.36799   0.00023   0.00000  -0.01406  -0.01407  -0.38206
   D21        1.65317   0.00009   0.00000  -0.01397  -0.01397   1.63920
   D22       -0.04890   0.00102   0.00000   0.00333   0.00333  -0.04557
   D23        3.12778   0.00090   0.00000  -0.00148  -0.00148   3.12630
   D24        0.06393   0.00010   0.00000   0.01068   0.01068   0.07461
   D25       -3.11217   0.00031   0.00000   0.01538   0.01538  -3.09679
   D26        1.72378  -0.00008   0.00000  -0.06827  -0.06836   1.65542
   D27       -2.70940   0.00009   0.00000  -0.03319  -0.03311  -2.74252
   D28       -1.20907   0.00010   0.00000   0.10164   0.10158  -1.10750
   D29        0.84246   0.00013   0.00000   0.12026   0.12026   0.96272
   D30        2.98116   0.00015   0.00000   0.10332   0.10326   3.08442
   D31        1.17442   0.00010   0.00000   0.05246   0.05185   1.22628
   D32       -3.05723   0.00014   0.00000   0.07108   0.07054  -2.98669
   D33       -0.91853   0.00016   0.00000   0.05415   0.05353  -0.86499
   D34        3.03137   0.00017   0.00000   0.09102   0.09046   3.12183
   D35       -1.20028   0.00021   0.00000   0.10964   0.10915  -1.09113
   D36        0.93842   0.00023   0.00000   0.09271   0.09215   1.03056
   D37        0.87154   0.00014   0.00000   0.10664   0.10779   0.97933
   D38        2.92307   0.00018   0.00000   0.12526   0.12647   3.04955
   D39       -1.22141   0.00019   0.00000   0.10833   0.10947  -1.11194
   D40        0.16038  -0.00008   0.00000  -0.18481  -0.18285  -0.02247
   D41       -1.88664  -0.00006   0.00000  -0.12426  -0.12602  -2.01266
   D42        2.37593  -0.00013   0.00000  -0.09621  -0.09776   2.27817
   D43        1.64350   0.00008   0.00000   0.19135   0.19192   1.83542
   D44       -1.45275   0.00019   0.00000   0.18679   0.18719  -1.26557
   D45       -2.55515   0.00009   0.00000   0.19998   0.20031  -2.35484
   D46        0.63177   0.00020   0.00000   0.19542   0.19558   0.82735
   D47       -0.84884   0.00005   0.00000   0.15691   0.15803  -0.69081
   D48        2.33809   0.00016   0.00000   0.15235   0.15330   2.49138
   D49       -0.34894   0.00001   0.00000   0.16959   0.16844  -0.18050
   D50        2.83799   0.00012   0.00000   0.16503   0.16370   3.00169
   D51        0.77712  -0.00012   0.00000  -0.14218  -0.14218   0.63494
   D52       -1.47250  -0.00005   0.00000  -0.16347  -0.16385  -1.63634
   D53       -1.31929  -0.00014   0.00000  -0.14686  -0.14627  -1.46557
   D54        2.71427  -0.00007   0.00000  -0.16814  -0.16794   2.54633
   D55        2.73830  -0.00020   0.00000  -0.11734  -0.11703   2.62127
   D56        0.48868  -0.00012   0.00000  -0.13863  -0.13870   0.34998
   D57        0.05452   0.00011   0.00000  -0.11101  -0.11110  -0.05658
   D58       -3.13260  -0.00001   0.00000  -0.10659  -0.10648   3.04410
   D59       -2.88962   0.00057   0.00000   0.00626   0.00622  -2.88340
   D60        0.17694  -0.00012   0.00000   0.01886   0.01851   0.19545
   D61        1.73695  -0.00007   0.00000   0.00040  -0.00013   1.73682
   D62       -0.07706   0.00010   0.00000   0.07662   0.07662  -0.00045
   D63        3.10870   0.00020   0.00000   0.07172   0.07173  -3.10276
   D64       -0.37110   0.00018   0.00000   0.07179   0.07256  -0.29854
   D65       -2.21009   0.00013   0.00000   0.03511   0.03575  -2.17434
   D66        1.71453   0.00007   0.00000   0.06263   0.06203   1.77656
   D67       -0.12446   0.00002   0.00000   0.02595   0.02522  -0.09924
   D68       -2.58414   0.00014   0.00000   0.04749   0.04802  -2.53612
   D69        1.86006   0.00009   0.00000   0.01080   0.01120   1.87126
         Item               Value     Threshold  Converged?
 Maximum Force            0.003228     0.000450     NO 
 RMS     Force            0.000496     0.000300     NO 
 Maximum Displacement     0.716111     0.001800     NO 
 RMS     Displacement     0.132070     0.001200     NO 
 Predicted change in Energy=-5.074425D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 13:54:21 2021, MaxMem=  4294967296 cpu:        60.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.892334    2.030095    1.440835
      2          6           0       -4.000313    0.984693    1.312793
      3          1           0       -1.952471    1.571424    1.725877
      4          1           0       -3.163816    2.740398    2.214536
      5          1           0       -2.749202    2.561462    0.505176
      6          6           0       -3.616437   -0.059916    0.288372
      7          8           0       -4.123023   -0.077204   -0.821174
      8          8           0       -2.703333   -0.943018    0.574451
      9          1           0       -2.379240   -0.892011    1.477298
     10          7           0       -5.255748    1.598883    0.854865
     11          1           0       -4.145594    0.493357    2.270881
     12          1           0       -6.044338    1.155397    1.307003
     13          1           0       -5.284429    2.565616    1.143185
     14          1           0       -6.023679    4.722652   -0.873788
     15          6           0       -6.095483    4.182280   -1.815663
     16          1           0       -7.881135    5.166677   -2.466349
     17          1           0       -6.443000    6.013877   -2.967279
     18          6           0       -6.868225    5.025490   -2.826980
     19          1           0       -7.252274    2.593238   -2.390602
     20          8           0       -4.167849    2.792374   -2.132886
     21          6           0       -4.661135    3.893737   -2.229166
     22          7           0       -6.766201    2.899602   -1.556132
     23          1           0       -7.481191    3.030101   -0.854855
     24          8           0       -3.924229    4.889555   -2.663184
     25          1           0       -6.904946    4.533557   -3.794017
     26          1           0       -4.383383    5.731154   -2.676345
     27         29           0       -5.547272    1.298813   -1.187391
     28         17           0       -6.489669    0.070630   -2.867743
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528684   0.000000
     3  H    1.083961   2.169919   0.000000
     4  H    1.084825   2.143680   1.752896   0.000000
     5  H    1.085493   2.168807   1.762120   1.768003   0.000000
     6  C    2.494121   1.512616   2.737969   3.428809   2.769607
     7  O    3.327459   2.386734   3.730515   4.251410   3.257168
     8  O    3.102538   2.437904   2.865658   4.058260   3.505465
     9  H    2.967035   2.485348   2.512455   3.788597   3.606711
    10  N    2.472859   1.470730   3.416293   2.743710   2.707695
    11  H    2.149698   1.086486   2.503807   2.452806   3.056908
    12  H    3.273856   2.051149   4.134236   3.410755   3.671221
    13  H    2.469310   2.043781   3.525605   2.382297   2.614277
    14  H    4.734201   4.779904   5.767429   4.652514   4.158663
    15  C    5.049439   4.939791   6.043478   5.188082   4.383028
    16  H    7.070528   6.843368   8.102448   7.074646   6.477179
    17  H    6.921648   7.041195   7.869305   6.951253   6.133617
    18  C    6.557007   6.456832   7.538151   6.660419   5.843034
    19  H    5.831476   5.184381   6.788035   6.159906   5.353895
    20  O    3.870334   3.894673   4.613965   4.462158   3.004205
    21  C    4.480036   4.630842   5.326572   4.828938   3.592641
    22  N    4.974403   4.421283   5.975586   5.217322   4.527649
    23  H    5.227600   4.582456   6.273330   5.305168   4.945808
    24  O    5.107278   5.573341   5.844800   5.384167   4.103561
    25  H    7.054931   6.863734   7.985642   7.301656   6.296223
    26  H    5.733431   6.211993   6.526274   5.861116   4.779076
    27  Cu   3.806709   2.956801   4.635088   4.396832   3.505461
    28  Cl   5.945095   4.950685   6.628717   6.634645   5.618889
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219844   0.000000
     8  O    1.302102   2.170926   0.000000
     9  H    1.906983   2.997943   0.960610   0.000000
    10  N    2.399973   2.627059   3.613131   3.855681   0.000000
    11  H    2.125197   3.144336   2.649748   2.380971   2.111808
    12  H    2.899879   3.120880   4.012766   4.201645   1.011426
    13  H    3.225883   3.491714   4.392725   4.528459   1.009220
    14  H    5.478903   5.162739   6.724724   7.094644   3.651834
    15  C    5.344984   4.798209   6.594543   7.099470   3.809306
    16  H    7.286523   6.657950   8.566474   9.084652   5.536450
    17  H    7.448469   6.862167   8.656059   9.162953   5.959071
    18  C    6.792709   6.131629   8.033626   8.584557   5.281827
    19  H    5.237885   4.403019   6.479931   7.131204   3.938009
    20  O    3.781812   3.155484   4.840210   5.459601   3.396262
    21  C    4.802162   4.247397   5.923467   6.469026   3.889880
    22  N    4.699143   4.048200   5.984313   6.543963   3.128297
    23  H    5.078533   4.575344   6.376246   6.844838   3.150257
    24  O    5.770934   5.301059   6.781724   7.277162   4.997813
    25  H    6.969949   6.151099   8.168840   8.815076   5.739709
    26  H    6.550897   6.102989   7.611493   8.070666   5.505100
    27  Cu   2.784267   2.013957   4.027143   4.683663   2.084666
    28  Cl   4.270077   3.132302   5.216562   6.058192   4.209028
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.229929   0.000000
    13  H    2.619714   1.610285   0.000000
    14  H    5.594916   4.181098   3.044252   0.000000
    15  C    5.840382   4.349216   3.467879   1.088249   0.000000
    16  H    7.631221   5.805375   5.151421   2.486675   2.140324
    17  H    7.949374   6.483305   5.488962   2.495155   2.191287
    18  C    7.344463   5.722432   4.931693   2.149402   1.526727
    19  H    5.982507   4.147141   4.044852   2.888698   2.047871
    20  O    4.967810   4.246615   3.468546   2.958953   2.397549
    21  C    5.663814   4.681479   3.677656   2.093007   1.520393
    22  N    5.225287   3.429414   3.097338   2.083372   1.470537
    23  H    5.227954   3.201983   3.005607   2.233702   2.042267
    24  O    6.612153   5.848178   4.662540   2.763600   2.435749
    25  H    7.792319   6.178432   5.556512   3.056162   2.166221
    26  H    7.208753   6.289943   5.041956   2.637586   2.463955
    27  Cu   3.817473   2.547478   2.665607   3.471021   3.001607
    28  Cl   5.663818   4.336305   4.874946   5.082746   4.262384
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742674   0.000000
    18  C    1.084424   1.085085   0.000000
    19  H    2.650244   3.562057   2.500753   0.000000
    20  O    4.420069   4.031205   3.572199   3.101572   0.000000
    21  C    3.470596   2.866156   2.551371   2.903680   1.210620
    22  N    2.685368   3.434313   2.478883   1.013147   2.663752
    23  H    2.705887   3.800407   2.871686   1.613001   3.559229
    24  O    3.971479   2.775028   2.951681   4.052562   2.176864
    25  H    1.765357   1.757338   1.085590   2.419720   3.644554
    26  H    3.549226   2.099190   2.587488   4.261303   2.996370
    27  Cu   4.695000   5.118805   4.280338   2.455665   2.242207
    28  Cl   5.297828   5.944264   4.969466   2.678205   3.652225
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.423340   0.000000
    23  H    3.253815   1.009965   0.000000
    24  O    1.312653   3.641741   4.402227   0.000000
    25  H    2.809416   2.774381   3.351285   3.207833   0.000000
    26  H    1.911339   3.866573   4.495545   0.958793   3.006944
    27  Cu   2.933285   2.045552   2.616865   4.207810   4.370509
    28  Cl   4.285727   3.130475   3.713934   5.463091   4.576915
                   26         27         28
    26  H    0.000000
    27  Cu   4.818430   0.000000
    28  Cl   6.042732   2.284760   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.20D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.231748    2.465984   -0.243699
      2          6           0       -2.422160    1.061686   -0.816904
      3          1           0       -3.117228    2.795171    0.287841
      4          1           0       -2.056001    3.159969   -1.058771
      5          1           0       -1.387024    2.496649    0.437327
      6          6           0       -2.738541    0.083520    0.292647
      7          8           0       -1.904020   -0.708674    0.697644
      8          8           0       -3.911847    0.101358    0.857008
      9          1           0       -4.527342    0.722881    0.459959
     10          7           0       -1.194433    0.588336   -1.473920
     11          1           0       -3.250551    1.067917   -1.519885
     12          1           0       -1.427279    0.043345   -2.293523
     13          1           0       -0.665864    1.378388   -1.812977
     14          1           0        2.313604    1.570339   -1.218506
     15          6           0        2.499383    0.729001   -0.553732
     16          1           0        4.323233    0.133557   -1.502417
     17          1           0        4.590948    1.299807   -0.235491
     18          6           0        3.997025    0.435196   -0.513186
     19          1           0        2.201287   -1.283651   -0.786417
     20          8           0        0.879859    0.684490    1.213582
     21          6           0        1.919863    1.137826    0.791116
     22          7           0        1.735278   -0.424249   -1.052368
     23          1           0        1.733312   -0.414786   -2.062287
     24          8           0        2.553088    2.048699    1.492823
     25          1           0        4.216233   -0.364077    0.187967
     26          1           0        3.348513    2.376610    1.069671
     27         29           0       -0.120398   -0.701538   -0.237591
     28         17           0        0.372365   -2.839553    0.399751
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6906147      0.3797247      0.2968235
 Leave Link  202 at Thu Jul 15 13:54:21 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.8732614529 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    293.131 Ang**2
 GePol: Cavity volume                                =    305.050 Ang**3
 Leave Link  301 at Thu Jul 15 13:54:21 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.16D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 13:54:24 2021, MaxMem=  4294967296 cpu:        28.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 13:54:24 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999800    0.018932    0.004732   -0.004401 Ang=   2.29 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04891302650    
 Leave Link  401 at Thu Jul 15 13:54:42 2021, MaxMem=  4294967296 cpu:       267.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2179.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.61D-15 for   1743    155.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.01D-14 for    799.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.15D-09 for   1959   1956.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.42D-14 for    799.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.01D-14 for   1339    147.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    122.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.32D-16 for   2175   1089.
 E= -2747.55060990305    
 DIIS: error= 9.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55060990305     IErMin= 1 ErrMin= 9.31D-03
 ErrMax= 9.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-01 BMatP= 2.42D-01
 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.32D-03 MaxDP=2.54D-01              OVMax= 3.56D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.19D-03    CP:  1.01D+00
 E= -2747.58388914483     Delta-E=       -0.033279241785 Rises=F Damp=F
 DIIS: error= 8.17D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58388914483     IErMin= 2 ErrMin= 8.17D-04
 ErrMax= 8.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 2.42D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.17D-03
 Coeff-Com: -0.379D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.376D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.65D-04 MaxDP=4.89D-02 DE=-3.33D-02 OVMax= 1.04D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.79D-04    CP:  1.01D+00  1.02D+00
 E= -2747.58513552836     Delta-E=       -0.001246383529 Rises=F Damp=F
 DIIS: error= 3.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58513552836     IErMin= 3 ErrMin= 3.41D-04
 ErrMax= 3.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-04 BMatP= 2.49D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
 Coeff-Com: -0.180D-01 0.312D+00 0.706D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.179D-01 0.311D+00 0.707D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.41D-04 MaxDP=4.79D-02 DE=-1.25D-03 OVMax= 4.02D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.66D-04    CP:  1.01D+00  1.08D+00  4.42D-01
 E= -2747.58525772692     Delta-E=       -0.000122198559 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58525772692     IErMin= 4 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-04 BMatP= 8.14D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com: -0.247D-04-0.111D+00 0.420D+00 0.691D+00
 Coeff-En:   0.000D+00 0.000D+00 0.158D+00 0.842D+00
 Coeff:     -0.246D-04-0.111D+00 0.419D+00 0.691D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.66D-04 MaxDP=2.80D-02 DE=-1.22D-04 OVMax= 2.69D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.89D-05    CP:  1.01D+00  1.05D+00  8.48D-01  5.76D-01
 E= -2747.58533074357     Delta-E=       -0.000073016649 Rises=F Damp=F
 DIIS: error= 5.66D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58533074357     IErMin= 5 ErrMin= 5.66D-05
 ErrMax= 5.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 4.06D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-03-0.665D-01 0.176D+00 0.332D+00 0.557D+00
 Coeff:      0.683D-03-0.665D-01 0.176D+00 0.332D+00 0.557D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.63D-05 MaxDP=1.14D-02 DE=-7.30D-05 OVMax= 6.01D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.64D-05    CP:  1.01D+00  1.06D+00  7.35D-01  7.42D-01  7.11D-01
 E= -2747.58533573562     Delta-E=       -0.000004992051 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58533573562     IErMin= 6 ErrMin= 3.28D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 2.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-03 0.645D-02-0.473D-01-0.649D-01 0.164D+00 0.941D+00
 Coeff:      0.194D-03 0.645D-02-0.473D-01-0.649D-01 0.164D+00 0.941D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=2.88D-03 DE=-4.99D-06 OVMax= 9.60D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.01D+00  1.06D+00  7.62D-01  7.15D-01  8.68D-01
                    CP:  1.01D+00
 E= -2747.58533913531     Delta-E=       -0.000003399689 Rises=F Damp=F
 DIIS: error= 2.60D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58533913531     IErMin= 7 ErrMin= 2.60D-05
 ErrMax= 2.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 3.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-04 0.179D-01-0.608D-01-0.103D+00-0.542D-01 0.434D+00
 Coeff-Com:  0.766D+00
 Coeff:     -0.617D-04 0.179D-01-0.608D-01-0.103D+00-0.542D-01 0.434D+00
 Coeff:      0.766D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=2.83D-03 DE=-3.40D-06 OVMax= 8.12D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  1.01D+00  1.06D+00  7.40D-01  7.46D-01  8.97D-01
                    CP:  1.33D+00  1.11D+00
 E= -2747.58534121304     Delta-E=       -0.000002077728 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58534121304     IErMin= 8 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-07 BMatP= 1.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-04 0.229D-02 0.375D-02-0.411D-03-0.803D-01-0.279D+00
 Coeff-Com:  0.219D+00 0.114D+01
 Coeff:     -0.988D-04 0.229D-02 0.375D-02-0.411D-03-0.803D-01-0.279D+00
 Coeff:      0.219D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.21D-05 MaxDP=2.97D-03 DE=-2.08D-06 OVMax= 1.11D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.32D-06    CP:  1.01D+00  1.06D+00  7.27D-01  7.61D-01  9.21D-01
                    CP:  1.53D+00  1.57D+00  2.02D+00
 E= -2747.58534353707     Delta-E=       -0.000002324036 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58534353707     IErMin= 9 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-07 BMatP= 9.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.232D-01 0.727D-01 0.125D+00 0.108D+00-0.434D+00
 Coeff-Com: -0.100D+01-0.562D+00 0.272D+01
 Coeff:      0.123D-03-0.232D-01 0.727D-01 0.125D+00 0.108D+00-0.434D+00
 Coeff:     -0.100D+01-0.562D+00 0.272D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.35D-05 MaxDP=5.82D-03 DE=-2.32D-06 OVMax= 2.93D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.01D+00  1.06D+00  6.98D-01  8.04D-01  9.08D-01
                    CP:  1.95D+00  2.85D+00  3.00D+00  2.83D+00
 E= -2747.58534771514     Delta-E=       -0.000004178061 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58534771514     IErMin=10 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 6.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D-04-0.963D-02 0.233D-01 0.439D-01 0.867D-01 0.127D-01
 Coeff-Com: -0.486D+00-0.861D+00 0.965D+00 0.122D+01
 Coeff:      0.972D-04-0.963D-02 0.233D-01 0.439D-01 0.867D-01 0.127D-01
 Coeff:     -0.486D+00-0.861D+00 0.965D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.79D-05 MaxDP=5.13D-03 DE=-4.18D-06 OVMax= 1.98D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.01D+00  1.07D+00  6.74D-01  8.37D-01  9.22D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.58534894954     Delta-E=       -0.000001234402 Rises=F Damp=F
 DIIS: error= 4.08D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58534894954     IErMin=11 ErrMin= 4.08D-06
 ErrMax= 4.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-05 0.294D-02-0.118D-01-0.192D-01 0.433D-02 0.128D+00
 Coeff-Com:  0.105D+00-0.177D+00-0.412D+00 0.480D+00 0.898D+00
 Coeff:      0.499D-05 0.294D-02-0.118D-01-0.192D-01 0.433D-02 0.128D+00
 Coeff:      0.105D+00-0.177D+00-0.412D+00 0.480D+00 0.898D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.62D-03 DE=-1.23D-06 OVMax= 6.24D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.01D+00  1.07D+00  6.66D-01  8.48D-01  9.28D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.34D+00
 E= -2747.58534906116     Delta-E=       -0.000000111624 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58534906116     IErMin=12 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 4.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.797D-05 0.198D-02-0.641D-02-0.113D-01-0.533D-02 0.424D-01
 Coeff-Com:  0.852D-01 0.112D-01-0.233D+00 0.605D-01 0.324D+00 0.731D+00
 Coeff:     -0.797D-05 0.198D-02-0.641D-02-0.113D-01-0.533D-02 0.424D-01
 Coeff:      0.852D-01 0.112D-01-0.233D+00 0.605D-01 0.324D+00 0.731D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.97D-04 DE=-1.12D-07 OVMax= 9.46D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.87D-07    CP:  1.01D+00  1.07D+00  6.67D-01  8.48D-01  9.33D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.35D+00  1.13D+00
 E= -2747.58534906945     Delta-E=       -0.000000008285 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58534906945     IErMin=13 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 7.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.867D-06-0.672D-03 0.278D-02 0.420D-02-0.271D-03-0.315D-01
 Coeff-Com: -0.213D-01 0.365D-01 0.969D-01-0.107D+00-0.211D+00 0.228D-02
 Coeff-Com:  0.123D+01
 Coeff:     -0.867D-06-0.672D-03 0.278D-02 0.420D-02-0.271D-03-0.315D-01
 Coeff:     -0.213D-01 0.365D-01 0.969D-01-0.107D+00-0.211D+00 0.228D-02
 Coeff:      0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.55D-04 DE=-8.28D-09 OVMax= 6.80D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.65D-07    CP:  1.01D+00  1.07D+00  6.67D-01  8.47D-01  9.40D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.34D+00  1.33D+00  1.64D+00
 E= -2747.58534907807     Delta-E=       -0.000000008627 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58534907807     IErMin=14 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 3.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.489D-05-0.129D-02 0.423D-02 0.730D-02 0.352D-02-0.287D-01
 Coeff-Com: -0.527D-01-0.690D-02 0.153D+00-0.469D-01-0.220D+00-0.438D+00
 Coeff-Com:  0.124D+00 0.150D+01
 Coeff:      0.489D-05-0.129D-02 0.423D-02 0.730D-02 0.352D-02-0.287D-01
 Coeff:     -0.527D-01-0.690D-02 0.153D+00-0.469D-01-0.220D+00-0.438D+00
 Coeff:      0.124D+00 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=2.99D-04 DE=-8.63D-09 OVMax= 9.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.59D-07    CP:  1.01D+00  1.07D+00  6.67D-01  8.47D-01  9.50D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.32D+00  1.60D+00  2.53D+00  2.74D+00
 E= -2747.58534908848     Delta-E=       -0.000000010408 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58534908848     IErMin=15 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-05-0.141D-03-0.176D-03 0.495D-03 0.228D-02 0.152D-01
 Coeff-Com: -0.134D-01-0.422D-01-0.163D-02 0.813D-01 0.793D-01-0.289D+00
 Coeff-Com: -0.125D+01 0.964D+00 0.146D+01
 Coeff:      0.403D-05-0.141D-03-0.176D-03 0.495D-03 0.228D-02 0.152D-01
 Coeff:     -0.134D-01-0.422D-01-0.163D-02 0.813D-01 0.793D-01-0.289D+00
 Coeff:     -0.125D+01 0.964D+00 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=4.27D-04 DE=-1.04D-08 OVMax= 1.35D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  1.01D+00  1.07D+00  6.67D-01  8.48D-01  9.64D-01
                    CP:  2.42D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.28D+00  1.96D+00  3.00D+00  3.00D+00  2.53D+00
 E= -2747.58534909918     Delta-E=       -0.000000010698 Rises=F Damp=F
 DIIS: error= 8.83D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58534909918     IErMin=16 ErrMin= 8.83D-07
 ErrMax= 8.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-10 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-05 0.896D-03-0.324D-02-0.494D-02-0.252D-02 0.278D-01
 Coeff-Com:  0.297D-01-0.640D-02-0.112D+00 0.639D-01 0.189D+00 0.201D+00
 Coeff-Com: -0.627D+00-0.743D+00 0.690D+00 0.130D+01
 Coeff:     -0.201D-05 0.896D-03-0.324D-02-0.494D-02-0.252D-02 0.278D-01
 Coeff:      0.297D-01-0.640D-02-0.112D+00 0.639D-01 0.189D+00 0.201D+00
 Coeff:     -0.627D+00-0.743D+00 0.690D+00 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=2.69D-04 DE=-1.07D-08 OVMax= 1.19D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  1.01D+00  1.07D+00  6.67D-01  8.49D-01  9.73D-01
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.24D+00  2.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2747.58534910314     Delta-E=       -0.000000003962 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58534910314     IErMin=17 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-11 BMatP= 7.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-06 0.137D-03-0.430D-03-0.588D-03-0.107D-02 0.199D-02
 Coeff-Com:  0.391D-02 0.820D-02-0.148D-01-0.491D-02 0.122D-01 0.696D-01
 Coeff-Com:  0.104D+00-0.237D+00-0.128D+00 0.165D+00 0.102D+01
 Coeff:     -0.881D-06 0.137D-03-0.430D-03-0.588D-03-0.107D-02 0.199D-02
 Coeff:      0.391D-02 0.820D-02-0.148D-01-0.491D-02 0.122D-01 0.696D-01
 Coeff:      0.104D+00-0.237D+00-0.128D+00 0.165D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.42D-07 MaxDP=8.91D-05 DE=-3.96D-09 OVMax= 1.99D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.01D+00  1.07D+00  6.66D-01  8.49D-01  9.74D-01
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.23D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.23D+00
 E= -2747.58534910339     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 7.95D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58534910339     IErMin=18 ErrMin= 7.95D-08
 ErrMax= 7.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 9.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-06-0.174D-03 0.635D-03 0.104D-02 0.201D-03-0.582D-02
 Coeff-Com: -0.643D-02 0.471D-02 0.220D-01-0.169D-01-0.417D-01-0.269D-01
 Coeff-Com:  0.184D+00 0.111D+00-0.209D+00-0.272D+00 0.302D+00 0.953D+00
 Coeff:      0.213D-06-0.174D-03 0.635D-03 0.104D-02 0.201D-03-0.582D-02
 Coeff:     -0.643D-02 0.471D-02 0.220D-01-0.169D-01-0.417D-01-0.269D-01
 Coeff:      0.184D+00 0.111D+00-0.209D+00-0.272D+00 0.302D+00 0.953D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.35D-05 DE=-2.53D-10 OVMax= 4.85D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.87D-08    CP:  1.01D+00  1.07D+00  6.66D-01  8.50D-01  9.74D-01
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.23D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  1.38D+00  1.53D+00
 E= -2747.58534910343     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 5.89D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58534910343     IErMin=19 ErrMin= 5.89D-08
 ErrMax= 5.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 2.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-06-0.592D-04 0.201D-03 0.320D-03 0.210D-03-0.146D-02
 Coeff-Com: -0.215D-02-0.367D-03 0.706D-02-0.254D-02-0.106D-01-0.173D-01
 Coeff-Com:  0.201D-01 0.633D-01-0.215D-01-0.849D-01-0.115D+00 0.209D+00
 Coeff-Com:  0.955D+00
 Coeff:      0.193D-06-0.592D-04 0.201D-03 0.320D-03 0.210D-03-0.146D-02
 Coeff:     -0.215D-02-0.367D-03 0.706D-02-0.254D-02-0.106D-01-0.173D-01
 Coeff:      0.201D-01 0.633D-01-0.215D-01-0.849D-01-0.115D+00 0.209D+00
 Coeff:      0.955D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.13D-08 MaxDP=8.74D-06 DE=-3.73D-11 OVMax= 1.64D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.01D+00  1.07D+00  6.66D-01  8.50D-01  9.74D-01
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.23D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.45D+00  1.67D+00  1.56D+00
 E= -2747.58534910346     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 5.39D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58534910346     IErMin=20 ErrMin= 5.39D-08
 ErrMax= 5.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 4.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-07 0.296D-04-0.109D-03-0.178D-03-0.193D-04 0.109D-02
 Coeff-Com:  0.100D-02-0.103D-02-0.376D-02 0.334D-02 0.752D-02 0.321D-02
 Coeff-Com: -0.373D-01-0.153D-01 0.435D-01 0.482D-01-0.918D-01-0.185D+00
 Coeff-Com:  0.153D+00 0.107D+01
 Coeff:     -0.193D-07 0.296D-04-0.109D-03-0.178D-03-0.193D-04 0.109D-02
 Coeff:      0.100D-02-0.103D-02-0.376D-02 0.334D-02 0.752D-02 0.321D-02
 Coeff:     -0.373D-01-0.153D-01 0.435D-01 0.482D-01-0.918D-01-0.185D+00
 Coeff:      0.153D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.65D-08 MaxDP=1.00D-05 DE=-3.00D-11 OVMax= 1.05D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58534910352     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 4.61D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58534910352     IErMin=20 ErrMin= 4.61D-08
 ErrMax= 4.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-04-0.549D-04-0.910D-04-0.330D-04 0.365D-03 0.637D-03
 Coeff-Com:  0.792D-04-0.198D-02 0.723D-03 0.298D-02 0.482D-02-0.510D-02
 Coeff-Com: -0.197D-01 0.636D-02 0.261D-01 0.372D-01-0.667D-01-0.322D+00
 Coeff-Com:  0.418D-01 0.129D+01
 Coeff:      0.160D-04-0.549D-04-0.910D-04-0.330D-04 0.365D-03 0.637D-03
 Coeff:      0.792D-04-0.198D-02 0.723D-03 0.298D-02 0.482D-02-0.510D-02
 Coeff:     -0.197D-01 0.636D-02 0.261D-01 0.372D-01-0.667D-01-0.322D+00
 Coeff:      0.418D-01 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.28D-08 MaxDP=1.06D-05 DE=-5.37D-11 OVMax= 1.10D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.00D+00
 E= -2747.58534910346     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 3.81D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58534910352     IErMin=20 ErrMin= 3.81D-08
 ErrMax= 3.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.916D-05 0.707D-05-0.253D-04-0.401D-03 0.192D-03 0.813D-03
 Coeff-Com:  0.531D-03-0.182D-02-0.273D-02 0.172D-02 0.248D-01 0.472D-04
 Coeff-Com: -0.313D-01-0.253D-01 0.903D-01 0.150D+00-0.202D+00-0.107D+01
 Coeff-Com: -0.620D-01 0.212D+01
 Coeff:      0.916D-05 0.707D-05-0.253D-04-0.401D-03 0.192D-03 0.813D-03
 Coeff:      0.531D-03-0.182D-02-0.273D-02 0.172D-02 0.248D-01 0.472D-04
 Coeff:     -0.313D-01-0.253D-01 0.903D-01 0.150D+00-0.202D+00-0.107D+01
 Coeff:     -0.620D-01 0.212D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.60D-05 DE= 5.64D-11 OVMax= 2.25D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  2.44D+00
 E= -2747.58534910349     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58534910352     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 9.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-05-0.125D-04 0.732D-04-0.780D-04-0.188D-03 0.677D-04
 Coeff-Com:  0.354D-03 0.123D-03-0.141D-02-0.469D-02 0.806D-02 0.427D-02
 Coeff-Com: -0.572D-02-0.428D-01 0.324D-02 0.217D+00 0.178D+00-0.830D+00
 Coeff-Com: -0.290D+00 0.176D+01
 Coeff:      0.357D-05-0.125D-04 0.732D-04-0.780D-04-0.188D-03 0.677D-04
 Coeff:      0.354D-03 0.123D-03-0.141D-02-0.469D-02 0.806D-02 0.427D-02
 Coeff:     -0.572D-02-0.428D-01 0.324D-02 0.217D+00 0.178D+00-0.830D+00
 Coeff:     -0.290D+00 0.176D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.36D-05 DE=-2.82D-11 OVMax= 1.93D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.69D-08    CP:  1.00D+00  3.00D+00  1.93D+00
 E= -2747.58534910345     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 7.85D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58534910352     IErMin=20 ErrMin= 7.85D-09
 ErrMax= 7.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05 0.449D-04-0.429D-04-0.379D-04-0.730D-04 0.183D-03
 Coeff-Com:  0.306D-03-0.335D-03-0.325D-02-0.128D-04 0.496D-02 0.340D-02
 Coeff-Com: -0.166D-01-0.277D-01 0.304D-01 0.204D+00 0.869D-01-0.428D+00
 Coeff-Com: -0.211D+00 0.136D+01
 Coeff:     -0.313D-05 0.449D-04-0.429D-04-0.379D-04-0.730D-04 0.183D-03
 Coeff:      0.306D-03-0.335D-03-0.325D-02-0.128D-04 0.496D-02 0.340D-02
 Coeff:     -0.166D-01-0.277D-01 0.304D-01 0.204D+00 0.869D-01-0.428D+00
 Coeff:     -0.211D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.27D-08 MaxDP=4.06D-06 DE= 3.27D-11 OVMax= 6.50D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.42D-09    CP:  1.00D+00  3.00D+00  2.13D+00  1.56D+00
 E= -2747.58534910352     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 2.98D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58534910352     IErMin=20 ErrMin= 2.98D-09
 ErrMax= 2.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 7.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-05-0.116D-04 0.667D-04-0.721D-04-0.318D-04 0.127D-03
 Coeff-Com:  0.400D-03-0.216D-03-0.351D-02 0.914D-03 0.468D-02 0.122D-01
 Coeff-Com: -0.777D-02-0.634D-01-0.997D-03 0.269D+00-0.305D-01-0.582D+00
 Coeff-Com:  0.344D+00 0.106D+01
 Coeff:      0.417D-05-0.116D-04 0.667D-04-0.721D-04-0.318D-04 0.127D-03
 Coeff:      0.400D-03-0.216D-03-0.351D-02 0.914D-03 0.468D-02 0.122D-01
 Coeff:     -0.777D-02-0.634D-01-0.997D-03 0.269D+00-0.305D-01-0.582D+00
 Coeff:      0.344D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.21D-06 DE=-6.28D-11 OVMax= 2.86D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.31D-09    CP:  1.00D+00  3.00D+00  2.19D+00  1.81D+00  1.64D+00
 E= -2747.58534910343     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 1.77D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58534910352     IErMin=20 ErrMin= 1.77D-09
 ErrMax= 1.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-15 BMatP= 2.67D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04 0.763D-05-0.230D-04-0.265D-04 0.387D-05 0.166D-03
 Coeff-Com:  0.661D-03-0.780D-03-0.732D-03 0.284D-03 0.503D-02 0.862D-03
 Coeff-Com: -0.264D-01-0.383D-01 0.757D-01 0.908D-01-0.154D+00-0.267D+00
 Coeff-Com:  0.336D+00 0.978D+00
 Coeff:      0.173D-04 0.763D-05-0.230D-04-0.265D-04 0.387D-05 0.166D-03
 Coeff:      0.661D-03-0.780D-03-0.732D-03 0.284D-03 0.503D-02 0.862D-03
 Coeff:     -0.264D-01-0.383D-01 0.757D-01 0.908D-01-0.154D+00-0.267D+00
 Coeff:      0.336D+00 0.978D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.43D-09 MaxDP=9.88D-07 DE= 9.09D-11 OVMax= 1.13D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58534910     A.U. after   26 cycles
            NFock= 26  Conv=0.74D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141651524D+03 PE=-9.654821736698D+03 EE= 2.594221474618D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 15 14:00:19 2021, MaxMem=  4294967296 cpu:      4705.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13879250D+03


 **** Warning!!: The largest beta MO coefficient is  0.13567411D+03

 Leave Link  801 at Thu Jul 15 14:00:19 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 14:00:22 2021, MaxMem=  4294967296 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 14:00:23 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 14:06:02 2021, MaxMem=  4294967296 cpu:      4680.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.48D+00 5.50D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-03 6.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-05 4.82D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-07 4.61D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-09 5.71D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-11 4.56D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-13 3.96D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.90D-15 4.04D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.79D-15 3.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.15D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.21 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 14:28:33 2021, MaxMem=  4294967296 cpu:     18877.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 15 14:28:49 2021, MaxMem=  4294967296 cpu:       228.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 14:28:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 14:32:56 2021, MaxMem=  4294967296 cpu:      3450.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.90010113D-02 5.55266861D+00-4.89398970D+00
 Polarizability= 1.70002368D+02-2.05555575D+00 1.60572527D+02
                -4.38312046D+00-5.11657985D+00 1.35063965D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000051147    0.000010481   -0.000043952
      2        6          -0.000045609    0.000020729   -0.000029218
      3        1           0.000056822   -0.000026095    0.000040786
      4        1          -0.000008645   -0.000037619   -0.000080746
      5        1          -0.000166835   -0.000044662   -0.000150375
      6        6           0.000007256    0.000328919   -0.000056095
      7        8           0.000052258   -0.000069907    0.000098520
      8        8          -0.000048582    0.000023339    0.000063440
      9        1          -0.000096312    0.000079288   -0.000131522
     10        7           0.000084941    0.000001905    0.000122631
     11        1           0.000075987   -0.000054579    0.000099939
     12        1           0.000017810    0.000112856   -0.000016621
     13        1          -0.000257864   -0.000011554    0.000248038
     14        1          -0.000280003   -0.000239054   -0.000259713
     15        6          -0.000272544    0.000361879   -0.001544013
     16        1          -0.000020702   -0.000192121   -0.000213539
     17        1           0.000671562    0.000101221    0.001094153
     18        6           0.000215727    0.000496704   -0.000229156
     19        1           0.000130520    0.000447441    0.000873303
     20        8           0.000400722    0.000045641   -0.000477027
     21        6           0.000643431    0.000429333    0.000750093
     22        7          -0.000878596   -0.000801955   -0.000092910
     23        1           0.000148469   -0.000260846    0.000451686
     24        8           0.000001459   -0.000074689    0.000329729
     25        1          -0.000398682   -0.000423846   -0.000103876
     26        1          -0.000078767   -0.000011266   -0.000608641
     27       29          -0.000127642   -0.000218277   -0.000071113
     28       17           0.000122674    0.000006734   -0.000063801
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001544013 RMS     0.000353248
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 14:32:56 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001685995 RMS     0.000297016
 Search for a local minimum.
 Step number  37 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29702D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.11D-04 DEPred=-5.07D-04 R= 2.18D-01
 Trust test= 2.18D-01 RLast= 7.93D-01 DXMaxT set to 6.31D-01
 ITU=  0  0  0  0  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0  0
 ITU=  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
     Eigenvalues ---   -0.00630   0.00038   0.00146   0.00232   0.00303
     Eigenvalues ---    0.00340   0.00430   0.01120   0.01205   0.01435
     Eigenvalues ---    0.01568   0.02466   0.02634   0.03311   0.03659
     Eigenvalues ---    0.03810   0.03956   0.04284   0.04318   0.04443
     Eigenvalues ---    0.04691   0.04757   0.04960   0.05076   0.05137
     Eigenvalues ---    0.05343   0.05579   0.05956   0.06199   0.06274
     Eigenvalues ---    0.06899   0.07335   0.09092   0.09894   0.10834
     Eigenvalues ---    0.11622   0.12395   0.13276   0.13337   0.15122
     Eigenvalues ---    0.15649   0.15940   0.16019   0.17020   0.17096
     Eigenvalues ---    0.17606   0.18096   0.19359   0.20248   0.21784
     Eigenvalues ---    0.23573   0.24129   0.24602   0.27801   0.29043
     Eigenvalues ---    0.30032   0.32494   0.33136   0.33411   0.35882
     Eigenvalues ---    0.35917   0.36085   0.36259   0.36352   0.36519
     Eigenvalues ---    0.36938   0.37139   0.38122   0.43276   0.47595
     Eigenvalues ---    0.47939   0.48879   0.52362   0.55784   0.56454
     Eigenvalues ---    0.86381   0.86526   2.14439
 Eigenvalue     1 is  -6.30D-03 should be greater than     0.000000 Eigenvector:
                          D26       D27       A49       D65       D69
   1                   -0.65505  -0.41802   0.24618  -0.22314  -0.21543
                          D67       A46       A51       D17       D16
   1                   -0.21345  -0.12968  -0.11927  -0.10706  -0.10509
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.30614823D-03 EMin=-6.30440479D-03
 I=     1 Eig=   -6.30D-03 Dot1=  6.25D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.25D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.92D-05.
 Quintic linear search produced a step of -0.45923.
 Iteration  1 RMS(Cart)=  0.20603792 RMS(Int)=  0.01686291
 Iteration  2 RMS(Cart)=  0.09562060 RMS(Int)=  0.00200964
 Iteration  3 RMS(Cart)=  0.00348837 RMS(Int)=  0.00064163
 Iteration  4 RMS(Cart)=  0.00000592 RMS(Int)=  0.00064162
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064162
 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88879  -0.00016  -0.00003  -0.00186  -0.00189   2.88690
    R2        2.04839   0.00007   0.00008   0.00024   0.00032   2.04871
    R3        2.05002  -0.00008  -0.00029   0.00056   0.00027   2.05030
    R4        2.05128   0.00008   0.00001  -0.00236  -0.00235   2.04893
    R5        2.85843   0.00012  -0.00012   0.00291   0.00279   2.86122
    R6        2.77928   0.00007  -0.00008   0.00287   0.00278   2.78206
    R7        2.05316   0.00010   0.00011  -0.00174  -0.00163   2.05153
    R8        2.30517  -0.00011  -0.00017  -0.00125  -0.00143   2.30374
    R9        2.46062  -0.00019  -0.00001  -0.00021  -0.00022   2.46040
   R10        3.80583  -0.00038  -0.00443  -0.00269  -0.00713   3.79870
   R11        1.81529  -0.00016  -0.00006  -0.00142  -0.00147   1.81382
   R12        1.91132  -0.00007  -0.00012   0.00057   0.00046   1.91178
   R13        1.90715   0.00006   0.00042  -0.00084  -0.00042   1.90673
   R14        2.05649  -0.00036   0.00013   0.00095   0.00108   2.05757
   R15        2.88510  -0.00061  -0.00289   0.00315   0.00027   2.88536
   R16        3.86991  -0.00003   0.00167   0.00719   0.00899   3.87890
   R17        2.87313   0.00047   0.00159   0.00689   0.00860   2.88173
   R18        2.77891   0.00071   0.00000  -0.00001   0.00055   2.77946
   R19        2.04926  -0.00008  -0.00002   0.00016   0.00014   2.04941
   R20        2.05051   0.00022   0.00090   0.00112   0.00202   2.05253
   R21        2.05147   0.00029   0.00023  -0.00063  -0.00040   2.05107
   R22        1.91457  -0.00052  -0.00050   0.00031  -0.00068   1.91389
   R23        3.04813  -0.00010  -0.00078   0.00154   0.00061   3.04874
   R24        2.28774  -0.00003   0.00001   0.00094   0.00082   2.28856
   R25        4.23716   0.00030   0.00526   0.00741   0.01240   4.24956
   R26        2.48055  -0.00001  -0.00038  -0.00218  -0.00257   2.47799
   R27        1.90856   0.00026   0.00034   0.00125   0.00167   1.91022
   R28        3.86553  -0.00006  -0.00629   0.00859   0.00238   3.86791
   R29        1.81186   0.00004   0.00022  -0.00111  -0.00089   1.81096
   R30        4.31757  -0.00001   0.00152  -0.04871  -0.04719   4.27038
    A1        1.94024   0.00006   0.00119   0.00704   0.00824   1.94848
    A2        1.90299   0.00001  -0.00049   0.00436   0.00384   1.90683
    A3        1.93706  -0.00031   0.00000  -0.02069  -0.02068   1.91639
    A4        1.88231   0.00001  -0.00048  -0.00126  -0.00178   1.88053
    A5        1.89597   0.00013   0.00021   0.00568   0.00593   1.90190
    A6        1.90418   0.00010  -0.00048   0.00542   0.00493   1.90910
    A7        1.92310  -0.00033  -0.00054  -0.00472  -0.00531   1.91779
    A8        1.93819  -0.00008  -0.00066  -0.00875  -0.00943   1.92876
    A9        1.90955   0.00024  -0.00020   0.01076   0.01057   1.92012
   A10        1.86937   0.00043   0.00101  -0.00215  -0.00120   1.86817
   A11        1.89531  -0.00009  -0.00046   0.00630   0.00585   1.90116
   A12        1.92759  -0.00018   0.00087  -0.00149  -0.00060   1.92700
   A13        2.11813   0.00066   0.00038  -0.00421  -0.00386   2.11427
   A14        2.09156  -0.00034  -0.00018   0.00824   0.00803   2.09959
   A15        2.07310  -0.00032  -0.00027  -0.00433  -0.00462   2.06848
   A16        2.03689  -0.00010  -0.00069  -0.01723  -0.01792   2.01897
   A17        1.99004  -0.00017  -0.00035   0.00961   0.00926   1.99931
   A18        1.92117   0.00004   0.00001   0.00245   0.00246   1.92363
   A19        1.91276   0.00015   0.00061   0.00366   0.00426   1.91702
   A20        1.84434  -0.00019  -0.00033  -0.00389  -0.00422   1.84012
   A21        1.90971  -0.00026  -0.00337  -0.00827  -0.01140   1.89831
   A22        2.29904  -0.00029   0.01013  -0.00010   0.01114   2.31017
   A23        1.84147   0.00000  -0.00599  -0.00287  -0.00882   1.83265
   A24        1.88648  -0.00019  -0.00527   0.00523  -0.00048   1.88599
   A25        1.52746   0.00065   0.02648  -0.00067   0.02516   1.55262
   A26        1.98467  -0.00026   0.00763   0.00176   0.00897   1.99364
   A27        1.94743   0.00058   0.00949  -0.00118   0.00855   1.95598
   A28        1.88524   0.00015  -0.02813   0.00999  -0.01780   1.86745
   A29        1.88889   0.00010  -0.00419   0.00555   0.00174   1.89062
   A30        1.90116   0.00030   0.00127  -0.00206  -0.00077   1.90039
   A31        1.97184  -0.00169  -0.01061   0.00509  -0.00554   1.96631
   A32        1.93576   0.00024   0.00591   0.00099   0.00688   1.94265
   A33        1.86549   0.00053  -0.00237  -0.00309  -0.00543   1.86006
   A34        1.90037  -0.00026  -0.00300  -0.00202  -0.00500   1.89537
   A35        1.88688   0.00091   0.00856   0.00073   0.00924   1.89612
   A36        1.16223   0.00040  -0.00074   0.00067  -0.00009   1.16214
   A37        1.97019  -0.00014  -0.00452  -0.00348  -0.00793   1.96226
   A38        2.13581   0.00006  -0.00446   0.00232  -0.00178   2.13404
   A39        2.06640   0.00013   0.00361  -0.00140   0.00201   2.06841
   A40        2.08027  -0.00019   0.00077  -0.00122  -0.00068   2.07959
   A41        1.91000   0.00020  -0.00115   0.00503   0.00346   1.91346
   A42        2.02932  -0.00030  -0.01060  -0.00511  -0.01468   2.01464
   A43        1.76983   0.00026   0.01249   0.00265   0.01459   1.78442
   A44        1.97992  -0.00003   0.00009  -0.00738  -0.00759   1.97233
   A45        1.98406   0.00027   0.00077  -0.00101  -0.00024   1.98382
   A46        1.66767  -0.00057  -0.00822  -0.07781  -0.08494   1.58273
   A47        1.62898   0.00022   0.00133   0.00339   0.01001   1.63899
   A48        1.33800   0.00031   0.00087   0.00625   0.00720   1.34520
   A49        1.87727  -0.00005  -0.01547   0.14771   0.13250   2.00977
   A50        1.61312   0.00016   0.00424   0.00333   0.00959   1.62270
   A51        3.00568  -0.00026  -0.00734  -0.07156  -0.07775   2.92793
   A52        3.20433   0.00033   0.00565  -0.03391  -0.03074   3.17360
    D1       -1.01907   0.00016  -0.00081  -0.02396  -0.02474  -1.04380
    D2       -3.08746  -0.00012  -0.00130  -0.01280  -0.01410  -3.10156
    D3        1.06349   0.00000  -0.00182  -0.01243  -0.01423   1.04926
    D4       -3.09196   0.00010  -0.00062  -0.02943  -0.03004  -3.12201
    D5        1.12283  -0.00018  -0.00112  -0.01826  -0.01941   1.10342
    D6       -1.00941  -0.00006  -0.00164  -0.01790  -0.01954  -1.02895
    D7        1.09327   0.00016   0.00028  -0.02607  -0.02579   1.06748
    D8       -0.97513  -0.00012  -0.00021  -0.01491  -0.01516  -0.99028
    D9       -3.10737   0.00000  -0.00074  -0.01454  -0.01528  -3.12265
   D10       -1.83243   0.00028  -0.00736   0.05959   0.05224  -1.78018
   D11        1.27857   0.00023  -0.00959   0.04780   0.03820   1.31677
   D12        0.27770   0.00026  -0.00785   0.04494   0.03709   0.31479
   D13       -2.89449   0.00022  -0.01009   0.03315   0.02305  -2.87144
   D14        2.35956   0.00023  -0.00651   0.04538   0.03888   2.39844
   D15       -0.81263   0.00019  -0.00874   0.03359   0.02484  -0.78779
   D16       -2.50377  -0.00012   0.00656  -0.06305  -0.05649  -2.56026
   D17       -0.48252  -0.00025   0.00652  -0.06424  -0.05772  -0.54023
   D18        1.67888   0.00005   0.00698  -0.05087  -0.04390   1.63498
   D19       -2.58304  -0.00007   0.00693  -0.05205  -0.04512  -2.62817
   D20       -0.38206   0.00001   0.00646  -0.05635  -0.04988  -0.43194
   D21        1.63920  -0.00012   0.00642  -0.05753  -0.05111   1.58809
   D22       -0.04557   0.00054  -0.00153   0.01853   0.01704  -0.02853
   D23        3.12630   0.00058   0.00068   0.02998   0.03062  -3.12626
   D24        0.07461   0.00000  -0.00490   0.01466   0.00976   0.08437
   D25       -3.09679  -0.00002  -0.00707   0.00316  -0.00391  -3.10070
   D26        1.65542  -0.00004   0.03139  -0.39303  -0.36190   1.29353
   D27       -2.74252  -0.00012   0.01521  -0.25081  -0.23535  -2.97786
   D28       -1.10750  -0.00001  -0.04665   0.00394  -0.04268  -1.15018
   D29        0.96272  -0.00019  -0.05523   0.00186  -0.05337   0.90936
   D30        3.08442  -0.00004  -0.04742   0.00714  -0.04024   3.04417
   D31        1.22628  -0.00011  -0.02381   0.00125  -0.02239   1.20388
   D32       -2.98669  -0.00029  -0.03239  -0.00084  -0.03308  -3.01977
   D33       -0.86499  -0.00013  -0.02458   0.00444  -0.01996  -0.88495
   D34        3.12183   0.00032  -0.04154   0.01208  -0.02941   3.09242
   D35       -1.09113   0.00014  -0.05012   0.01000  -0.04009  -1.13123
   D36        1.03056   0.00030  -0.04232   0.01528  -0.02697   1.00359
   D37        0.97933  -0.00007  -0.04950   0.00431  -0.04543   0.93390
   D38        3.04955  -0.00025  -0.05808   0.00222  -0.05611   2.99344
   D39       -1.11194  -0.00009  -0.05027   0.00751  -0.04299  -1.15493
   D40       -0.02247  -0.00006   0.08397  -0.02011   0.06328   0.04081
   D41       -2.01266  -0.00022   0.05787  -0.00798   0.05048  -1.96218
   D42        2.27817  -0.00018   0.04489  -0.01059   0.03461   2.31278
   D43        1.83542  -0.00012  -0.08814  -0.01425  -0.10279   1.73264
   D44       -1.26557  -0.00020  -0.08596  -0.00526  -0.09149  -1.35705
   D45       -2.35484  -0.00059  -0.09199  -0.02535  -0.11762  -2.47246
   D46        0.82735  -0.00068  -0.08982  -0.01636  -0.10632   0.72103
   D47       -0.69081   0.00014  -0.07257  -0.02078  -0.09388  -0.78469
   D48        2.49138   0.00005  -0.07040  -0.01178  -0.08258   2.40880
   D49       -0.18050   0.00006  -0.07735  -0.02143  -0.09866  -0.27917
   D50        3.00169  -0.00003  -0.07518  -0.01244  -0.08736   2.91433
   D51        0.63494  -0.00019   0.06529  -0.01900   0.04633   0.68127
   D52       -1.63634  -0.00008   0.07524  -0.00879   0.06644  -1.56991
   D53       -1.46557  -0.00009   0.06717  -0.01146   0.05555  -1.41002
   D54        2.54633   0.00002   0.07712  -0.00124   0.07565   2.62198
   D55        2.62127  -0.00024   0.05374  -0.01692   0.03668   2.65795
   D56        0.34998  -0.00012   0.06369  -0.00670   0.05678   0.40677
   D57       -0.05658  -0.00001   0.05102   0.03418   0.08483   0.02825
   D58        3.04410   0.00008   0.04890   0.02511   0.07352   3.11762
   D59       -2.88340   0.00034  -0.00285  -0.06150  -0.06667  -2.95007
   D60        0.19545   0.00001  -0.00850  -0.02759  -0.03593   0.15952
   D61        1.73682   0.00029   0.00006  -0.05839  -0.05547   1.68135
   D62       -0.00045  -0.00044  -0.03518  -0.01850  -0.05374  -0.05418
   D63       -3.10276  -0.00053  -0.03294  -0.00988  -0.04277   3.13766
   D64       -0.29854   0.00010  -0.03332   0.01701  -0.01638  -0.31492
   D65       -2.17434   0.00020  -0.01642  -0.13388  -0.15003  -2.32438
   D66        1.77656  -0.00013  -0.02849   0.02282  -0.00554   1.77102
   D67       -0.09924  -0.00003  -0.01158  -0.12807  -0.13919  -0.23843
   D68       -2.53612   0.00011  -0.02205   0.02164  -0.00072  -2.53684
   D69        1.87126   0.00021  -0.00514  -0.12926  -0.13437   1.73689
         Item               Value     Threshold  Converged?
 Maximum Force            0.001686     0.000450     NO 
 RMS     Force            0.000297     0.000300     YES
 Maximum Displacement     1.087305     0.001800     NO 
 RMS     Displacement     0.289538     0.001200     NO 
 Predicted change in Energy=-1.216051D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 14:33:01 2021, MaxMem=  4294967296 cpu:        67.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.939539    2.219174    0.997346
      2          6           0       -4.013960    1.150388    1.190046
      3          1           0       -1.955540    1.849210    1.262326
      4          1           0       -3.158279    3.066162    1.639159
      5          1           0       -2.926908    2.545033   -0.036699
      6          6           0       -3.707244   -0.050675    0.320653
      7          8           0       -4.302232   -0.239322   -0.726522
      8          8           0       -2.761636   -0.880283    0.656428
      9          1           0       -2.355516   -0.699030    1.507008
     10          7           0       -5.330049    1.660750    0.771932
     11          1           0       -4.042592    0.835298    2.228541
     12          1           0       -6.059263    1.260353    1.347607
     13          1           0       -5.377906    2.655877    0.931643
     14          1           0       -6.173117    4.460100   -0.658084
     15          6           0       -6.102978    4.033691   -1.657477
     16          1           0       -7.745258    5.138977   -2.470256
     17          1           0       -6.248095    6.020969   -2.562259
     18          6           0       -6.682770    5.030249   -2.658497
     19          1           0       -7.146281    2.537794   -2.599327
     20          8           0       -4.157137    2.628194   -1.707333
     21          6           0       -4.620527    3.737035   -1.856955
     22          7           0       -6.834503    2.757687   -1.661147
     23          1           0       -7.675050    2.846478   -1.106701
     24          8           0       -3.816227    4.732018   -2.144359
     25          1           0       -6.545312    4.688805   -3.679559
     26          1           0       -4.265573    5.571981   -2.248902
     27         29           0       -5.725718    1.107505   -1.174400
     28         17           0       -6.530740   -0.091508   -2.912490
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527684   0.000000
     3  H    1.084131   2.175010   0.000000
     4  H    1.084970   2.145713   1.752015   0.000000
     5  H    1.084247   2.152120   1.764990   1.770200   0.000000
     6  C    2.489879   1.514091   2.750414   3.428482   2.733921
     7  O    3.297401   2.384875   3.718124   4.222712   3.181195
     8  O    3.123221   2.444727   2.909818   4.086260   3.498647
     9  H    3.019396   2.504246   2.591019   3.852085   3.637782
    10  N    2.465195   1.472202   3.415159   2.728342   2.685317
    11  H    2.155848   1.085621   2.513439   2.471059   3.049468
    12  H    3.282484   2.054309   4.146633   3.429527   3.657644
    13  H    2.478036   2.047833   3.531664   2.365514   2.637681
    14  H    4.268281   4.362538   5.319085   4.038519   3.819879
    15  C    4.510865   4.559147   5.522540   4.524950   3.863994
    16  H    6.606394   6.574894   7.633843   6.498017   5.988927
    17  H    6.170168   6.541690   7.103312   5.994143   5.430550
    18  C    5.939622   6.081707   6.916543   5.894873   5.211202
    19  H    5.543848   5.108393   6.506174   5.843637   4.936621
    20  O    2.994182   3.255644   3.777925   3.519736   2.076391
    21  C    3.643715   4.042634   4.516188   3.848513   2.757272
    22  N    4.746401   4.320669   5.759887   4.949929   4.237140
    23  H    5.219730   4.642773   6.270535   5.290484   4.876538
    24  O    4.117436   4.897492   4.835104   4.186046   3.164810
    25  H    6.401103   6.530023   7.317891   6.511046   5.564085
    26  H    4.851577   5.607152   5.614623   4.756285   3.980990
    27  Cu   3.703388   2.919343   4.549945   4.283012   3.345772
    28  Cl   5.789887   4.970643   6.490603   6.485513   5.311226
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219088   0.000000
     8  O    1.301986   2.167215   0.000000
     9  H    1.911797   2.998282   0.959830   0.000000
    10  N    2.401276   2.629077   3.614822   3.867395   0.000000
    11  H    2.130127   3.155094   2.656239   2.391861   2.112019
    12  H    2.881914   3.104545   3.991792   4.193130   1.011668
    13  H    3.238803   3.505533   4.407385   4.552064   1.008997
    14  H    5.233120   5.058602   6.471926   6.773353   3.254546
    15  C    5.131724   4.729482   6.376980   6.815870   3.482858
    16  H    7.143334   6.619753   8.416896   8.885396   5.333205
    17  H    7.185539   6.807903   8.375119   8.767524   5.565173
    18  C    6.598855   6.096545   7.829330   8.300675   4.995120
    19  H    5.201292   4.394130   6.442694   7.091575   3.928523
    20  O    3.389907   3.034087   4.454683   4.964700   2.908337
    21  C    4.463498   4.146155   5.576038   6.010424   3.424242
    22  N    4.646954   4.033358   5.932473   6.484399   3.063744
    23  H    5.116084   4.587220   6.413969   6.906485   3.230207
    24  O    5.381665   5.192367   6.360385   6.705403   4.497677
    25  H    6.820484   6.167517   8.008229   8.572260   5.519217
    26  H    6.207141   6.007514   7.234257   7.555180   5.055321
    27  Cu   2.766009   2.010186   4.011112   4.670308   2.061758
    28  Cl   4.292670   3.125148   5.250284   6.110118   4.252885
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.241357   0.000000
    13  H    2.603750   1.607719   0.000000
    14  H    5.100091   3.778113   2.532748   0.000000
    15  C    5.438386   4.089480   3.021199   1.088820   0.000000
    16  H    7.369537   5.697576   4.831465   2.493285   2.139942
    17  H    7.396431   6.163292   4.928328   2.463294   2.188370
    18  C    6.960696   5.536221   4.497713   2.141605   1.526869
    19  H    5.986626   4.288560   3.950803   2.900127   2.052626
    20  O    4.326511   3.849900   2.907789   2.919071   2.400876
    21  C    5.044340   4.298039   3.085256   2.090610   1.524945
    22  N    5.159459   3.449001   2.975668   2.083693   1.470826
    23  H    5.325733   3.339189   3.077018   2.249630   2.045542
    24  O    5.861563   5.410868   4.026287   2.799622   2.440070
    25  H    7.484569   6.104337   5.172892   3.052892   2.171094
    26  H    6.521762   5.894263   4.456098   2.721342   2.468233
    27  Cu   3.806182   2.548556   2.637015   3.421496   2.989691
    28  Cl   5.786195   4.494246   4.863590   5.091893   4.333048
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740078   0.000000
    18  C    1.084498   1.086154   0.000000
    19  H    2.672375   3.597308   2.535878   0.000000
    20  O    4.445300   4.076018   3.612950   3.120706   0.000000
    21  C    3.479299   2.891848   2.562756   2.892875   1.211052
    22  N    2.674822   3.435824   2.486416   1.012788   2.680893
    23  H    2.668289   3.772565   2.856842   1.613324   3.575488
    24  O    3.963472   2.783885   2.927516   4.013835   2.175612
    25  H    1.762084   1.763905   1.085378   2.480910   3.720104
    26  H    3.513502   2.056739   2.510793   4.198520   2.995152
    27  Cu   4.691540   5.132364   4.301908   2.468631   2.248768
    28  Cl   5.387819   6.129023   5.130304   2.718490   3.805676
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.428817   0.000000
    23  H    3.268957   1.010848   0.000000
    24  O    1.311293   3.638882   4.418428   0.000000
    25  H    2.816478   2.808351   3.360071   3.131551   0.000000
    26  H    1.909618   3.855529   4.511931   0.958321   2.832665
    27  Cu   2.932875   2.046809   2.613140   4.209996   4.446714
    28  Cl   4.406905   3.126666   3.633466   5.587934   4.841487
                   26         27         28
    26  H    0.000000
    27  Cu   4.818518   0.000000
    28  Cl   6.135669   2.259789   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.21D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.645601    2.513732   -0.051486
      2          6           0       -2.079331    1.260624   -0.810049
      3          1           0       -2.476771    2.971281    0.473058
      4          1           0       -1.257856    3.242122   -0.755945
      5          1           0       -0.872977    2.259979    0.665628
      6          6           0       -2.648823    0.244485    0.157221
      7          8           0       -1.991496   -0.714695    0.523379
      8          8           0       -3.840906    0.407464    0.654758
      9          1           0       -4.321163    1.159620    0.301362
     10          7           0       -0.923078    0.629558   -1.467479
     11          1           0       -2.839462    1.514129   -1.542516
     12          1           0       -1.207528    0.199714   -2.337993
     13          1           0       -0.248269    1.334458   -1.724040
     14          1           0        2.252467    1.327425   -1.322691
     15          6           0        2.425241    0.625083   -0.508815
     16          1           0        4.366149    0.013727   -1.170986
     17          1           0        4.428979    1.438886   -0.174569
     18          6           0        3.930244    0.481557   -0.295053
     19          1           0        2.250539   -1.416216   -0.382924
     20          8           0        0.580111    0.818518    1.015089
     21          6           0        1.676866    1.210923    0.683738
     22          7           0        1.793680   -0.653685   -0.868275
     23          1           0        1.930150   -0.834830   -1.853352
     24          8           0        2.220235    2.212086    1.333287
     25          1           0        4.148508   -0.134770    0.571289
     26          1           0        3.088400    2.455400    1.008529
     27         29           0       -0.154278   -0.868551   -0.277748
     28         17           0        0.202562   -2.939968    0.552041
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6538329      0.4322380      0.3079436
 Leave Link  202 at Thu Jul 15 14:33:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1596.8808032979 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2092
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.95D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    282.282 Ang**2
 GePol: Cavity volume                                =    299.273 Ang**3
 Leave Link  301 at Thu Jul 15 14:33:02 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.92D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 14:33:03 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 14:33:03 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999389    0.016772    0.023320    0.019911 Ang=   4.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04767250103    
 Leave Link  401 at Thu Jul 15 14:33:31 2021, MaxMem=  4294967296 cpu:       373.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13129392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2063.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.18D-15 for   1744   1130.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2063.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.94D-11 for   2080   1504.
 E= -2747.43097854078    
 DIIS: error= 5.69D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.43097854078     IErMin= 1 ErrMin= 5.69D-02
 ErrMax= 5.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D+00 BMatP= 3.83D+00
 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.23D-02 MaxDP=7.18D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.98D-02    CP:  1.23D+00
 E= -2745.01603923494     Delta-E=        2.414939305835 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.53D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.43097854078     IErMin= 1 ErrMin= 5.69D-02
 ErrMax= 6.53D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D+01 BMatP= 3.83D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.839D+00 0.161D+00
 Coeff:      0.839D+00 0.161D+00
 Gap=     0.049 Goal=   None    Shift=    0.000
 Gap=     0.627 Goal=   None    Shift=    0.000
 RMSDP=1.18D-01 MaxDP=1.53D+01 DE= 2.41D+00 OVMax= 6.74D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.75D-02    CP:  1.49D+00 -3.57D-01
 E= -2747.32254677237     Delta-E=       -2.306507537432 Rises=F Damp=F
 DIIS: error= 2.70D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.43097854078     IErMin= 3 ErrMin= 2.70D-02
 ErrMax= 2.70D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D+00 BMatP= 3.83D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-01 0.221D+00 0.684D+00
 Coeff:      0.958D-01 0.221D+00 0.684D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.01D-02 MaxDP=4.53D+00 DE=-2.31D+00 OVMax= 8.83D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.62D-03    CP:  1.09D+00 -4.76D-02  3.81D-01
 E= -2747.56671158532     Delta-E=       -0.244164812947 Rises=F Damp=F
 DIIS: error= 4.68D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56671158532     IErMin= 4 ErrMin= 4.68D-03
 ErrMax= 4.68D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-02 BMatP= 2.45D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-02 0.262D-01 0.176D-01 0.953D+00
 Coeff:      0.338D-02 0.262D-01 0.176D-01 0.953D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=9.85D-03 MaxDP=1.04D+00 DE=-2.44D-01 OVMax= 5.20D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.48D-03    CP:  9.86D-01  2.01D-02  2.34D-01  1.09D+00
 E= -2747.57671198200     Delta-E=       -0.010000396679 Rises=F Damp=F
 DIIS: error= 1.16D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57671198200     IErMin= 5 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.75D-03 BMatP= 3.20D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-03-0.106D-02-0.409D-02 0.336D+00 0.669D+00
 Coeff:     -0.538D-03-0.106D-02-0.409D-02 0.336D+00 0.669D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.73D-03 MaxDP=2.96D-01 DE=-1.00D-02 OVMax= 1.51D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.97D-04    CP:  1.02D+00  5.56D-03  2.64D-01  1.09D+00  8.54D-01
 E= -2747.57907443995     Delta-E=       -0.002362457952 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57907443995     IErMin= 6 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-03 BMatP= 9.75D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-03-0.269D-02 0.216D-01-0.840D-02 0.158D+00 0.832D+00
 Coeff:     -0.257D-03-0.269D-02 0.216D-01-0.840D-02 0.158D+00 0.832D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.31D-03 MaxDP=2.94D-01 DE=-2.36D-03 OVMax= 8.34D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.20D-04    CP:  1.04D+00 -1.61D-02  2.98D-01  1.05D+00  8.01D-01
                    CP:  1.25D+00
 E= -2747.57970988311     Delta-E=       -0.000635443160 Rises=F Damp=F
 DIIS: error= 3.83D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57970988311     IErMin= 7 ErrMin= 3.83D-04
 ErrMax= 3.83D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-04 BMatP= 3.01D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-04-0.151D-02 0.143D-01-0.753D-01-0.990D-01 0.259D+00
 Coeff-Com:  0.903D+00
 Coeff:     -0.302D-04-0.151D-02 0.143D-01-0.753D-01-0.990D-01 0.259D+00
 Coeff:      0.903D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.76D-01 DE=-6.35D-04 OVMax= 6.98D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.06D-04    CP:  1.05D+00 -2.72D-02  3.18D-01  1.02D+00  7.68D-01
                    CP:  1.38D+00  1.57D+00
 E= -2747.57991527607     Delta-E=       -0.000205392966 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57991527607     IErMin= 8 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.33D-05 BMatP= 5.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04-0.109D-03-0.143D-04-0.955D-02-0.525D-01-0.150D+00
 Coeff-Com:  0.339D+00 0.873D+00
 Coeff:      0.400D-04-0.109D-03-0.143D-04-0.955D-02-0.525D-01-0.150D+00
 Coeff:      0.339D+00 0.873D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.41D-04 MaxDP=5.34D-02 DE=-2.05D-04 OVMax= 3.44D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-04    CP:  1.05D+00 -2.97D-02  3.23D-01  1.00D+00  7.55D-01
                    CP:  1.36D+00  1.83D+00  1.68D+00
 E= -2747.57996557947     Delta-E=       -0.000050303392 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57996557947     IErMin= 9 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-05 BMatP= 9.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04 0.104D-03-0.907D-03 0.439D-02-0.737D-02-0.891D-01
 Coeff-Com:  0.269D-01 0.336D+00 0.730D+00
 Coeff:      0.226D-04 0.104D-03-0.907D-03 0.439D-02-0.737D-02-0.891D-01
 Coeff:      0.269D-01 0.336D+00 0.730D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=2.50D-02 DE=-5.03D-05 OVMax= 1.71D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.48D-05    CP:  1.05D+00 -3.09D-02  3.25D-01  9.96D-01  7.45D-01
                    CP:  1.35D+00  1.91D+00  2.00D+00  1.37D+00
 E= -2747.57997893276     Delta-E=       -0.000013353290 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57997893276     IErMin=10 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.67D-06 BMatP= 2.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-05 0.212D-04 0.896D-04 0.293D-02 0.137D-01 0.207D-01
 Coeff-Com: -0.102D+00-0.179D+00 0.206D+00 0.104D+01
 Coeff:     -0.870D-05 0.212D-04 0.896D-04 0.293D-02 0.137D-01 0.207D-01
 Coeff:     -0.102D+00-0.179D+00 0.206D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.10D-02 DE=-1.34D-05 OVMax= 2.34D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  1.05D+00 -3.18D-02  3.28D-01  9.91D-01  7.38D-01
                    CP:  1.32D+00  1.98D+00  2.27D+00  1.67D+00  1.75D+00
 E= -2747.57999170200     Delta-E=       -0.000012769239 Rises=F Damp=F
 DIIS: error= 8.62D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57999170200     IErMin=11 ErrMin= 8.62D-05
 ErrMax= 8.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-06 BMatP= 7.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04-0.308D-04 0.275D-03-0.169D-02 0.299D-02 0.363D-01
 Coeff-Com: -0.143D-01-0.138D+00-0.266D+00 0.666D-01 0.131D+01
 Coeff:     -0.108D-04-0.308D-04 0.275D-03-0.169D-02 0.299D-02 0.363D-01
 Coeff:     -0.143D-01-0.138D+00-0.266D+00 0.666D-01 0.131D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.13D-05 MaxDP=8.00D-03 DE=-1.28D-05 OVMax= 2.74D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  1.05D+00 -3.22D-02  3.29D-01  9.88D-01  7.35D-01
                    CP:  1.31D+00  2.00D+00  2.35D+00  1.81D+00  2.27D+00
                    CP:  1.61D+00
 E= -2747.58000357230     Delta-E=       -0.000011870299 Rises=F Damp=F
 DIIS: error= 7.06D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58000357230     IErMin=12 ErrMin= 7.06D-05
 ErrMax= 7.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-06 BMatP= 4.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-05 0.165D-04-0.327D-03-0.309D-02-0.146D-01-0.149D-01
 Coeff-Com:  0.105D+00 0.166D+00-0.207D+00-0.104D+01-0.444D-01 0.206D+01
 Coeff:      0.303D-05 0.165D-04-0.327D-03-0.309D-02-0.146D-01-0.149D-01
 Coeff:      0.105D+00 0.166D+00-0.207D+00-0.104D+01-0.444D-01 0.206D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=1.71D-02 DE=-1.19D-05 OVMax= 5.07D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  1.05D+00 -3.31D-02  3.30D-01  9.88D-01  7.30D-01
                    CP:  1.32D+00  1.99D+00  2.23D+00  1.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58001864110     Delta-E=       -0.000015068806 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58001864110     IErMin=13 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-06 BMatP= 2.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-05 0.108D-04-0.497D-03-0.627D-03-0.872D-02-0.249D-01
 Coeff-Com:  0.599D-01 0.154D+00 0.450D-01-0.534D+00-0.726D+00 0.934D+00
 Coeff-Com:  0.110D+01
 Coeff:      0.251D-05 0.108D-04-0.497D-03-0.627D-03-0.872D-02-0.249D-01
 Coeff:      0.599D-01 0.154D+00 0.450D-01-0.534D+00-0.726D+00 0.934D+00
 Coeff:      0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.92D-05 MaxDP=1.40D-02 DE=-1.51D-05 OVMax= 3.41D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.00D-05    CP:  1.05D+00 -3.36D-02  3.31D-01  9.90D-01  7.29D-01
                    CP:  1.34D+00  1.98D+00  2.06D+00  1.56D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00
 E= -2747.58002350335     Delta-E=       -0.000004862252 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58002350335     IErMin=14 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-05 0.161D-05-0.646D-04 0.576D-03 0.172D-02-0.249D-02
 Coeff-Com: -0.148D-01-0.513D-02 0.827D-01 0.157D+00-0.263D+00-0.340D+00
 Coeff-Com:  0.466D+00 0.918D+00
 Coeff:      0.347D-05 0.161D-05-0.646D-04 0.576D-03 0.172D-02-0.249D-02
 Coeff:     -0.148D-01-0.513D-02 0.827D-01 0.157D+00-0.263D+00-0.340D+00
 Coeff:      0.466D+00 0.918D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=6.46D-03 DE=-4.86D-06 OVMax= 1.26D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.38D-06    CP:  1.06D+00 -3.38D-02  3.31D-01  9.91D-01  7.30D-01
                    CP:  1.35D+00  1.97D+00  1.96D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -2747.58002420519     Delta-E=       -0.000000701841 Rises=F Damp=F
 DIIS: error= 6.15D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58002420519     IErMin=15 ErrMin= 6.15D-06
 ErrMax= 6.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.29D-08 BMatP= 3.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.449D-07-0.382D-05 0.109D-03 0.395D-03 0.272D-02 0.445D-02
 Coeff-Com: -0.202D-01-0.381D-01 0.232D-01 0.197D+00 0.731D-01-0.383D+00
 Coeff-Com: -0.845D-01 0.402D+00 0.823D+00
 Coeff:     -0.449D-07-0.382D-05 0.109D-03 0.395D-03 0.272D-02 0.445D-02
 Coeff:     -0.202D-01-0.381D-01 0.232D-01 0.197D+00 0.731D-01-0.383D+00
 Coeff:     -0.845D-01 0.402D+00 0.823D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=2.47D-03 DE=-7.02D-07 OVMax= 3.98D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.68D-06    CP:  1.06D+00 -3.39D-02  3.31D-01  9.92D-01  7.30D-01
                    CP:  1.35D+00  1.97D+00  1.93D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.56D+00  1.59D+00
 E= -2747.58002431042     Delta-E=       -0.000000105229 Rises=F Damp=F
 DIIS: error= 4.54D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58002431042     IErMin=16 ErrMin= 4.54D-06
 ErrMax= 4.54D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-08 BMatP= 8.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.624D-06-0.104D-05 0.534D-04-0.878D-04 0.435D-04 0.105D-02
 Coeff-Com: -0.329D-03-0.492D-02-0.125D-01-0.115D-02 0.559D-01 0.171D-01
 Coeff-Com: -0.948D-01-0.131D+00 0.821D-01 0.109D+01
 Coeff:     -0.624D-06-0.104D-05 0.534D-04-0.878D-04 0.435D-04 0.105D-02
 Coeff:     -0.329D-03-0.492D-02-0.125D-01-0.115D-02 0.559D-01 0.171D-01
 Coeff:     -0.948D-01-0.131D+00 0.821D-01 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.14D-06 MaxDP=1.22D-03 DE=-1.05D-07 OVMax= 1.43D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  1.06D+00 -3.40D-02  3.31D-01  9.92D-01  7.30D-01
                    CP:  1.35D+00  1.97D+00  1.92D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.75D+00
                    CP:  1.40D+00
 E= -2747.58002434596     Delta-E=       -0.000000035541 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58002434596     IErMin=17 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-08 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-06 0.540D-06-0.308D-04-0.927D-04-0.705D-03-0.109D-02
 Coeff-Com:  0.551D-02 0.102D-01-0.735D-02-0.530D-01-0.155D-01 0.105D+00
 Coeff-Com:  0.133D-01-0.121D+00-0.220D+00 0.127D+00 0.116D+01
 Coeff:     -0.215D-06 0.540D-06-0.308D-04-0.927D-04-0.705D-03-0.109D-02
 Coeff:      0.551D-02 0.102D-01-0.735D-02-0.530D-01-0.155D-01 0.105D+00
 Coeff:      0.133D-01-0.121D+00-0.220D+00 0.127D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=3.39D-04 DE=-3.55D-08 OVMax= 1.05D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.11D-07    CP:  1.06D+00 -3.40D-02  3.31D-01  9.92D-01  7.30D-01
                    CP:  1.35D+00  1.97D+00  1.93D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.62D+00  1.84D+00
                    CP:  1.55D+00  1.86D+00
 E= -2747.58002437191     Delta-E=       -0.000000025945 Rises=F Damp=F
 DIIS: error= 3.03D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58002437191     IErMin=18 ErrMin= 3.03D-06
 ErrMax= 3.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.47D-09 BMatP= 1.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-06 0.209D-05-0.502D-04 0.360D-04-0.219D-03-0.967D-03
 Coeff-Com:  0.187D-02 0.640D-02 0.618D-02-0.147D-01-0.419D-01 0.186D-01
 Coeff-Com:  0.684D-01 0.547D-01-0.123D+00-0.738D+00 0.293D+00 0.147D+01
 Coeff:      0.406D-06 0.209D-05-0.502D-04 0.360D-04-0.219D-03-0.967D-03
 Coeff:      0.187D-02 0.640D-02 0.618D-02-0.147D-01-0.419D-01 0.186D-01
 Coeff:      0.684D-01 0.547D-01-0.123D+00-0.738D+00 0.293D+00 0.147D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=4.62D-04 DE=-2.59D-08 OVMax= 1.44D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  1.06D+00 -3.40D-02  3.31D-01  9.92D-01  7.30D-01
                    CP:  1.35D+00  1.97D+00  1.93D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.65D+00  1.91D+00
                    CP:  1.75D+00  3.00D+00  2.38D+00
 E= -2747.58002440084     Delta-E=       -0.000000028926 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58002440084     IErMin=19 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-09 BMatP= 7.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-06-0.163D-05 0.307D-04 0.509D-04 0.594D-03 0.964D-03
 Coeff-Com: -0.483D-02-0.945D-02 0.416D-02 0.447D-01 0.224D-01-0.867D-01
 Coeff-Com: -0.249D-01 0.817D-01 0.208D+00 0.483D-01-0.103D+01-0.206D+00
 Coeff-Com:  0.195D+01
 Coeff:      0.194D-06-0.163D-05 0.307D-04 0.509D-04 0.594D-03 0.964D-03
 Coeff:     -0.483D-02-0.945D-02 0.416D-02 0.447D-01 0.224D-01-0.867D-01
 Coeff:     -0.249D-01 0.817D-01 0.208D+00 0.483D-01-0.103D+01-0.206D+00
 Coeff:      0.195D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=7.82D-04 DE=-2.89D-08 OVMax= 1.77D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  1.06D+00 -3.40D-02  3.31D-01  9.92D-01  7.30D-01
                    CP:  1.35D+00  1.96D+00  1.93D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  1.96D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58002442232     Delta-E=       -0.000000021486 Rises=F Damp=F
 DIIS: error= 8.93D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58002442232     IErMin=20 ErrMin= 8.93D-07
 ErrMax= 8.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-09 BMatP= 3.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-07-0.925D-06 0.244D-04-0.225D-04 0.431D-04 0.322D-03
 Coeff-Com: -0.520D-03-0.209D-02-0.252D-02 0.404D-02 0.138D-01-0.211D-02
 Coeff-Com: -0.239D-01-0.299D-01 0.347D-01 0.324D+00-0.816D-01-0.644D+00
 Coeff-Com: -0.474D-01 0.146D+01
 Coeff:     -0.893D-07-0.925D-06 0.244D-04-0.225D-04 0.431D-04 0.322D-03
 Coeff:     -0.520D-03-0.209D-02-0.252D-02 0.404D-02 0.138D-01-0.211D-02
 Coeff:     -0.239D-01-0.299D-01 0.347D-01 0.324D+00-0.816D-01-0.644D+00
 Coeff:     -0.474D-01 0.146D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=2.93D-04 DE=-2.15D-08 OVMax= 1.01D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58002442743     Delta-E=       -0.000000005109 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58002442743     IErMin=20 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-06-0.159D-05-0.112D-04-0.112D-03-0.140D-03 0.967D-03
 Coeff-Com:  0.173D-02-0.136D-02-0.875D-02-0.264D-02 0.185D-01 0.146D-02
 Coeff-Com: -0.258D-01-0.400D-01 0.549D-01 0.238D+00-0.897D-01-0.483D+00
 Coeff-Com:  0.258D+00 0.108D+01
 Coeff:     -0.114D-06-0.159D-05-0.112D-04-0.112D-03-0.140D-03 0.967D-03
 Coeff:      0.173D-02-0.136D-02-0.875D-02-0.264D-02 0.185D-01 0.146D-02
 Coeff:     -0.258D-01-0.400D-01 0.549D-01 0.238D+00-0.897D-01-0.483D+00
 Coeff:      0.258D+00 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.67D-07 MaxDP=1.92D-04 DE=-5.11D-09 OVMax= 3.31D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.46D-07    CP:  1.00D+00
 E= -2747.58002442811     Delta-E=       -0.000000000683 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58002442811     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.66D-11 BMatP= 2.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-07-0.392D-05 0.301D-04 0.124D-03-0.186D-03-0.489D-03
 Coeff-Com:  0.147D-03 0.221D-02 0.111D-02-0.513D-02-0.304D-04 0.756D-02
 Coeff-Com:  0.606D-02-0.438D-01-0.221D-01 0.106D+00 0.526D-01-0.319D+00
 Coeff-Com: -0.155D-01 0.123D+01
 Coeff:     -0.215D-07-0.392D-05 0.301D-04 0.124D-03-0.186D-03-0.489D-03
 Coeff:      0.147D-03 0.221D-02 0.111D-02-0.513D-02-0.304D-04 0.756D-02
 Coeff:      0.606D-02-0.438D-01-0.221D-01 0.106D+00 0.526D-01-0.319D+00
 Coeff:     -0.155D-01 0.123D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=9.44D-05 DE=-6.83D-10 OVMax= 1.06D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  1.40D+00
 E= -2747.58002442830     Delta-E=       -0.000000000188 Rises=F Damp=F
 DIIS: error= 5.47D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58002442830     IErMin=20 ErrMin= 5.47D-08
 ErrMax= 5.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-11 BMatP= 5.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-06 0.233D-04 0.548D-04-0.220D-03-0.457D-03 0.233D-03
 Coeff-Com:  0.198D-02 0.593D-03-0.400D-02-0.364D-03 0.682D-02 0.772D-02
 Coeff-Com: -0.183D-01-0.586D-01 0.403D-01 0.122D+00-0.106D+00-0.290D+00
 Coeff-Com:  0.141D+00 0.116D+01
 Coeff:     -0.335D-06 0.233D-04 0.548D-04-0.220D-03-0.457D-03 0.233D-03
 Coeff:      0.198D-02 0.593D-03-0.400D-02-0.364D-03 0.682D-02 0.772D-02
 Coeff:     -0.183D-01-0.586D-01 0.403D-01 0.122D+00-0.106D+00-0.290D+00
 Coeff:      0.141D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.90D-05 DE=-1.88D-10 OVMax= 4.16D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.60D-08    CP:  1.00D+00  1.47D+00  1.12D+00
 E= -2747.58002442826     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58002442830     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-06-0.918D-05-0.277D-04-0.439D-04 0.368D-04 0.151D-03
 Coeff-Com: -0.446D-04-0.136D-03-0.145D-03 0.611D-03 0.844D-03 0.363D-02
 Coeff-Com: -0.135D-01-0.824D-02 0.264D-01 0.278D-01-0.869D-01-0.180D+00
 Coeff-Com:  0.361D+00 0.868D+00
 Coeff:     -0.701D-06-0.918D-05-0.277D-04-0.439D-04 0.368D-04 0.151D-03
 Coeff:     -0.446D-04-0.136D-03-0.145D-03 0.611D-03 0.844D-03 0.363D-02
 Coeff:     -0.135D-01-0.824D-02 0.264D-01 0.278D-01-0.869D-01-0.180D+00
 Coeff:      0.361D+00 0.868D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=8.91D-06 DE= 4.55D-11 OVMax= 1.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  1.00D+00  1.47D+00  9.75D-01  1.29D+00
 E= -2747.58002442813     Delta-E=        0.000000000125 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58002442830     IErMin=20 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.31D-13 BMatP= 3.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.476D-05 0.320D-05 0.175D-04 0.111D-04-0.728D-04-0.943D-04
 Coeff-Com:  0.193D-03 0.137D-03-0.416D-03-0.674D-03 0.152D-02 0.460D-02
 Coeff-Com: -0.476D-02-0.102D-01 0.174D-01 0.236D-01-0.585D-01-0.119D+00
 Coeff-Com:  0.241D+00 0.905D+00
 Coeff:     -0.476D-05 0.320D-05 0.175D-04 0.111D-04-0.728D-04-0.943D-04
 Coeff:      0.193D-03 0.137D-03-0.416D-03-0.674D-03 0.152D-02 0.460D-02
 Coeff:     -0.476D-02-0.102D-01 0.174D-01 0.236D-01-0.585D-01-0.119D+00
 Coeff:      0.241D+00 0.905D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=7.23D-06 DE= 1.25D-10 OVMax= 4.26D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.51D-09    CP:  1.00D+00  1.46D+00  8.61D-01  1.35D+00  1.71D+00
 E= -2747.58002442828     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58002442830     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-13 BMatP= 7.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04 0.231D-04-0.127D-04-0.912D-04 0.718D-06 0.155D-03
 Coeff-Com:  0.806D-05-0.427D-03-0.411D-03 0.780D-03 0.452D-02-0.126D-02
 Coeff-Com: -0.101D-01 0.267D-02 0.264D-01 0.177D-01-0.108D+00-0.125D+00
 Coeff-Com:  0.193D+00 0.100D+01
 Coeff:      0.131D-04 0.231D-04-0.127D-04-0.912D-04 0.718D-06 0.155D-03
 Coeff:      0.806D-05-0.427D-03-0.411D-03 0.780D-03 0.452D-02-0.126D-02
 Coeff:     -0.101D-01 0.267D-02 0.264D-01 0.177D-01-0.108D+00-0.125D+00
 Coeff:      0.193D+00 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=2.75D-06 DE=-1.46D-10 OVMax= 3.87D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.46D+00  8.19D-01  1.43D+00  1.77D+00
                    CP:  1.28D+00
 E= -2747.58002442833     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58002442833     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-13 BMatP= 2.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-06 0.179D-05 0.171D-04 0.194D-04-0.474D-04-0.390D-04
 Coeff-Com:  0.525D-04 0.171D-03-0.201D-04-0.950D-03 0.727D-03 0.141D-02
 Coeff-Com: -0.301D-02-0.288D-02 0.148D-01 0.152D-01-0.696D-01-0.197D+00
 Coeff-Com:  0.102D+00 0.114D+01
 Coeff:     -0.153D-06 0.179D-05 0.171D-04 0.194D-04-0.474D-04-0.390D-04
 Coeff:      0.525D-04 0.171D-03-0.201D-04-0.950D-03 0.727D-03 0.141D-02
 Coeff:     -0.301D-02-0.288D-02 0.148D-01 0.152D-01-0.696D-01-0.197D+00
 Coeff:      0.102D+00 0.114D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.50D-09 MaxDP=1.07D-06 DE=-5.55D-11 OVMax= 3.70D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.69D-09    CP:  1.00D+00  1.47D+00  7.86D-01  1.46D+00  1.87D+00
                    CP:  1.49D+00  1.34D+00
 E= -2747.58002442833     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58002442833     IErMin=20 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-13 BMatP= 1.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.729D-05-0.304D-04-0.365D-04 0.733D-04 0.667D-04 0.957D-04
 Coeff-Com: -0.195D-03-0.833D-03-0.831D-03 0.191D-02 0.265D-02-0.304D-02
 Coeff-Com: -0.971D-02-0.344D-02 0.460D-01 0.634D-01-0.960D-01-0.666D+00
 Coeff-Com: -0.115D+00 0.178D+01
 Coeff:     -0.729D-05-0.304D-04-0.365D-04 0.733D-04 0.667D-04 0.957D-04
 Coeff:     -0.195D-03-0.833D-03-0.831D-03 0.191D-02 0.265D-02-0.304D-02
 Coeff:     -0.971D-02-0.344D-02 0.460D-01 0.634D-01-0.960D-01-0.666D+00
 Coeff:     -0.115D+00 0.178D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=2.49D-06 DE= 8.19D-12 OVMax= 6.34D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.75D-09    CP:  1.00D+00  1.48D+00  7.46D-01  1.49D+00  2.08D+00
                    CP:  1.82D+00  1.60D+00  2.82D+00
 E= -2747.58002442826     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 8.81D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58002442833     IErMin=20 ErrMin= 8.81D-09
 ErrMax= 8.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.74D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-04-0.506D-04 0.103D-03 0.730D-04-0.391D-04-0.375D-03
 Coeff-Com: -0.209D-03 0.114D-02 0.844D-04-0.174D-02 0.262D-02 0.221D-03
 Coeff-Com: -0.157D-01 0.209D-02 0.852D-01 0.146D+00-0.335D+00-0.115D+01
 Coeff-Com:  0.617D+00 0.165D+01
 Coeff:     -0.347D-04-0.506D-04 0.103D-03 0.730D-04-0.391D-04-0.375D-03
 Coeff:     -0.209D-03 0.114D-02 0.844D-04-0.174D-02 0.262D-02 0.221D-03
 Coeff:     -0.157D-01 0.209D-02 0.852D-01 0.146D+00-0.335D+00-0.115D+01
 Coeff:      0.617D+00 0.165D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=3.77D-06 DE= 7.00D-11 OVMax= 8.92D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.79D-09    CP:  1.00D+00  1.50D+00  7.02D-01  1.53D+00  2.29D+00
                    CP:  2.12D+00  1.80D+00  3.00D+00  2.28D+00
 E= -2747.58002442837     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 3.78D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58002442837     IErMin=20 ErrMin= 3.78D-09
 ErrMax= 3.78D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-14 BMatP= 6.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.04D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.34D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.73D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.382D-04 0.327D-03 0.662D-03-0.106D-02-0.186D-02 0.350D-02
 Coeff-Com:  0.467D-02-0.873D-02-0.220D-01 0.169D-01 0.132D+00 0.133D+00
 Coeff-Com: -0.568D+00-0.483D+00 0.771D+00 0.102D+01
 Coeff:     -0.382D-04 0.327D-03 0.662D-03-0.106D-02-0.186D-02 0.350D-02
 Coeff:      0.467D-02-0.873D-02-0.220D-01 0.169D-01 0.132D+00 0.133D+00
 Coeff:     -0.568D+00-0.483D+00 0.771D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=2.53D-06 DE=-1.15D-10 OVMax= 5.16D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.46D-09    CP:  1.00D+00  1.51D+00  6.81D-01  1.56D+00  2.41D+00
                    CP:  2.24D+00  1.88D+00  3.00D+00  3.00D+00  1.59D+00
 E= -2747.58002442835     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  31 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58002442837     IErMin=17 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-15 BMatP= 2.30D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.57D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.57D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.373D-04-0.169D-03-0.124D-03 0.685D-03 0.800D-03-0.208D-02
 Coeff-Com: -0.489D-02 0.216D-02 0.246D-01 0.339D-01-0.102D-01-0.136D+00
 Coeff-Com: -0.482D-01 0.210D+00 0.930D+00
 Coeff:      0.373D-04-0.169D-03-0.124D-03 0.685D-03 0.800D-03-0.208D-02
 Coeff:     -0.489D-02 0.216D-02 0.246D-01 0.339D-01-0.102D-01-0.136D+00
 Coeff:     -0.482D-01 0.210D+00 0.930D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.02D-09 MaxDP=1.02D-06 DE= 2.18D-11 OVMax= 1.13D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  7.32D-10    CP:  1.00D+00  1.51D+00  6.79D-01  1.55D+00  2.44D+00
                    CP:  2.25D+00  1.85D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.47D+00
 E= -2747.58002442828     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 8.86D-10 at cycle  32 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58002442837     IErMin=16 ErrMin= 8.86D-10
 ErrMax= 8.86D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-15 BMatP= 4.06D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.687D-04 0.162D-03-0.498D-03-0.751D-03 0.138D-02 0.456D-02
 Coeff-Com: -0.456D-02-0.273D-01-0.129D-01 0.173D+00 0.343D-01-0.257D+00
 Coeff-Com: -0.155D+00 0.515D+00 0.728D+00
 Coeff:      0.687D-04 0.162D-03-0.498D-03-0.751D-03 0.138D-02 0.456D-02
 Coeff:     -0.456D-02-0.273D-01-0.129D-01 0.173D+00 0.343D-01-0.257D+00
 Coeff:     -0.155D+00 0.515D+00 0.728D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.81D-09 MaxDP=2.61D-07 DE= 7.09D-11 OVMax= 5.41D-08

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58002443     A.U. after   32 cycles
            NFock= 32  Conv=0.18D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739238047671D+03 PE=-9.700669466106D+03 EE= 2.616970590709D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 14:40:22 2021, MaxMem=  4294967296 cpu:      5759.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10186724D+03


 **** Warning!!: The largest beta MO coefficient is  0.10317408D+03

 Leave Link  801 at Thu Jul 15 14:40:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 14:40:25 2021, MaxMem=  4294967296 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 14:40:25 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 14:46:12 2021, MaxMem=  4294967296 cpu:      4831.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.92D+00 5.55D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-01 1.81D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.92D-03 6.04D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.00D-05 5.62D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.56D-07 4.29D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.27D-09 7.02D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.24D-11 5.06D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-13 4.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.43D-15 3.63D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-15 3.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.66 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 15:09:50 2021, MaxMem=  4294967296 cpu:     19820.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul 15 15:10:09 2021, MaxMem=  4294967296 cpu:       259.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 15:10:09 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 15:14:29 2021, MaxMem=  4294967296 cpu:      3644.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.15900039D+00 5.40906462D+00-4.57410274D+00
 Polarizability= 1.68166907D+02-2.75193484D+00 1.64297989D+02
                -4.31415923D+00-4.64740387D+00 1.31505865D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002940892    0.000323480   -0.000037365
      2        6          -0.000219885   -0.000599184    0.001015575
      3        1          -0.000117934   -0.000859070    0.000778109
      4        1          -0.000411805   -0.000314839    0.000477702
      5        1           0.002764173   -0.000567476    0.004474375
      6        6           0.000972207    0.001633116    0.000130655
      7        8          -0.001484425   -0.002446636    0.000232259
      8        8           0.000008764   -0.000387051    0.000129579
      9        1          -0.000446633    0.000824385    0.000771520
     10        7          -0.002282409   -0.003347110    0.003644254
     11        1           0.000263889   -0.000056116    0.000575319
     12        1           0.000563555    0.000083743    0.000461413
     13        1           0.000619637   -0.000824293    0.001179530
     14        1          -0.000527496   -0.000222289   -0.000194104
     15        6           0.000490439    0.000418161   -0.002052108
     16        1           0.000019336   -0.000058134    0.000108685
     17        1           0.000373796   -0.000417209    0.000628047
     18        6           0.000037549    0.000222923    0.000070882
     19        1           0.000032115    0.000655925    0.000663535
     20        8          -0.001907871    0.004558863   -0.008886221
     21        6          -0.001723625    0.000945298   -0.002794939
     22        7          -0.000368745   -0.000031041    0.000099377
     23        1           0.000655984   -0.000196518    0.000164878
     24        8           0.000361732   -0.000365293    0.000343605
     25        1           0.000083569   -0.000384423   -0.000276215
     26        1          -0.000173106    0.000589040   -0.000114966
     27       29           0.000033348    0.001281127   -0.001345856
     28       17          -0.000557051   -0.000459383   -0.000247525
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008886221 RMS     0.001596216
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 15:14:29 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.052076761 RMS     0.006684222
 Search for a local minimum.
 Step number  38 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66842D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1  0
 ITU=  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.82965.
 Iteration  1 RMS(Cart)=  0.19984307 RMS(Int)=  0.01156502
 Iteration  2 RMS(Cart)=  0.04797692 RMS(Int)=  0.00056709
 Iteration  3 RMS(Cart)=  0.00094763 RMS(Int)=  0.00008855
 Iteration  4 RMS(Cart)=  0.00000039 RMS(Int)=  0.00008855
 ITry= 1 IFail=0 DXMaxC= 9.11D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88690   0.00191   0.00157   0.00000   0.00157   2.88847
    R2        2.04871   0.00036  -0.00027   0.00000  -0.00027   2.04844
    R3        2.05030   0.00015  -0.00023   0.00000  -0.00023   2.05007
    R4        2.04893  -0.00442   0.00195   0.00000   0.00195   2.05088
    R5        2.86122   0.00155  -0.00231   0.00000  -0.00231   2.85891
    R6        2.78206  -0.00192  -0.00231   0.00000  -0.00231   2.77975
    R7        2.05153   0.00056   0.00136   0.00000   0.00136   2.05288
    R8        2.30374   0.01335   0.00118   0.00000   0.00118   2.30493
    R9        2.46040  -0.00035   0.00018   0.00000   0.00018   2.46058
   R10        3.79870   0.00968   0.00591   0.00000   0.00591   3.80461
   R11        1.81382   0.00067   0.00122   0.00000   0.00122   1.81504
   R12        1.91178  -0.00017  -0.00038   0.00000  -0.00038   1.91140
   R13        1.90673  -0.00068   0.00035   0.00000   0.00035   1.90708
   R14        2.05757  -0.00023  -0.00090   0.00000  -0.00090   2.05668
   R15        2.88536  -0.00096  -0.00022   0.00000  -0.00022   2.88514
   R16        3.87890  -0.00180  -0.00746   0.00000  -0.00744   3.87146
   R17        2.88173  -0.00292  -0.00714   0.00000  -0.00709   2.87464
   R18        2.77946   0.00023  -0.00045   0.00000  -0.00042   2.77904
   R19        2.04941   0.00000  -0.00012   0.00000  -0.00012   2.04929
   R20        2.05253  -0.00019  -0.00168   0.00000  -0.00168   2.05086
   R21        2.05107   0.00039   0.00033   0.00000   0.00033   2.05140
   R22        1.91389   0.00034   0.00056   0.00000   0.00054   1.91443
   R23        3.04874   0.00019  -0.00051   0.00000  -0.00051   3.04823
   R24        2.28856   0.00033  -0.00068   0.00000  -0.00066   2.28789
   R25        4.24956   0.00578  -0.01029   0.00000  -0.01033   4.23923
   R26        2.47799   0.00024   0.00213   0.00000   0.00213   2.48012
   R27        1.91022  -0.00057  -0.00138   0.00000  -0.00138   1.90884
   R28        3.86791   0.00197  -0.00197   0.00000  -0.00199   3.86592
   R29        1.81096   0.00064   0.00074   0.00000   0.00074   1.81170
   R30        4.27038   0.00064   0.03915   0.00000   0.03915   4.30953
    A1        1.94848  -0.00224  -0.00683   0.00000  -0.00683   1.94164
    A2        1.90683  -0.00133  -0.00319   0.00000  -0.00318   1.90365
    A3        1.91639   0.00451   0.01715   0.00000   0.01715   1.93354
    A4        1.88053   0.00072   0.00147   0.00000   0.00148   1.88201
    A5        1.90190  -0.00113  -0.00492   0.00000  -0.00493   1.89697
    A6        1.90910  -0.00060  -0.00409   0.00000  -0.00409   1.90502
    A7        1.91779   0.00077   0.00440   0.00000   0.00441   1.92220
    A8        1.92876   0.00722   0.00783   0.00000   0.00783   1.93659
    A9        1.92012  -0.00422  -0.00877   0.00000  -0.00877   1.91135
   A10        1.86817  -0.00073   0.00100   0.00000   0.00101   1.86918
   A11        1.90116  -0.00062  -0.00485   0.00000  -0.00485   1.89630
   A12        1.92700  -0.00239   0.00050   0.00000   0.00049   1.92749
   A13        2.11427   0.03106   0.00320   0.00000   0.00320   2.11747
   A14        2.09959  -0.01733  -0.00667   0.00000  -0.00666   2.09293
   A15        2.06848  -0.01347   0.00383   0.00000   0.00384   2.07232
   A16        2.01897   0.05208   0.01487   0.00000   0.01487   2.03384
   A17        1.99931  -0.00184  -0.00768   0.00000  -0.00768   1.99162
   A18        1.92363  -0.00092  -0.00204   0.00000  -0.00204   1.92159
   A19        1.91702  -0.00170  -0.00354   0.00000  -0.00354   1.91348
   A20        1.84012   0.00040   0.00350   0.00000   0.00351   1.84363
   A21        1.89831  -0.00023   0.00946   0.00000   0.00949   1.90780
   A22        2.31017   0.00003  -0.00924   0.00000  -0.00921   2.30096
   A23        1.83265   0.00106   0.00731   0.00000   0.00731   1.83996
   A24        1.88599  -0.00052   0.00040   0.00000   0.00033   1.88633
   A25        1.55262   0.00049  -0.02087   0.00000  -0.02092   1.53170
   A26        1.99364  -0.00073  -0.00744   0.00000  -0.00751   1.98613
   A27        1.95598   0.00116  -0.00709   0.00000  -0.00706   1.94892
   A28        1.86745  -0.00095   0.01476   0.00000   0.01484   1.88228
   A29        1.89062  -0.00075  -0.00144   0.00000  -0.00134   1.88928
   A30        1.90039   0.00005   0.00064   0.00000   0.00064   1.90103
   A31        1.96631  -0.00110   0.00459   0.00000   0.00459   1.97090
   A32        1.94265  -0.00011  -0.00571   0.00000  -0.00571   1.93694
   A33        1.86006   0.00046   0.00450   0.00000   0.00451   1.86457
   A34        1.89537   0.00013   0.00415   0.00000   0.00415   1.89952
   A35        1.89612   0.00064  -0.00767   0.00000  -0.00767   1.88845
   A36        1.16214   0.00029   0.00007   0.00000   0.00007   1.16221
   A37        1.96226   0.00242   0.00658   0.00000   0.00674   1.96900
   A38        2.13404  -0.00129   0.00147   0.00000   0.00165   2.13569
   A39        2.06841   0.00068  -0.00167   0.00000  -0.00175   2.06666
   A40        2.07959   0.00062   0.00056   0.00000   0.00048   2.08007
   A41        1.91346  -0.00012  -0.00287   0.00000  -0.00290   1.91056
   A42        2.01464   0.00325   0.01218   0.00000   0.01228   2.02692
   A43        1.78442  -0.00004  -0.01211   0.00000  -0.01214   1.77229
   A44        1.97233  -0.00194   0.00630   0.00000   0.00625   1.97858
   A45        1.98382   0.00021   0.00020   0.00000   0.00020   1.98402
   A46        1.58273   0.01745   0.07047   0.00000   0.07035   1.65308
   A47        1.63899  -0.00527  -0.00830   0.00000  -0.00902   1.62997
   A48        1.34520  -0.00388  -0.00597   0.00000  -0.00595   1.33924
   A49        2.00977  -0.00612  -0.10993   0.00000  -0.10998   1.89978
   A50        1.62270  -0.00351  -0.00795   0.00000  -0.00826   1.61444
   A51        2.92793   0.01356   0.06450   0.00000   0.06439   2.99232
   A52        3.17360  -0.00221   0.02550   0.00000   0.02584   3.19944
    D1       -1.04380   0.00147   0.02052   0.00000   0.02052  -1.02329
    D2       -3.10156  -0.00249   0.01170   0.00000   0.01170  -3.08986
    D3        1.04926  -0.00146   0.01181   0.00000   0.01180   1.06106
    D4       -3.12201   0.00282   0.02493   0.00000   0.02492  -3.09708
    D5        1.10342  -0.00114   0.01611   0.00000   0.01611   1.11953
    D6       -1.02895  -0.00011   0.01621   0.00000   0.01621  -1.01274
    D7        1.06748   0.00163   0.02140   0.00000   0.02140   1.08887
    D8       -0.99028  -0.00234   0.01258   0.00000   0.01258  -0.97770
    D9       -3.12265  -0.00131   0.01268   0.00000   0.01268  -3.10997
   D10       -1.78018  -0.00953  -0.04334   0.00000  -0.04334  -1.82353
   D11        1.31677  -0.00308  -0.03169   0.00000  -0.03169   1.28508
   D12        0.31479  -0.00084  -0.03077   0.00000  -0.03077   0.28401
   D13       -2.87144   0.00560  -0.01912   0.00000  -0.01912  -2.89056
   D14        2.39844  -0.00443  -0.03226   0.00000  -0.03226   2.36618
   D15       -0.78779   0.00202  -0.02061   0.00000  -0.02061  -0.80839
   D16       -2.56026   0.00255   0.04687   0.00000   0.04687  -2.51340
   D17       -0.54023   0.00151   0.04788   0.00000   0.04788  -0.49235
   D18        1.63498  -0.00202   0.03642   0.00000   0.03642   1.67141
   D19       -2.62817  -0.00306   0.03744   0.00000   0.03744  -2.59073
   D20       -0.43194   0.00046   0.04139   0.00000   0.04139  -0.39056
   D21        1.58809  -0.00058   0.04240   0.00000   0.04240   1.63049
   D22       -0.02853   0.01275  -0.01414   0.00000  -0.01414  -0.04267
   D23       -3.12626   0.00654  -0.02541   0.00000  -0.02540   3.13152
   D24        0.08437  -0.00359  -0.00810   0.00000  -0.00810   0.07627
   D25       -3.10070   0.00382   0.00325   0.00000   0.00325  -3.09746
   D26        1.29353   0.02456   0.30025   0.00000   0.30029   1.59382
   D27       -2.97786   0.01960   0.19525   0.00000   0.19521  -2.78265
   D28       -1.15018   0.00022   0.03541   0.00000   0.03541  -1.11477
   D29        0.90936   0.00015   0.04427   0.00000   0.04427   0.95363
   D30        3.04417   0.00010   0.03339   0.00000   0.03339   3.07756
   D31        1.20388   0.00040   0.01858   0.00000   0.01860   1.22248
   D32       -3.01977   0.00033   0.02744   0.00000   0.02746  -2.99231
   D33       -0.88495   0.00028   0.01656   0.00000   0.01657  -0.86838
   D34        3.09242  -0.00051   0.02440   0.00000   0.02443   3.11685
   D35       -1.13123  -0.00058   0.03326   0.00000   0.03329  -1.09794
   D36        1.00359  -0.00063   0.02238   0.00000   0.02240   1.02599
   D37        0.93390   0.00014   0.03769   0.00000   0.03765   0.97155
   D38        2.99344   0.00007   0.04655   0.00000   0.04651   3.03995
   D39       -1.15493   0.00002   0.03566   0.00000   0.03562  -1.11931
   D40        0.04081  -0.00041  -0.05250   0.00000  -0.05255  -0.01174
   D41       -1.96218  -0.00058  -0.04188   0.00000  -0.04184  -2.00402
   D42        2.31278   0.00014  -0.02871   0.00000  -0.02865   2.28413
   D43        1.73264   0.00023   0.08528   0.00000   0.08530   1.81793
   D44       -1.35705   0.00000   0.07590   0.00000   0.07591  -1.28114
   D45       -2.47246   0.00025   0.09759   0.00000   0.09760  -2.37486
   D46        0.72103   0.00001   0.08821   0.00000   0.08822   0.80925
   D47       -0.78469   0.00009   0.07789   0.00000   0.07789  -0.70681
   D48        2.40880  -0.00015   0.06851   0.00000   0.06850   2.47730
   D49       -0.27917   0.00065   0.08186   0.00000   0.08191  -0.19726
   D50        2.91433   0.00041   0.07248   0.00000   0.07253   2.98685
   D51        0.68127   0.00054  -0.03844   0.00000  -0.03844   0.64283
   D52       -1.56991   0.00061  -0.05512   0.00000  -0.05509  -1.62500
   D53       -1.41002   0.00046  -0.04608   0.00000  -0.04610  -1.45612
   D54        2.62198   0.00053  -0.06276   0.00000  -0.06275   2.55924
   D55        2.65795   0.00115  -0.03043   0.00000  -0.03043   2.62752
   D56        0.40677   0.00122  -0.04711   0.00000  -0.04708   0.35969
   D57        0.02825  -0.00087  -0.07038   0.00000  -0.07033  -0.04208
   D58        3.11762  -0.00064  -0.06099   0.00000  -0.06094   3.05668
   D59       -2.95007  -0.00143   0.05531   0.00000   0.05565  -2.89442
   D60        0.15952   0.00078   0.02981   0.00000   0.02981   0.18933
   D61        1.68135  -0.00353   0.04602   0.00000   0.04565   1.72700
   D62       -0.05418   0.00010   0.04458   0.00000   0.04459  -0.00959
   D63        3.13766  -0.00007   0.03548   0.00000   0.03547  -3.11006
   D64       -0.31492  -0.00088   0.01359   0.00000   0.01356  -0.30137
   D65       -2.32438   0.00441   0.12447   0.00000   0.12441  -2.19997
   D66        1.77102  -0.00137   0.00460   0.00000   0.00461   1.77563
   D67       -0.23843   0.00392   0.11548   0.00000   0.11547  -0.12296
   D68       -2.53684  -0.00183   0.00060   0.00000   0.00061  -2.53624
   D69        1.73689   0.00346   0.11148   0.00000   0.11146   1.84835
         Item               Value     Threshold  Converged?
 Maximum Force            0.052077     0.000450     NO 
 RMS     Force            0.006684     0.000300     NO 
 Maximum Displacement     0.911325     0.001800     NO 
 RMS     Displacement     0.241414     0.001200     NO 
 Predicted change in Energy=-1.028915D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 15:14:34 2021, MaxMem=  4294967296 cpu:        58.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.895401    2.064675    1.366413
      2          6           0       -3.999754    1.010448    1.293189
      3          1           0       -1.947065    1.621293    1.647672
      4          1           0       -3.155755    2.798904    2.121411
      5          1           0       -2.775816    2.564165    0.410356
      6          6           0       -3.631297   -0.060922    0.290605
      7          8           0       -4.155302   -0.106682   -0.809863
      8          8           0       -2.711943   -0.935390    0.583029
      9          1           0       -2.371951   -0.862776    1.478377
     10          7           0       -5.267060    1.606404    0.843126
     11          1           0       -4.123693    0.546506    2.267626
     12          1           0       -6.045251    1.167819    1.317601
     13          1           0       -5.298439    2.578904    1.110908
     14          1           0       -6.047888    4.677960   -0.833017
     15          6           0       -6.098317    4.157584   -1.787566
     16          1           0       -7.862058    5.163280   -2.464696
     17          1           0       -6.408439    6.019903   -2.898946
     18          6           0       -6.839228    5.028826   -2.798979
     19          1           0       -7.242493    2.582942   -2.426696
     20          8           0       -4.164387    2.766496   -2.064060
     21          6           0       -4.653954    3.868935   -2.167734
     22          7           0       -6.783068    2.874098   -1.572019
     23          1           0       -7.520321    2.995859   -0.892339
     24          8           0       -3.904993    4.865679   -2.577622
     25          1           0       -6.849342    4.563036   -3.779471
     26          1           0       -4.364435    5.706697   -2.604665
     27         29           0       -5.580471    1.265026   -1.185024
     28         17           0       -6.501829    0.043240   -2.875896
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528514   0.000000
     3  H    1.083990   2.170789   0.000000
     4  H    1.084850   2.144030   1.752749   0.000000
     5  H    1.085281   2.165976   1.762607   1.768379   0.000000
     6  C    2.493406   1.512868   2.740095   3.428790   2.763561
     7  O    3.322397   2.386420   3.728497   4.246633   3.244278
     8  O    3.106081   2.439072   2.873175   4.063071   3.504395
     9  H    2.975988   2.488575   2.525824   3.799440   3.612160
    10  N    2.471560   1.470981   3.416121   2.741109   2.703866
    11  H    2.150750   1.086338   2.505438   2.455927   3.055678
    12  H    3.275408   2.051687   4.136390   3.414050   3.669071
    13  H    2.470690   2.044471   3.526591   2.379204   2.618132
    14  H    4.648110   4.708105   5.684521   4.541358   4.089079
    15  C    4.958479   4.878470   5.955377   5.077871   4.290554
    16  H    6.996173   6.803315   8.027726   6.983691   6.394621
    17  H    6.795480   6.962068   7.741018   6.794024   6.007458
    18  C    6.456815   6.399673   7.437557   6.538407   5.734606
    19  H    5.792537   5.179347   6.750319   6.118280   5.291543
    20  O    3.724382   3.792351   4.472690   4.305410   2.844609
    21  C    4.340283   4.536178   5.190035   4.667583   3.446212
    22  N    4.939990   4.407884   5.943303   5.177304   4.481511
    23  H    5.230579   4.594865   6.277123   5.307628   4.938998
    24  O    4.941691   5.463969   5.675617   5.187854   3.937007
    25  H    6.953818   6.817104   7.882896   7.181584   6.176063
    26  H    5.584966   6.114001   6.373114   5.679081   4.635685
    27  Cu   3.789310   2.950426   4.620902   4.377733   3.478375
    28  Cl   5.923657   4.957533   6.610506   6.615359   5.571148
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219715   0.000000
     8  O    1.302082   2.170297   0.000000
     9  H    1.907807   2.998010   0.960477   0.000000
    10  N    2.400203   2.627364   3.613446   3.857726   0.000000
    11  H    2.126038   3.146204   2.650835   2.382769   2.111841
    12  H    2.896843   3.118071   4.009243   4.200274   1.011467
    13  H    3.228148   3.494066   4.395325   4.532607   1.009182
    14  H    5.436860   5.145407   6.681573   7.039518   3.585192
    15  C    5.310439   4.786979   6.559392   7.053807   3.757665
    16  H    7.265212   6.652143   8.544360   9.055520   5.507002
    17  H    7.406901   6.853899   8.611871   9.100849   5.897865
    18  C    6.763275   6.126458   8.002770   8.541857   5.239238
    19  H    5.235884   4.402156   6.477884   7.130550   3.943057
    20  O    3.717920   3.135003   4.777095   5.378969   3.318649
    21  C    4.746897   4.230603   5.866826   6.394588   3.815786
    22  N    4.692267   4.046120   5.977498   6.536597   3.120617
    23  H    5.086037   4.577764   6.383724   6.856754   3.165377
    24  O    5.707279   5.283180   6.713083   7.184466   4.917277
    25  H    6.949987   6.154891   8.147525   8.782450   5.710840
    26  H    6.495037   6.087727   7.550460   7.987441   5.432715
    27  Cu   2.781168   2.013314   4.024462   4.681436   2.080422
    28  Cl   4.275223   3.130041   5.223515   6.069304   4.218917
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.231808   0.000000
    13  H    2.616996   1.609849   0.000000
    14  H    5.512298   4.116583   2.957457   0.000000
    15  C    5.777854   4.310866   3.396054   1.088346   0.000000
    16  H    7.595054   5.793985   5.102556   2.487795   2.140260
    17  H    7.865850   6.438469   5.399212   2.489753   2.190793
    18  C    7.289431   5.699474   4.864500   2.148100   1.526752
    19  H    5.992549   4.178004   4.036583   2.890673   2.048688
    20  O    4.867599   4.186771   3.376638   2.952412   2.398261
    21  C    5.567058   4.623775   3.581764   2.092616   1.521194
    22  N    5.218509   3.435937   3.080480   2.083394   1.470605
    23  H    5.246122   3.225120   3.020532   2.236300   2.042824
    24  O    6.494576   5.781664   4.558101   2.769637   2.436444
    25  H    7.754293   6.176909   5.500717   3.055671   2.167053
    26  H    7.101038   6.229826   4.945799   2.651613   2.464498
    27  Cu   3.815661   2.547274   2.660286   3.462731   2.999685
    28  Cl   5.688992   4.365611   4.875689   5.085277   4.274939
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742235   0.000000
    18  C    1.084437   1.085267   0.000000
    19  H    2.653949   3.568104   2.506704   0.000000
    20  O    4.424686   4.039487   3.579527   3.104825   0.000000
    21  C    3.472095   2.870461   2.553280   2.901961   1.210701
    22  N    2.683551   3.434701   2.480209   1.013073   2.666678
    23  H    2.699408   3.795733   2.869166   1.613052   3.561998
    24  O    3.969847   2.775378   2.947092   4.046304   2.176602
    25  H    1.764800   1.758460   1.085554   2.430091   3.657755
    26  H    3.542352   2.088695   2.573299   4.251204   2.996173
    27  Cu   4.694634   5.121710   4.284333   2.457838   2.243304
    28  Cl   5.313578   5.977436   4.997581   2.683365   3.679516
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.424397   0.000000
    23  H    3.256525   1.010115   0.000000
    24  O    1.312421   3.641558   4.405338   0.000000
    25  H    2.810551   2.780243   3.352877   3.194562   0.000000
    26  H    1.911046   3.865198   4.498924   0.958713   2.977060
    27  Cu   2.933342   2.045756   2.616193   4.208475   4.383841
    28  Cl   4.307212   3.129368   3.699971   5.485293   4.622312
                   26         27         28
    26  H    0.000000
    27  Cu   4.818980   0.000000
    28  Cl   6.059435   2.280506   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 7.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135911    2.479275   -0.218361
      2          6           0       -2.369930    1.093560   -0.819513
      3          1           0       -3.013755    2.831005    0.311459
      4          1           0       -1.926843    3.181888   -1.018064
      5          1           0       -1.297164    2.463709    0.470185
      6          6           0       -2.725621    0.106412    0.270346
      7          8           0       -1.917226   -0.714434    0.670862
      8          8           0       -3.903033    0.147575    0.824804
      9          1           0       -4.498708    0.791444    0.433497
     10          7           0       -1.152805    0.592576   -1.476328
     11          1           0       -3.191903    1.139618   -1.528294
     12          1           0       -1.396687    0.063754   -2.303332
     13          1           0       -0.599751    1.370431   -1.804232
     14          1           0        2.298764    1.532925   -1.239642
     15          6           0        2.486158    0.714390   -0.547269
     16          1           0        4.333526    0.116739   -1.447691
     17          1           0        4.562297    1.333610   -0.222018
     18          6           0        3.987786    0.448253   -0.474774
     19          1           0        2.217204   -1.309297   -0.718958
     20          8           0        0.826987    0.711673    1.184436
     21          6           0        1.876394    1.155231    0.774804
     22          7           0        1.748193   -0.464828   -1.024273
     23          1           0        1.769195   -0.489400   -2.033870
     24          8           0        2.492425    2.084151    1.467669
     25          1           0        4.211176   -0.321376    0.257479
     26          1           0        3.300610    2.397581    1.058123
     27         29           0       -0.124376   -0.731938   -0.245007
     28         17           0        0.350867   -2.857948    0.429482
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6831369      0.3878368      0.2986141
 Leave Link  202 at Thu Jul 15 15:14:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.1345785300 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2163
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       5.96%
 GePol: Cavity surface area                          =    291.290 Ang**2
 GePol: Cavity volume                                =    304.636 Ang**3
 Leave Link  301 at Thu Jul 15 15:14:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.12D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.92D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 15:14:36 2021, MaxMem=  4294967296 cpu:        28.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 15:14:36 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.003496    0.003875    0.002500 Ang=   0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999571   -0.013252   -0.019487   -0.017410 Ang=  -3.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.70D-01
 Max alpha theta=  7.005 degrees.
 Max  beta theta=  7.001 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 15:14:55 2021, MaxMem=  4294967296 cpu:       262.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14035707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2162.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1391    368.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2162.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.97D-13 for   1702   1693.
 E= -2747.58515851311    
 DIIS: error= 2.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58515851311     IErMin= 1 ErrMin= 2.44D-03
 ErrMax= 2.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-03 BMatP= 8.60D-03
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.578 Goal=   None    Shift=    0.000
 Gap=   224.682 Goal=   None    Shift=    0.000
 GapD=  102.578 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.81D-03 MaxDP=2.96D-01              OVMax= 4.79D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.35D-03    CP:  1.02D+00
 E= -2747.58541073052     Delta-E=       -0.000252217407 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58541073052     IErMin= 2 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 8.60D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.141D-01 0.986D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.141D-01 0.986D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=3.89D-02 DE=-2.52D-04 OVMax= 1.51D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.28D-04    CP:  1.01D+00  9.90D-01
 E= -2747.58540160528     Delta-E=        0.000009125233 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58541073052     IErMin= 2 ErrMin= 1.14D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 1.05D-04
 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01
 Coeff-Com: -0.264D-02 0.589D+00 0.414D+00
 Coeff-En:   0.000D+00 0.599D+00 0.401D+00
 Coeff:     -0.111D-02 0.595D+00 0.406D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=2.43D-02 DE= 9.13D-06 OVMax= 9.03D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.33D-05    CP:  1.02D+00  1.03D+00  4.50D-01
 E= -2747.58542855451     Delta-E=       -0.000026949226 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58542855451     IErMin= 4 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.191D+00 0.140D+00 0.671D+00
 Coeff:     -0.141D-02 0.191D+00 0.140D+00 0.671D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.30D-03 DE=-2.69D-05 OVMax= 1.17D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.63D-06    CP:  1.02D+00  1.03D+00  5.04D-01  9.56D-01
 E= -2747.58542873948     Delta-E=       -0.000000184968 Rises=F Damp=F
 DIIS: error= 9.69D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58542873948     IErMin= 5 ErrMin= 9.69D-06
 ErrMax= 9.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-04-0.425D-01-0.276D-01 0.349D+00 0.721D+00
 Coeff:     -0.516D-04-0.425D-01-0.276D-01 0.349D+00 0.721D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=1.82D-03 DE=-1.85D-07 OVMax= 7.28D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.14D-06    CP:  1.02D+00  1.03D+00  4.78D-01  1.11D+00  8.14D-01
 E= -2747.58542881652     Delta-E=       -0.000000077045 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58542881652     IErMin= 6 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 4.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-04-0.297D-01-0.201D-01 0.112D+00 0.311D+00 0.627D+00
 Coeff:      0.607D-04-0.297D-01-0.201D-01 0.112D+00 0.311D+00 0.627D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.37D-06 MaxDP=4.39D-04 DE=-7.70D-08 OVMax= 3.11D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.02D+00  1.03D+00  4.84D-01  1.12D+00  8.61D-01
                    CP:  1.00D+00
 E= -2747.58542882790     Delta-E=       -0.000000011382 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58542882790     IErMin= 7 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 3.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-04-0.357D-02-0.281D-02-0.116D-01-0.922D-02 0.216D+00
 Coeff-Com:  0.811D+00
 Coeff:      0.272D-04-0.357D-02-0.281D-02-0.116D-01-0.922D-02 0.216D+00
 Coeff:      0.811D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=2.23D-04 DE=-1.14D-08 OVMax= 3.44D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.60D-07    CP:  1.02D+00  1.03D+00  4.81D-01  1.13D+00  8.60D-01
                    CP:  1.18D+00  1.27D+00
 E= -2747.58542883537     Delta-E=       -0.000000007465 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58542883537     IErMin= 8 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 7.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.789D-02 0.482D-02-0.337D-01-0.988D-01-0.117D+00
 Coeff-Com:  0.199D+00 0.104D+01
 Coeff:     -0.107D-04 0.789D-02 0.482D-02-0.337D-01-0.988D-01-0.117D+00
 Coeff:      0.199D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=2.97D-04 DE=-7.47D-09 OVMax= 4.58D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.45D-07    CP:  1.02D+00  1.03D+00  4.78D-01  1.14D+00  8.51D-01
                    CP:  1.39D+00  1.57D+00  2.08D+00
 E= -2747.58542884336     Delta-E=       -0.000000007991 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58542884336     IErMin= 9 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 4.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.682D-03 0.585D-03 0.193D-01 0.338D-01-0.141D+00
 Coeff-Com: -0.688D+00-0.239D+00 0.201D+01
 Coeff:     -0.193D-04 0.682D-03 0.585D-03 0.193D-01 0.338D-01-0.141D+00
 Coeff:     -0.688D+00-0.239D+00 0.201D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.89D-06 MaxDP=5.24D-04 DE=-7.99D-09 OVMax= 9.78D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.55D-07    CP:  1.02D+00  1.03D+00  4.72D-01  1.16D+00  8.12D-01
                    CP:  1.72D+00  1.99D+00  3.00D+00  3.00D+00
 E= -2747.58542885673     Delta-E=       -0.000000013370 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58542885673     IErMin=10 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04-0.856D-02-0.459D-02 0.305D-01 0.117D+00 0.969D-01
 Coeff-Com: -0.180D+00-0.117D+01 0.742D-03 0.212D+01
 Coeff:      0.118D-04-0.856D-02-0.459D-02 0.305D-01 0.117D+00 0.969D-01
 Coeff:     -0.180D+00-0.117D+01 0.742D-03 0.212D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.52D-06 MaxDP=7.73D-04 DE=-1.34D-08 OVMax= 1.57D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  1.02D+00  1.04D+00  4.66D-01  1.18D+00  7.61D-01
                    CP:  2.14D+00  2.57D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58542886870     Delta-E=       -0.000000011968 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58542886870     IErMin=11 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 1.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.428D-02-0.203D-02 0.663D-02 0.491D-01 0.792D-01
 Coeff-Com:  0.145D+00-0.462D+00-0.605D+00 0.941D+00 0.852D+00
 Coeff:      0.112D-04-0.428D-02-0.203D-02 0.663D-02 0.491D-01 0.792D-01
 Coeff:      0.145D+00-0.462D+00-0.605D+00 0.941D+00 0.852D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.92D-04 DE=-1.20D-08 OVMax= 5.29D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  1.02D+00  1.04D+00  4.64D-01  1.19D+00  7.42D-01
                    CP:  2.26D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00
 E= -2747.58542887035     Delta-E=       -0.000000001651 Rises=F Damp=F
 DIIS: error= 2.90D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58542887035     IErMin=12 ErrMin= 2.90D-07
 ErrMax= 2.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 5.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-06 0.236D-02 0.168D-02-0.136D-01-0.330D-01-0.235D-01
 Coeff-Com:  0.152D+00 0.356D+00-0.241D+00-0.625D+00 0.370D+00 0.105D+01
 Coeff:     -0.407D-06 0.236D-02 0.168D-02-0.136D-01-0.330D-01-0.235D-01
 Coeff:      0.152D+00 0.356D+00-0.241D+00-0.625D+00 0.370D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.88D-04 DE=-1.65D-09 OVMax= 3.11D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.02D+00  1.03D+00  4.64D-01  1.19D+00  7.34D-01
                    CP:  2.32D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  1.65D+00
 E= -2747.58542887077     Delta-E=       -0.000000000417 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58542887077     IErMin=13 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-05 0.144D-02 0.931D-03-0.572D-02-0.181D-01-0.213D-01
 Coeff-Com:  0.300D-01 0.191D+00 0.971D-02-0.358D+00 0.631D-02 0.359D+00
 Coeff-Com:  0.806D+00
 Coeff:     -0.185D-05 0.144D-02 0.931D-03-0.572D-02-0.181D-01-0.213D-01
 Coeff:      0.300D-01 0.191D+00 0.971D-02-0.358D+00 0.631D-02 0.359D+00
 Coeff:      0.806D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.59D-05 DE=-4.17D-10 OVMax= 5.54D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.48D-08    CP:  1.02D+00  1.03D+00  4.64D-01  1.19D+00  7.33D-01
                    CP:  2.32D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.78D+00  1.34D+00
 E= -2747.58542887074     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 9.86D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58542887077     IErMin=14 ErrMin= 9.86D-08
 ErrMax= 9.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-06-0.173D-03-0.132D-03 0.163D-02 0.279D-02-0.433D-03
 Coeff-Com: -0.287D-01-0.283D-01 0.587D-01 0.460D-01-0.794D-01-0.152D+00
 Coeff-Com:  0.224D+00 0.956D+00
 Coeff:     -0.321D-06-0.173D-03-0.132D-03 0.163D-02 0.279D-02-0.433D-03
 Coeff:     -0.287D-01-0.283D-01 0.587D-01 0.460D-01-0.794D-01-0.152D+00
 Coeff:      0.224D+00 0.956D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.07D-08 MaxDP=1.45D-05 DE= 2.64D-11 OVMax= 2.63D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.02D+00  1.03D+00  4.64D-01  1.19D+00  7.32D-01
                    CP:  2.32D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.84D+00  1.53D+00  1.33D+00
 E= -2747.58542887084     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 8.53D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58542887084     IErMin=15 ErrMin= 8.53D-08
 ErrMax= 8.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.812D-06-0.630D-03-0.413D-03 0.252D-02 0.779D-02 0.964D-02
 Coeff-Com: -0.147D-01-0.831D-01-0.433D-02 0.159D+00-0.266D-02-0.163D+00
 Coeff-Com: -0.348D+00 0.309D-01 0.141D+01
 Coeff:      0.812D-06-0.630D-03-0.413D-03 0.252D-02 0.779D-02 0.964D-02
 Coeff:     -0.147D-01-0.831D-01-0.433D-02 0.159D+00-0.266D-02-0.163D+00
 Coeff:     -0.348D+00 0.309D-01 0.141D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.77D-08 MaxDP=1.82D-05 DE=-9.64D-11 OVMax= 4.45D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.02D+00  1.03D+00  4.64D-01  1.20D+00  7.31D-01
                    CP:  2.32D+00  2.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.90D+00  1.64D+00  1.41D+00  2.30D+00
 E= -2747.58542887086     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 6.66D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58542887086     IErMin=16 ErrMin= 6.66D-08
 ErrMax= 6.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 6.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-07 0.389D-03 0.255D-03-0.240D-02-0.536D-02-0.290D-02
 Coeff-Com:  0.307D-01 0.530D-01-0.475D-01-0.938D-01 0.629D-01 0.180D+00
 Coeff-Com: -0.810D-01-0.763D+00-0.481D+00 0.215D+01
 Coeff:     -0.427D-07 0.389D-03 0.255D-03-0.240D-02-0.536D-02-0.290D-02
 Coeff:      0.307D-01 0.530D-01-0.475D-01-0.938D-01 0.629D-01 0.180D+00
 Coeff:     -0.810D-01-0.763D+00-0.481D+00 0.215D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.38D-05 DE=-2.82D-11 OVMax= 7.79D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.02D+00  1.03D+00  4.64D-01  1.20D+00  7.30D-01
                    CP:  2.33D+00  2.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.94D+00  1.64D+00  1.50D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58542887084     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58542887086     IErMin=17 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 3.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-06 0.544D-03 0.336D-03-0.237D-02-0.697D-02-0.711D-02
 Coeff-Com:  0.190D-01 0.706D-01-0.103D-01-0.133D+00 0.178D-01 0.161D+00
 Coeff-Com:  0.216D+00-0.224D+00-0.111D+01 0.633D+00 0.138D+01
 Coeff:     -0.560D-06 0.544D-03 0.336D-03-0.237D-02-0.697D-02-0.711D-02
 Coeff:      0.190D-01 0.706D-01-0.103D-01-0.133D+00 0.178D-01 0.161D+00
 Coeff:      0.216D+00-0.224D+00-0.111D+01 0.633D+00 0.138D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.47D-08 MaxDP=1.33D-05 DE= 2.64D-11 OVMax= 6.61D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.26D-08    CP:  1.02D+00  1.03D+00  4.64D-01  1.20D+00  7.30D-01
                    CP:  2.34D+00  2.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.97D+00  1.57D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  2.24D+00
 E= -2747.58542887086     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58542887086     IErMin=18 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-07-0.573D-04-0.475D-04 0.525D-03 0.797D-03 0.127D-03
 Coeff-Com: -0.772D-02-0.874D-02 0.145D-01 0.135D-01-0.176D-01-0.365D-01
 Coeff-Com:  0.561D-01 0.218D+00-0.241D-02-0.603D+00 0.180D+00 0.119D+01
 Coeff:     -0.548D-07-0.573D-04-0.475D-04 0.525D-03 0.797D-03 0.127D-03
 Coeff:     -0.772D-02-0.874D-02 0.145D-01 0.135D-01-0.176D-01-0.365D-01
 Coeff:      0.561D-01 0.218D+00-0.241D-02-0.603D+00 0.180D+00 0.119D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=6.37D-06 DE=-2.64D-11 OVMax= 2.54D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.02D+00  1.03D+00  4.64D-01  1.20D+00  7.29D-01
                    CP:  2.34D+00  2.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.98D+00  1.53D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.48D+00
 E= -2747.58542887089     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.26D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58542887089     IErMin=19 ErrMin= 2.26D-09
 ErrMax= 2.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 2.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-07-0.794D-04-0.470D-04 0.377D-03 0.106D-02 0.848D-03
 Coeff-Com: -0.357D-02-0.103D-01 0.397D-02 0.186D-01-0.506D-02-0.270D-01
 Coeff-Com: -0.209D-01 0.618D-01 0.147D+00-0.172D+00-0.154D+00 0.184D+00
 Coeff-Com:  0.976D+00
 Coeff:      0.652D-07-0.794D-04-0.470D-04 0.377D-03 0.106D-02 0.848D-03
 Coeff:     -0.357D-02-0.103D-01 0.397D-02 0.186D-01-0.506D-02-0.270D-01
 Coeff:     -0.209D-01 0.618D-01 0.147D+00-0.172D+00-0.154D+00 0.184D+00
 Coeff:      0.976D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.59D-06 DE=-2.46D-11 OVMax= 3.86D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.00D-09    CP:  1.02D+00  1.03D+00  4.64D-01  1.20D+00  7.30D-01
                    CP:  2.34D+00  2.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.98D+00  1.52D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00  1.54D+00  1.17D+00
 E= -2747.58542887090     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.11D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58542887090     IErMin=20 ErrMin= 1.11D-09
 ErrMax= 1.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-15 BMatP= 3.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-07-0.119D-04-0.412D-05 0.199D-04 0.157D-03 0.177D-03
 Coeff-Com:  0.103D-03-0.129D-02-0.949D-03 0.272D-02 0.120D-02-0.197D-02
 Coeff-Com: -0.123D-01-0.132D-01 0.363D-01 0.358D-01-0.609D-01-0.108D+00
 Coeff-Com:  0.232D+00 0.890D+00
 Coeff:      0.216D-07-0.119D-04-0.412D-05 0.199D-04 0.157D-03 0.177D-03
 Coeff:      0.103D-03-0.129D-02-0.949D-03 0.272D-02 0.120D-02-0.197D-02
 Coeff:     -0.123D-01-0.132D-01 0.363D-01 0.358D-01-0.609D-01-0.108D+00
 Coeff:      0.232D+00 0.890D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.10D-09 MaxDP=2.43D-07 DE=-1.00D-11 OVMax= 5.37D-08

 Error on total polarization charges =  0.01464
 SCF Done:  E(UBHandHLYP) =  -2747.58542887     A.U. after   20 cycles
            NFock= 20  Conv=0.21D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739148009535D+03 PE=-9.661329920640D+03 EE= 2.597461903704D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 15:19:17 2021, MaxMem=  4294967296 cpu:      3639.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12179862D+03


 **** Warning!!: The largest beta MO coefficient is  0.12177262D+03

 Leave Link  801 at Thu Jul 15 15:19:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 15:19:19 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 15:19:20 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 15:25:00 2021, MaxMem=  4294967296 cpu:      4700.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.37D+00 5.49D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-01 1.73D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-03 6.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-05 5.04D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-07 4.66D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-09 6.10D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-11 4.52D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.20D-13 3.45D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-15 4.37D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.92D-15 4.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 17:04:56 2021, MaxMem=  4294967296 cpu:     19211.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Thu Jul 15 17:05:16 2021, MaxMem=  4294967296 cpu:       272.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 17:05:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 17:09:34 2021, MaxMem=  4294967296 cpu:      3605.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.37329787D-01 5.52980375D+00-4.86933797D+00
 Polarizability= 1.69517608D+02-2.18137662D+00 1.61188096D+02
                -4.44199912D+00-5.05728087D+00 1.34508954D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000068478    0.000020129   -0.000140489
      2        6          -0.000118059   -0.000152552    0.000226708
      3        1           0.000026782   -0.000063685    0.000085127
      4        1          -0.000056187   -0.000041060   -0.000096745
      5        1           0.000006541    0.000049049   -0.000044244
      6        6           0.000235261    0.000599391   -0.000123102
      7        8          -0.000167766   -0.000406243    0.000178400
      8        8          -0.000070609    0.000006756    0.000094987
      9        1          -0.000130238    0.000105544   -0.000165282
     10        7           0.000014495   -0.000198873    0.000402449
     11        1           0.000104268   -0.000149164    0.000172946
     12        1           0.000029049    0.000036919   -0.000069944
     13        1          -0.000349771    0.000093719    0.000045858
     14        1          -0.000276997   -0.000095777   -0.000160964
     15        6          -0.000084537    0.000263555   -0.001353846
     16        1           0.000000964   -0.000117340   -0.000168024
     17        1           0.000602466    0.000011099    0.001005449
     18        6           0.000194760    0.000454204   -0.000198067
     19        1           0.000164419    0.000430077    0.000619435
     20        8           0.000404334    0.000357877   -0.000624645
     21        6           0.000462534    0.000239329    0.000783598
     22        7          -0.000875382   -0.000661310   -0.000124120
     23        1           0.000164018   -0.000363441    0.000382240
     24        8           0.000022351   -0.000034571    0.000344139
     25        1          -0.000345434   -0.000370280   -0.000105333
     26        1          -0.000026919    0.000065179   -0.000509501
     27       29          -0.000077540   -0.000102035   -0.000451767
     28       17           0.000078719    0.000023502   -0.000005263
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001353846 RMS     0.000337366
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 17:09:34 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001545849 RMS     0.000302392
 Search for a local minimum.
 Step number  39 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30239D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0  0  0  0 -1
 ITU=  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00046   0.00127   0.00236   0.00273   0.00291
     Eigenvalues ---    0.00439   0.00569   0.01198   0.01340   0.01530
     Eigenvalues ---    0.02149   0.02450   0.02749   0.03333   0.03753
     Eigenvalues ---    0.03936   0.03974   0.04284   0.04421   0.04666
     Eigenvalues ---    0.04811   0.04899   0.04972   0.05155   0.05352
     Eigenvalues ---    0.05439   0.05568   0.06018   0.06281   0.06437
     Eigenvalues ---    0.06890   0.07450   0.08993   0.09927   0.11041
     Eigenvalues ---    0.11726   0.12925   0.13240   0.13674   0.15374
     Eigenvalues ---    0.15593   0.16045   0.16143   0.16968   0.17248
     Eigenvalues ---    0.17673   0.18092   0.19191   0.20288   0.21839
     Eigenvalues ---    0.23359   0.24085   0.24813   0.27812   0.28750
     Eigenvalues ---    0.30143   0.32335   0.33304   0.33883   0.35795
     Eigenvalues ---    0.36037   0.36065   0.36256   0.36292   0.36439
     Eigenvalues ---    0.36947   0.37069   0.38094   0.44492   0.47636
     Eigenvalues ---    0.48061   0.49040   0.52354   0.55688   0.56510
     Eigenvalues ---    0.86382   0.86515   2.26267
 RFO step:  Lambda=-1.87235051D-04 EMin= 4.57037078D-04
 Quintic linear search produced a step of  0.18652.
 Iteration  1 RMS(Cart)=  0.02382825 RMS(Int)=  0.00030231
 Iteration  2 RMS(Cart)=  0.00037527 RMS(Int)=  0.00005102
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00005102
 ITry= 1 IFail=0 DXMaxC= 8.77D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88847   0.00006  -0.00006   0.00033   0.00027   2.88875
    R2        2.04844   0.00008   0.00001   0.00020   0.00021   2.04866
    R3        2.05007  -0.00009   0.00001  -0.00015  -0.00015   2.04992
    R4        2.05088   0.00008  -0.00007   0.00005  -0.00003   2.05086
    R5        2.85891   0.00016   0.00009  -0.00062  -0.00053   2.85837
    R6        2.77975   0.00010   0.00009  -0.00078  -0.00070   2.77905
    R7        2.05288   0.00020  -0.00005   0.00060   0.00055   2.05343
    R8        2.30493   0.00029  -0.00005   0.00005   0.00000   2.30493
    R9        2.46058  -0.00023  -0.00001  -0.00016  -0.00017   2.46041
   R10        3.80461  -0.00009  -0.00023   0.00428   0.00405   3.80866
   R11        1.81504  -0.00019  -0.00005  -0.00030  -0.00035   1.81469
   R12        1.91140  -0.00008   0.00001  -0.00022  -0.00020   1.91120
   R13        1.90708   0.00013  -0.00001   0.00046   0.00045   1.90753
   R14        2.05668  -0.00020   0.00003  -0.00038  -0.00034   2.05633
   R15        2.88514  -0.00058   0.00001  -0.00163  -0.00162   2.88352
   R16        3.87146  -0.00003   0.00029   0.00183   0.00206   3.87352
   R17        2.87464   0.00031   0.00028   0.00096   0.00123   2.87587
   R18        2.77904   0.00064   0.00002   0.00257   0.00255   2.78159
   R19        2.04929  -0.00006   0.00000  -0.00016  -0.00015   2.04913
   R20        2.05086   0.00015   0.00006   0.00014   0.00020   2.05106
   R21        2.05140   0.00026  -0.00001   0.00058   0.00056   2.05196
   R22        1.91443  -0.00043  -0.00003  -0.00212  -0.00202   1.91241
   R23        3.04823  -0.00006   0.00002   0.00011   0.00018   3.04841
   R24        2.28789  -0.00017   0.00003  -0.00040  -0.00036   2.28753
   R25        4.23923   0.00047   0.00039   0.00475   0.00516   4.24439
   R26        2.48012   0.00006  -0.00008   0.00041   0.00033   2.48044
   R27        1.90884   0.00017   0.00005   0.00005   0.00005   1.90889
   R28        3.86592  -0.00005   0.00007   0.00151   0.00158   3.86750
   R29        1.81170   0.00007  -0.00003  -0.00008  -0.00011   1.81159
   R30        4.30953  -0.00005  -0.00150  -0.00382  -0.00532   4.30421
    A1        1.94164  -0.00005   0.00026  -0.00112  -0.00086   1.94078
    A2        1.90365  -0.00002   0.00012  -0.00010   0.00002   1.90367
    A3        1.93354   0.00003  -0.00066   0.00090   0.00024   1.93378
    A4        1.88201   0.00004  -0.00006   0.00012   0.00007   1.88208
    A5        1.89697   0.00003   0.00019   0.00079   0.00098   1.89795
    A6        1.90502  -0.00002   0.00016  -0.00061  -0.00045   1.90457
    A7        1.92220  -0.00035  -0.00017  -0.00196  -0.00213   1.92006
    A8        1.93659   0.00021  -0.00030   0.00008  -0.00022   1.93637
    A9        1.91135   0.00014   0.00034   0.00102   0.00135   1.91270
   A10        1.86918   0.00023  -0.00004  -0.00223  -0.00227   1.86690
   A11        1.89630  -0.00002   0.00019   0.00084   0.00103   1.89734
   A12        1.92749  -0.00023  -0.00002   0.00219   0.00217   1.92966
   A13        2.11747   0.00112  -0.00012   0.00086   0.00073   2.11821
   A14        2.09293  -0.00062   0.00026  -0.00097  -0.00071   2.09222
   A15        2.07232  -0.00050  -0.00015   0.00017   0.00002   2.07234
   A16        2.03384   0.00061  -0.00057  -0.00149  -0.00206   2.03178
   A17        1.99162  -0.00024   0.00029  -0.00157  -0.00127   1.99035
   A18        1.92159  -0.00003   0.00008   0.00081   0.00088   1.92247
   A19        1.91348   0.00046   0.00014   0.00204   0.00218   1.91566
   A20        1.84363  -0.00020  -0.00013  -0.00082  -0.00095   1.84267
   A21        1.90780  -0.00025  -0.00036  -0.00562  -0.00604   1.90176
   A22        2.30096  -0.00022   0.00036  -0.01554  -0.01533   2.28563
   A23        1.83996   0.00001  -0.00028  -0.00183  -0.00208   1.83787
   A24        1.88633  -0.00016  -0.00003  -0.00406  -0.00397   1.88236
   A25        1.53170   0.00057   0.00079  -0.00071   0.00017   1.53187
   A26        1.98613  -0.00024   0.00027  -0.00207  -0.00184   1.98429
   A27        1.94892   0.00050   0.00028   0.00645   0.00666   1.95558
   A28        1.88228   0.00013  -0.00055   0.02451   0.02395   1.90623
   A29        1.88928   0.00010   0.00007   0.00649   0.00654   1.89582
   A30        1.90103   0.00028  -0.00002   0.00107   0.00104   1.90206
   A31        1.97090  -0.00155  -0.00018  -0.01121  -0.01139   1.95951
   A32        1.93694   0.00021   0.00022   0.00329   0.00352   1.94045
   A33        1.86457   0.00049  -0.00017   0.00048   0.00029   1.86485
   A34        1.89952  -0.00022  -0.00016  -0.00126  -0.00142   1.89810
   A35        1.88845   0.00083   0.00029   0.00774   0.00805   1.89650
   A36        1.16221   0.00036   0.00000   0.00039   0.00036   1.16258
   A37        1.96900  -0.00013  -0.00022  -0.00288  -0.00317   1.96583
   A38        2.13569   0.00009  -0.00002   0.00263   0.00254   2.13823
   A39        2.06666   0.00014   0.00005  -0.00092  -0.00083   2.06582
   A40        2.08007  -0.00022  -0.00004  -0.00164  -0.00164   2.07843
   A41        1.91056   0.00022   0.00011   0.00007   0.00017   1.91073
   A42        2.02692  -0.00026  -0.00045  -0.00190  -0.00251   2.02441
   A43        1.77229   0.00024   0.00046   0.01140   0.01205   1.78433
   A44        1.97858  -0.00010  -0.00025  -0.01041  -0.01066   1.96792
   A45        1.98402   0.00032  -0.00001   0.00249   0.00248   1.98650
   A46        1.65308  -0.00024  -0.00272   0.00634   0.00366   1.65673
   A47        1.62997   0.00028   0.00018   0.00185   0.00214   1.63211
   A48        1.33924   0.00021   0.00023   0.00529   0.00547   1.34472
   A49        1.89978   0.00000   0.00420  -0.02631  -0.02217   1.87762
   A50        1.61444   0.00012   0.00025   0.00442   0.00485   1.61930
   A51        2.99232  -0.00003  -0.00249   0.01163   0.00913   3.00145
   A52        3.19944   0.00041  -0.00091   0.01434   0.01340   3.21284
    D1       -1.02329   0.00009  -0.00079  -0.01136  -0.01215  -1.03544
    D2       -3.08986  -0.00012  -0.00045  -0.00740  -0.00785  -3.09771
    D3        1.06106  -0.00006  -0.00045  -0.01090  -0.01135   1.04971
    D4       -3.09708   0.00008  -0.00095  -0.01077  -0.01172  -3.10880
    D5        1.11953  -0.00012  -0.00062  -0.00681  -0.00742   1.11211
    D6       -1.01274  -0.00006  -0.00062  -0.01030  -0.01093  -1.02366
    D7        1.08887   0.00010  -0.00082  -0.01051  -0.01133   1.07754
    D8       -0.97770  -0.00010  -0.00048  -0.00655  -0.00703  -0.98473
    D9       -3.10997  -0.00004  -0.00049  -0.01005  -0.01053  -3.12050
   D10       -1.82353   0.00018   0.00166   0.00484   0.00649  -1.81703
   D11        1.28508   0.00022   0.00121   0.00686   0.00807   1.29315
   D12        0.28401   0.00038   0.00118   0.00244   0.00362   0.28764
   D13       -2.89056   0.00042   0.00073   0.00446   0.00520  -2.88536
   D14        2.36618   0.00023   0.00124   0.00425   0.00549   2.37167
   D15       -0.80839   0.00027   0.00079   0.00627   0.00706  -0.80133
   D16       -2.51340  -0.00016  -0.00179  -0.02148  -0.02328  -2.53667
   D17       -0.49235  -0.00015  -0.00183  -0.02082  -0.02266  -0.51501
   D18        1.67141   0.00000  -0.00139  -0.01775  -0.01914   1.65227
   D19       -2.59073   0.00001  -0.00143  -0.01709  -0.01852  -2.60925
   D20       -0.39056   0.00001  -0.00159  -0.01865  -0.02023  -0.41079
   D21        1.63049   0.00002  -0.00162  -0.01799  -0.01962   1.61088
   D22       -0.04267   0.00088   0.00054   0.01671   0.01725  -0.02542
   D23        3.13152   0.00084   0.00097   0.01473   0.01570  -3.13596
   D24        0.07627  -0.00006   0.00031  -0.00229  -0.00198   0.07429
   D25       -3.09746   0.00001  -0.00012  -0.00031  -0.00043  -3.09789
   D26        1.59382  -0.00001  -0.01149  -0.01478  -0.02625   1.56757
   D27       -2.78265   0.00000  -0.00749  -0.04051  -0.04802  -2.83067
   D28       -1.11477   0.00000  -0.00136  -0.00015  -0.00150  -1.11627
   D29        0.95363  -0.00016  -0.00170  -0.00578  -0.00746   0.94617
   D30        3.07756  -0.00003  -0.00128  -0.00131  -0.00258   3.07498
   D31        1.22248  -0.00006  -0.00071  -0.01911  -0.01985   1.20263
   D32       -2.99231  -0.00022  -0.00105  -0.02474  -0.02581  -3.01812
   D33       -0.86838  -0.00009  -0.00063  -0.02026  -0.02093  -0.88931
   D34        3.11685   0.00031  -0.00093   0.00727   0.00632   3.12317
   D35       -1.09794   0.00015  -0.00127   0.00164   0.00036  -1.09758
   D36        1.02599   0.00028  -0.00085   0.00612   0.00525   1.03124
   D37        0.97155  -0.00004  -0.00145  -0.00484  -0.00625   0.96530
   D38        3.03995  -0.00020  -0.00179  -0.01047  -0.01221   3.02774
   D39       -1.11931  -0.00007  -0.00137  -0.00599  -0.00733  -1.12663
   D40       -0.01174  -0.00010   0.00200  -0.04720  -0.04497  -0.05671
   D41       -2.00402  -0.00022   0.00161  -0.03313  -0.03152  -2.03554
   D42        2.28413  -0.00017   0.00111  -0.03321  -0.03223   2.25190
   D43        1.81793  -0.00009  -0.00326   0.01082   0.00763   1.82557
   D44       -1.28114  -0.00015  -0.00290   0.00873   0.00587  -1.27527
   D45       -2.37486  -0.00053  -0.00373   0.00149  -0.00221  -2.37707
   D46        0.80925  -0.00059  -0.00338  -0.00060  -0.00397   0.80528
   D47       -0.70681   0.00010  -0.00298   0.01154   0.00871  -0.69810
   D48        2.47730   0.00004  -0.00263   0.00945   0.00695   2.48425
   D49       -0.19726   0.00004  -0.00312   0.01339   0.01022  -0.18704
   D50        2.98685  -0.00002  -0.00277   0.01130   0.00846   2.99531
   D51        0.64283  -0.00020   0.00147  -0.04194  -0.04052   0.60231
   D52       -1.62500  -0.00005   0.00212  -0.02561  -0.02352  -1.64852
   D53       -1.45612  -0.00010   0.00176  -0.03628  -0.03451  -1.49063
   D54        2.55924   0.00005   0.00241  -0.01996  -0.01751   2.54173
   D55        2.62752  -0.00022   0.00117  -0.04286  -0.04169   2.58583
   D56        0.35969  -0.00006   0.00181  -0.02654  -0.02469   0.33500
   D57       -0.04208  -0.00003   0.00270   0.00375   0.00653  -0.03555
   D58        3.05668   0.00004   0.00235   0.00588   0.00832   3.06500
   D59       -2.89442   0.00045  -0.00205   0.00010  -0.00203  -2.89644
   D60        0.18933   0.00004  -0.00114  -0.01423  -0.01543   0.17390
   D61        1.72700   0.00024  -0.00183  -0.00109  -0.00299   1.72401
   D62       -0.00959  -0.00039  -0.00171  -0.02579  -0.02749  -0.03708
   D63       -3.11006  -0.00045  -0.00136  -0.02792  -0.02929  -3.13935
   D64       -0.30137   0.00006  -0.00053   0.02288   0.02233  -0.27904
   D65       -2.19997   0.00009  -0.00478   0.05114   0.04637  -2.15360
   D66        1.77563  -0.00017  -0.00017   0.03067   0.03044   1.80607
   D67       -0.12296  -0.00014  -0.00442   0.05893   0.05447  -0.06849
   D68       -2.53624   0.00007  -0.00002   0.03457   0.03449  -2.50175
   D69        1.84835   0.00010  -0.00427   0.06283   0.05852   1.90687
         Item               Value     Threshold  Converged?
 Maximum Force            0.001546     0.000450     NO 
 RMS     Force            0.000302     0.000300     NO 
 Maximum Displacement     0.087695     0.001800     NO 
 RMS     Displacement     0.023722     0.001200     NO 
 Predicted change in Energy=-9.495328D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 17:09:38 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.909486    2.078908    1.337513
      2          6           0       -4.004894    1.013687    1.290805
      3          1           0       -1.956402    1.648826    1.623763
      4          1           0       -3.172890    2.825952    2.078645
      5          1           0       -2.798705    2.560350    0.371208
      6          6           0       -3.636495   -0.064343    0.295793
      7          8           0       -4.167353   -0.124446   -0.800694
      8          8           0       -2.710593   -0.930684    0.591332
      9          1           0       -2.365783   -0.845690    1.483545
     10          7           0       -5.281434    1.591538    0.844449
     11          1           0       -4.113801    0.559818    2.272081
     12          1           0       -6.052809    1.138661    1.316397
     13          1           0       -5.329972    2.562537    1.115990
     14          1           0       -6.044753    4.679032   -0.831240
     15          6           0       -6.093647    4.151488   -1.781718
     16          1           0       -7.848940    5.166719   -2.466351
     17          1           0       -6.383766    6.012137   -2.884247
     18          6           0       -6.825842    5.024770   -2.796419
     19          1           0       -7.273741    2.590996   -2.393142
     20          8           0       -4.155863    2.760556   -2.049877
     21          6           0       -4.647048    3.861907   -2.155225
     22          7           0       -6.785085    2.872368   -1.552784
     23          1           0       -7.497960    2.996290   -0.847919
     24          8           0       -3.897066    4.858597   -2.563931
     25          1           0       -6.836926    4.560491   -3.777947
     26          1           0       -4.361322    5.695589   -2.618047
     27         29           0       -5.583671    1.256187   -1.187957
     28         17           0       -6.463703    0.070668   -2.922302
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528658   0.000000
     3  H    1.084103   2.170388   0.000000
     4  H    1.084773   2.144115   1.752821   0.000000
     5  H    1.085267   2.166268   1.763305   1.768022   0.000000
     6  C    2.491435   1.512586   2.742474   3.427433   2.756192
     7  O    3.317970   2.386652   3.729717   4.240801   3.233370
     8  O    3.107087   2.438249   2.878991   4.066710   3.499076
     9  H    2.978290   2.486185   2.531771   3.806115   3.609130
    10  N    2.471190   1.470612   3.415619   2.737330   2.706751
    11  H    2.152075   1.086629   2.502124   2.461320   3.056947
    12  H    3.281004   2.051884   4.139479   3.423727   3.674748
    13  H    2.478250   2.045807   3.531809   2.376783   2.638564
    14  H    4.614546   4.700941   5.650115   4.488757   4.058512
    15  C    4.915697   4.863032   5.914171   5.018992   4.245404
    16  H    6.957166   6.792686   7.989155   6.928321   6.352147
    17  H    6.735293   6.933585   7.678684   6.715043   5.946889
    18  C    6.411345   6.383724   7.392324   6.476505   5.685513
    19  H    5.764264   5.171530   6.730327   6.071990   5.260087
    20  O    3.673216   3.772864   4.423709   4.244433   2.782735
    21  C    4.289222   4.516618   5.139849   4.601304   3.390174
    22  N    4.899353   4.389778   5.907934   5.122244   4.437378
    23  H    5.164474   4.550424   6.215604   5.224943   4.874352
    24  O    4.891140   5.445543   5.621884   5.119530   3.886306
    25  H    6.910208   6.803857   7.840649   7.122742   6.125625
    26  H    5.552896   6.109531   6.336630   5.630817   4.605121
    27  Cu   3.769102   2.948830   4.606193   4.352782   3.447879
    28  Cl   5.900128   4.968430   6.593410   6.590183   5.520682
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219716   0.000000
     8  O    1.301993   2.170232   0.000000
     9  H    1.906821   2.997264   0.960292   0.000000
    10  N    2.397664   2.625314   3.610388   3.853510   0.000000
    11  H    2.126762   3.148497   2.648681   2.377564   2.113279
    12  H    2.885728   3.103620   3.997289   4.190435   1.011361
    13  H    3.231267   3.499319   4.397614   4.531834   1.009420
    14  H    5.437786   5.157418   6.679016   7.029622   3.594886
    15  C    5.303478   4.791307   6.550183   7.037805   3.756300
    16  H    7.262103   6.657696   8.539928   9.045205   5.507758
    17  H    7.388083   6.849185   8.589216   9.069266   5.887275
    18  C    6.755204   6.129021   7.992470   8.524817   5.237194
    19  H    5.245069   4.422574   6.490889   7.136354   3.930674
    20  O    3.708364   3.143855   4.763407   5.356721   3.318228
    21  C    4.737525   4.237437   5.853406   6.372306   3.815110
    22  N    4.685630   4.049574   5.971761   6.524835   3.106158
    23  H    5.058306   4.564445   6.357001   6.821713   3.122567
    24  O    5.699232   5.292709   6.699192   7.160012   4.920081
    25  H    6.944581   6.159488   8.140653   8.769333   5.709709
    26  H    6.495587   6.100262   7.545364   7.974556   5.447817
    27  Cu   2.781511   2.015458   4.025276   4.680769   2.081941
    28  Cl   4.285729   3.132493   5.237764   6.086390   4.230747
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.237888   0.000000
    13  H    2.612758   1.609372   0.000000
    14  H    5.507005   4.140849   2.963472   0.000000
    15  C    5.766557   4.321702   3.391854   1.088164   0.000000
    16  H    7.591280   5.810380   5.095108   2.483247   2.140203
    17  H    7.840169   6.442492   5.386290   2.471222   2.182145
    18  C    7.278781   5.710926   4.858720   2.142793   1.525893
    19  H    5.989592   4.166609   4.011614   2.882679   2.049779
    20  O    4.850190   4.190555   3.382375   2.955255   2.400335
    21  C    5.548800   4.630809   3.585470   2.091461   1.521846
    22  N    5.207037   3.431351   3.055438   2.081526   1.471952
    23  H    5.208006   3.197422   2.957237   2.223445   2.044152
    24  O    6.474063   5.791553   4.568033   2.765325   2.436561
    25  H    7.747492   6.186768   5.496667   3.053632   2.169026
    26  H    7.095827   6.253524   4.969640   2.657068   2.466707
    27  Cu   3.823259   2.550625   2.660655   3.472134   2.999233
    28  Cl   5.722144   4.390446   4.878787   5.077900   4.253347
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742442   0.000000
    18  C    1.084355   1.085375   0.000000
    19  H    2.640182   3.568955   2.507289   0.000000
    20  O    4.427402   4.028958   3.579494   3.141296   0.000000
    21  C    3.471520   2.858523   2.551573   2.927684   1.210510
    22  N    2.688948   3.433948   2.486187   1.012006   2.678135
    23  H    2.730068   3.805705   2.891907   1.613149   3.559478
    24  O    3.965069   2.759880   2.942685   4.071009   2.175546
    25  H    1.764078   1.763896   1.085852   2.446917   3.662525
    26  H    3.530751   2.064303   2.560405   4.262776   2.996572
    27  Cu   4.696595   5.112399   4.281631   2.467899   2.246034
    28  Cl   5.300614   5.942129   4.968915   2.699672   3.650034
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.431733   0.000000
    23  H    3.253620   1.010140   0.000000
    24  O    1.312594   3.648037   4.402195   0.000000
    25  H    2.813683   2.793527   3.386555   3.194602   0.000000
    26  H    1.912650   3.870399   4.500896   0.958654   2.960141
    27  Cu   2.933028   2.046591   2.609232   4.208954   4.381452
    28  Cl   4.273422   3.135026   3.732562   5.444292   4.585840
                   26         27         28
    26  H    0.000000
    27  Cu   4.821575   0.000000
    28  Cl   6.012679   2.277689   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.43D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.102598    2.471046   -0.186843
      2          6           0       -2.364423    1.100959   -0.812229
      3          1           0       -2.975014    2.831923    0.346013
      4          1           0       -1.876121    3.182468   -0.973811
      5          1           0       -1.266263    2.426132    0.503325
      6          6           0       -2.728036    0.101835    0.263621
      7          8           0       -1.928925   -0.735257    0.648851
      8          8           0       -3.903494    0.148573    0.821564
      9          1           0       -4.490939    0.806415    0.441679
     10          7           0       -1.159322    0.590125   -1.482661
     11          1           0       -3.190400    1.172917   -1.514614
     12          1           0       -1.416105    0.062428   -2.306342
     13          1           0       -0.602241    1.362173   -1.818116
     14          1           0        2.296491    1.547762   -1.230681
     15          6           0        2.476439    0.719967   -0.547692
     16          1           0        4.329777    0.138599   -1.446369
     17          1           0        4.538549    1.349094   -0.210562
     18          6           0        3.977627    0.457309   -0.471567
     19          1           0        2.216300   -1.299249   -0.785785
     20          8           0        0.813294    0.706520    1.183023
     21          6           0        1.863200    1.151361    0.776639
     22          7           0        1.735841   -0.448687   -1.050094
     23          1           0        1.732528   -0.436582   -2.060156
     24          8           0        2.479349    2.074108    1.477924
     25          1           0        4.203731   -0.319686    0.252471
     26          1           0        3.301514    2.373506    1.086231
     27         29           0       -0.127924   -0.738632   -0.255835
     28         17           0        0.379841   -2.843179    0.451925
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6844820      0.3888446      0.3001205
 Leave Link  202 at Thu Jul 15 17:09:38 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.2943425492 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2162
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    291.080 Ang**2
 GePol: Cavity volume                                =    304.850 Ang**3
 Leave Link  301 at Thu Jul 15 17:09:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.02D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 17:09:40 2021, MaxMem=  4294967296 cpu:        29.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 17:09:40 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001358   -0.000131   -0.000908 Ang=  -0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04953869020    
 Leave Link  401 at Thu Jul 15 17:10:00 2021, MaxMem=  4294967296 cpu:       270.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14022732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2162.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.11D-15 for   1676    170.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2162.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.63D-08 for   1514   1496.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    477.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.34D-15 for   1348    320.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    320.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.84D-16 for   2130     33.
 E= -2747.58383283942    
 DIIS: error= 2.82D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58383283942     IErMin= 1 ErrMin= 2.82D-03
 ErrMax= 2.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-02 BMatP= 1.77D-02
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.469 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.91D-03 MaxDP=3.98D-01              OVMax= 6.02D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.41D-03    CP:  1.04D+00
 E= -2747.58543194711     Delta-E=       -0.001599107691 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58543194711     IErMin= 2 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 1.77D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com: -0.262D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.261D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.01D-04 MaxDP=2.44D-02 DE=-1.60D-03 OVMax= 1.40D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  1.04D+00  1.01D+00
 E= -2747.58549125900     Delta-E=       -0.000059311888 Rises=F Damp=F
 DIIS: error= 9.50D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58549125900     IErMin= 3 ErrMin= 9.50D-05
 ErrMax= 9.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 1.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.253D+00 0.758D+00
 Coeff:     -0.110D-01 0.253D+00 0.758D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=3.07D-02 DE=-5.93D-05 OVMax= 6.84D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.04D+00  1.08D+00  6.81D-01
 E= -2747.58549539078     Delta-E=       -0.000004131773 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58549539078     IErMin= 3 ErrMin= 9.50D-05
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 3.41D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.272D-03-0.114D+00 0.510D+00 0.604D+00
 Coeff-En:   0.000D+00 0.000D+00 0.180D+00 0.820D+00
 Coeff:     -0.271D-03-0.114D+00 0.510D+00 0.604D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.59D-05 MaxDP=1.01D-02 DE=-4.13D-06 OVMax= 4.32D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  1.04D+00  1.05D+00  9.57D-01  6.38D-01
 E= -2747.58549935790     Delta-E=       -0.000003967129 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58549935790     IErMin= 5 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-03-0.614D-01 0.179D+00 0.241D+00 0.641D+00
 Coeff:      0.448D-03-0.614D-01 0.179D+00 0.241D+00 0.641D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.45D-03 DE=-3.97D-06 OVMax= 2.71D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.12D-06    CP:  1.04D+00  1.06D+00  9.46D-01  6.91D-01  1.09D+00
 E= -2747.58550003093     Delta-E=       -0.000000673030 Rises=F Damp=F
 DIIS: error= 2.33D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58550003093     IErMin= 6 ErrMin= 2.33D-05
 ErrMax= 2.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.147D-01-0.790D-01-0.955D-01 0.879D-01 0.107D+01
 Coeff:      0.106D-03 0.147D-01-0.790D-01-0.955D-01 0.879D-01 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=2.31D-03 DE=-6.73D-07 OVMax= 4.57D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.57D-06    CP:  1.04D+00  1.06D+00  9.53D-01  6.60D-01  1.47D+00
                    CP:  2.04D+00
 E= -2747.58550087944     Delta-E=       -0.000000848504 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58550087944     IErMin= 7 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 4.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-03 0.394D-01-0.123D+00-0.162D+00-0.366D+00 0.252D+00
 Coeff-Com:  0.136D+01
 Coeff:     -0.232D-03 0.394D-01-0.123D+00-0.162D+00-0.366D+00 0.252D+00
 Coeff:      0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=4.59D-03 DE=-8.49D-07 OVMax= 7.15D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.34D-06    CP:  1.04D+00  1.06D+00  9.39D-01  6.56D-01  2.03D+00
                    CP:  3.00D+00  2.04D+00
 E= -2747.58550199091     Delta-E=       -0.000001111473 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58550199091     IErMin= 8 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 3.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-03 0.292D-02 0.259D-01 0.227D-01-0.240D+00-0.990D+00
 Coeff-Com:  0.566D+00 0.161D+01
 Coeff:     -0.213D-03 0.292D-02 0.259D-01 0.227D-01-0.240D+00-0.990D+00
 Coeff:      0.566D+00 0.161D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.21D-05 MaxDP=6.49D-03 DE=-1.11D-06 OVMax= 1.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.05D+00  1.07D+00  9.18D-01  6.28D-01  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58550327906     Delta-E=       -0.000001288153 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58550327906     IErMin= 9 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-04-0.340D-01 0.129D+00 0.160D+00 0.174D+00-0.899D+00
 Coeff-Com: -0.864D+00 0.104D+01 0.129D+01
 Coeff:      0.688D-04-0.340D-01 0.129D+00 0.160D+00 0.174D+00-0.899D+00
 Coeff:     -0.864D+00 0.104D+01 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=6.43D-03 DE=-1.29D-06 OVMax= 1.30D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  1.05D+00  1.07D+00  8.96D-01  5.85D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00
 E= -2747.58550396926     Delta-E=       -0.000000690198 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58550396926     IErMin=10 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-04-0.121D-01 0.360D-01 0.492D-01 0.109D+00-0.779D-01
 Coeff-Com: -0.430D+00 0.383D-03 0.450D+00 0.876D+00
 Coeff:      0.693D-04-0.121D-01 0.360D-01 0.492D-01 0.109D+00-0.779D-01
 Coeff:     -0.430D+00 0.383D-03 0.450D+00 0.876D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.19D-03 DE=-6.90D-07 OVMax= 3.23D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  1.05D+00  1.08D+00  8.92D-01  5.84D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
 E= -2747.58550401550     Delta-E=       -0.000000046242 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58550401550     IErMin=11 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 1.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05 0.328D-02-0.147D-01-0.162D-01-0.832D-02 0.134D+00
 Coeff-Com:  0.565D-01-0.171D+00-0.123D+00 0.165D+00 0.973D+00
 Coeff:      0.209D-05 0.328D-02-0.147D-01-0.162D-01-0.832D-02 0.134D+00
 Coeff:      0.565D-01-0.171D+00-0.123D+00 0.165D+00 0.973D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=4.14D-04 DE=-4.62D-08 OVMax= 6.74D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.05D+00  1.08D+00  8.90D-01  5.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.27D+00
 E= -2747.58550402074     Delta-E=       -0.000000005238 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58550402074     IErMin=12 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.292D-02-0.988D-02-0.128D-01-0.192D-01 0.492D-01
 Coeff-Com:  0.871D-01-0.492D-01-0.106D+00-0.101D+00 0.261D+00 0.898D+00
 Coeff:     -0.110D-04 0.292D-02-0.988D-02-0.128D-01-0.192D-01 0.492D-01
 Coeff:      0.871D-01-0.492D-01-0.106D+00-0.101D+00 0.261D+00 0.898D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.84D-07 MaxDP=7.87D-05 DE=-5.24D-09 OVMax= 2.83D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.23D-07    CP:  1.05D+00  1.08D+00  8.90D-01  5.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.36D+00  1.35D+00
 E= -2747.58550402332     Delta-E=       -0.000000002576 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58550402332     IErMin=13 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-05-0.197D-02 0.919D-02 0.973D-02 0.477D-02-0.879D-01
 Coeff-Com: -0.301D-01 0.112D+00 0.737D-01-0.124D+00-0.634D+00 0.860D-01
 Coeff-Com:  0.158D+01
 Coeff:     -0.250D-05-0.197D-02 0.919D-02 0.973D-02 0.477D-02-0.879D-01
 Coeff:     -0.301D-01 0.112D+00 0.737D-01-0.124D+00-0.634D+00 0.860D-01
 Coeff:      0.158D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.74D-04 DE=-2.58D-09 OVMax= 6.35D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  1.05D+00  1.08D+00  8.89D-01  5.93D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.44D+00  1.57D+00  2.31D+00
 E= -2747.58550402708     Delta-E=       -0.000000003762 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58550402708     IErMin=14 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04-0.331D-02 0.117D-01 0.150D-01 0.191D-01-0.689D-01
 Coeff-Com: -0.894D-01 0.765D-01 0.117D+00 0.633D-01-0.423D+00-0.863D+00
 Coeff-Com:  0.417D+00 0.173D+01
 Coeff:      0.100D-04-0.331D-02 0.117D-01 0.150D-01 0.191D-01-0.689D-01
 Coeff:     -0.894D-01 0.765D-01 0.117D+00 0.633D-01-0.423D+00-0.863D+00
 Coeff:      0.417D+00 0.173D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.25D-06 MaxDP=3.71D-04 DE=-3.76D-09 OVMax= 1.00D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  1.05D+00  1.08D+00  8.88D-01  6.00D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.47D+00  1.42D+00  3.00D+00  3.00D+00
 E= -2747.58550403062     Delta-E=       -0.000000003538 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58550403062     IErMin=15 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 6.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-05-0.303D-03 0.809D-04 0.646D-03 0.582D-02 0.141D-01
 Coeff-Com: -0.173D-01-0.252D-01 0.907D-02 0.836D-01 0.141D+00-0.379D+00
 Coeff-Com: -0.574D+00 0.634D+00 0.111D+01
 Coeff:      0.485D-05-0.303D-03 0.809D-04 0.646D-03 0.582D-02 0.141D-01
 Coeff:     -0.173D-01-0.252D-01 0.907D-02 0.836D-01 0.141D+00-0.379D+00
 Coeff:     -0.574D+00 0.634D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.02D-04 DE=-3.54D-09 OVMax= 5.88D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  1.05D+00  1.08D+00  8.88D-01  6.04D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.47D+00  9.49D-01  3.00D+00  3.00D+00  2.43D+00
 E= -2747.58550403149     Delta-E=       -0.000000000877 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58550403149     IErMin=16 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.943D-06 0.104D-02-0.411D-02-0.532D-02-0.305D-02 0.323D-01
 Coeff-Com:  0.241D-01-0.429D-01-0.382D-01 0.230D-01 0.239D+00 0.975D-01
 Coeff-Com: -0.477D+00-0.274D+00 0.622D+00 0.806D+00
 Coeff:     -0.943D-06 0.104D-02-0.411D-02-0.532D-02-0.305D-02 0.323D-01
 Coeff:      0.241D-01-0.429D-01-0.382D-01 0.230D-01 0.239D+00 0.975D-01
 Coeff:     -0.477D+00-0.274D+00 0.622D+00 0.806D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.07D-07 MaxDP=1.06D-04 DE=-8.77D-10 OVMax= 2.47D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.24D-08    CP:  1.05D+00  1.08D+00  8.88D-01  6.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.46D+00  6.14D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00
 E= -2747.58550403168     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 4.46D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58550403168     IErMin=17 ErrMin= 4.46D-08
 ErrMax= 4.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 7.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-06 0.250D-03-0.822D-03-0.122D-02-0.128D-02 0.468D-02
 Coeff-Com:  0.722D-02-0.547D-02-0.910D-02-0.627D-02 0.309D-01 0.715D-01
 Coeff-Com: -0.211D-01-0.141D+00-0.313D-01 0.155D+00 0.948D+00
 Coeff:     -0.810D-06 0.250D-03-0.822D-03-0.122D-02-0.128D-02 0.468D-02
 Coeff:      0.722D-02-0.547D-02-0.910D-02-0.627D-02 0.309D-01 0.715D-01
 Coeff:     -0.211D-01-0.141D+00-0.313D-01 0.155D+00 0.948D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-07 MaxDP=3.59D-05 DE=-1.84D-10 OVMax= 4.60D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.31D-08    CP:  1.05D+00  1.08D+00  8.88D-01  6.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.45D+00  4.94D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.78D+00
 E= -2747.58550403166     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 3.42D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58550403168     IErMin=18 ErrMin= 3.42D-08
 ErrMax= 3.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 5.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-07-0.157D-03 0.651D-03 0.792D-03 0.397D-03-0.542D-02
 Coeff-Com: -0.337D-02 0.731D-02 0.573D-02-0.540D-02-0.401D-01-0.766D-02
 Coeff-Com:  0.887D-01 0.295D-01-0.128D+00-0.134D+00 0.202D+00 0.989D+00
 Coeff:      0.499D-07-0.157D-03 0.651D-03 0.792D-03 0.397D-03-0.542D-02
 Coeff:     -0.337D-02 0.731D-02 0.573D-02-0.540D-02-0.401D-01-0.766D-02
 Coeff:      0.887D-01 0.295D-01-0.128D+00-0.134D+00 0.202D+00 0.989D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.44D-08 MaxDP=1.20D-05 DE= 2.09D-11 OVMax= 1.25D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.05D+00  1.08D+00  8.88D-01  6.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.45D+00  4.52D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.11D+00  1.37D+00
 E= -2747.58550403162     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58550403168     IErMin=19 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-06-0.690D-04 0.241D-03 0.327D-03 0.360D-03-0.159D-02
 Coeff-Com: -0.181D-02 0.179D-02 0.257D-02 0.882D-03-0.105D-01-0.170D-01
 Coeff-Com:  0.127D-01 0.336D-01-0.207D-02-0.445D-01-0.212D+00 0.577D-01
 Coeff-Com:  0.118D+01
 Coeff:      0.179D-06-0.690D-04 0.241D-03 0.327D-03 0.360D-03-0.159D-02
 Coeff:     -0.181D-02 0.179D-02 0.257D-02 0.882D-03-0.105D-01-0.170D-01
 Coeff:      0.127D-01 0.336D-01-0.207D-02-0.445D-01-0.212D+00 0.577D-01
 Coeff:      0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.08D-08 MaxDP=2.31D-06 DE= 3.27D-11 OVMax= 5.19D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.06D-09    CP:  1.05D+00  1.08D+00  8.88D-01  6.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.45D+00  4.40D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  2.20D+00  1.51D+00  1.65D+00
 E= -2747.58550403164     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 7.19D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58550403168     IErMin=20 ErrMin= 7.19D-09
 ErrMax= 7.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 3.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-07 0.459D-04-0.185D-03-0.224D-03-0.128D-03 0.152D-02
 Coeff-Com:  0.976D-03-0.200D-02-0.167D-02 0.132D-02 0.110D-01 0.330D-02
 Coeff-Com: -0.236D-01-0.990D-02 0.329D-01 0.380D-01-0.446D-01-0.260D+00
 Coeff-Com: -0.476D-01 0.130D+01
 Coeff:     -0.300D-07 0.459D-04-0.185D-03-0.224D-03-0.128D-03 0.152D-02
 Coeff:      0.976D-03-0.200D-02-0.167D-02 0.132D-02 0.110D-01 0.330D-02
 Coeff:     -0.236D-01-0.990D-02 0.329D-01 0.380D-01-0.446D-01-0.260D+00
 Coeff:     -0.476D-01 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=1.90D-06 DE=-1.18D-11 OVMax= 3.15D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58550403163     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 5.71D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58550403168     IErMin=20 ErrMin= 5.71D-09
 ErrMax= 5.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-14 BMatP= 1.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-04-0.110D-03-0.140D-03-0.118D-03 0.832D-03 0.688D-03
 Coeff-Com: -0.102D-02-0.110D-02 0.229D-03 0.578D-02 0.470D-02-0.105D-01
 Coeff-Com: -0.103D-01 0.113D-01 0.218D-01 0.333D-01-0.920D-01-0.275D+00
 Coeff-Com:  0.399D+00 0.912D+00
 Coeff:      0.289D-04-0.110D-03-0.140D-03-0.118D-03 0.832D-03 0.688D-03
 Coeff:     -0.102D-02-0.110D-02 0.229D-03 0.578D-02 0.470D-02-0.105D-01
 Coeff:     -0.103D-01 0.113D-01 0.218D-01 0.333D-01-0.920D-01-0.275D+00
 Coeff:      0.399D+00 0.912D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.93D-06 DE= 4.55D-12 OVMax= 1.65D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.75D-09    CP:  1.00D+00
 E= -2747.58550403165     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 4.91D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58550403168     IErMin=20 ErrMin= 4.91D-09
 ErrMax= 4.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 5.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-05 0.408D-05-0.360D-04-0.154D-03 0.439D-04 0.272D-03
 Coeff-Com:  0.488D-04-0.511D-03-0.157D-02 0.106D-02 0.486D-02-0.885D-03
 Coeff-Com: -0.865D-02-0.716D-02 0.302D-01 0.805D-01-0.548D-01-0.465D+00
 Coeff-Com:  0.150D+00 0.127D+01
 Coeff:      0.588D-05 0.408D-05-0.360D-04-0.154D-03 0.439D-04 0.272D-03
 Coeff:      0.488D-04-0.511D-03-0.157D-02 0.106D-02 0.486D-02-0.885D-03
 Coeff:     -0.865D-02-0.716D-02 0.302D-01 0.805D-01-0.548D-01-0.465D+00
 Coeff:      0.150D+00 0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=2.15D-06 DE=-1.36D-11 OVMax= 2.46D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.34D-09    CP:  1.00D+00  1.71D+00
 E= -2747.58550403158     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 4.06D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58550403168     IErMin=20 ErrMin= 4.06D-09
 ErrMax= 4.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 3.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.82D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.86D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.97D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.00D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.02D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.172D-04 0.756D-05-0.257D-03-0.853D-03 0.473D-03 0.158D-02
 Coeff-Com:  0.438D-03-0.249D-02-0.199D-01 0.423D-02 0.127D+00-0.121D-01
 Coeff-Com: -0.530D+00-0.434D+00 0.187D+01
 Coeff:      0.172D-04 0.756D-05-0.257D-03-0.853D-03 0.473D-03 0.158D-02
 Coeff:      0.438D-03-0.249D-02-0.199D-01 0.423D-02 0.127D+00-0.121D-01
 Coeff:     -0.530D+00-0.434D+00 0.187D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.04D-09 MaxDP=1.05D-06 DE= 6.18D-11 OVMax= 3.15D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.59D-09    CP:  1.00D+00  1.79D+00  3.00D+00
 E= -2747.58550403154     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 2.82D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58550403168     IErMin=16 ErrMin= 2.82D-09
 ErrMax= 2.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-15 BMatP= 1.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.49D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.111D-03 0.102D-03-0.141D-02-0.899D-03 0.293D-02 0.209D-02
 Coeff-Com: -0.125D-02-0.248D-01-0.311D-01 0.668D-01 0.239D+00-0.171D+00
 Coeff-Com: -0.849D+00 0.190D+00 0.158D+01
 Coeff:      0.111D-03 0.102D-03-0.141D-02-0.899D-03 0.293D-02 0.209D-02
 Coeff:     -0.125D-02-0.248D-01-0.311D-01 0.668D-01 0.239D+00-0.171D+00
 Coeff:     -0.849D+00 0.190D+00 0.158D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.35D-09 MaxDP=5.76D-07 DE= 4.64D-11 OVMax= 3.60D-07

 Error on total polarization charges =  0.01463
 SCF Done:  E(UBHandHLYP) =  -2747.58550403     A.U. after   24 cycles
            NFock= 24  Conv=0.54D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739148132144D+03 PE=-9.663663320996D+03 EE= 2.598635342271D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 17:15:12 2021, MaxMem=  4294967296 cpu:      4373.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12358392D+03


 **** Warning!!: The largest beta MO coefficient is  0.12583529D+03

 Leave Link  801 at Thu Jul 15 17:15:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 17:15:15 2021, MaxMem=  4294967296 cpu:        45.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 17:15:15 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 17:20:23 2021, MaxMem=  4294967296 cpu:      4545.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.64D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.33D+00 5.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.78D-01 1.69D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-03 6.22D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-05 4.80D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-07 4.61D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-09 5.88D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-11 4.48D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-15 3.25D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.91D-15 3.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 17:42:37 2021, MaxMem=  4294967296 cpu:     19066.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Thu Jul 15 17:42:54 2021, MaxMem=  4294967296 cpu:       235.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 17:42:54 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 17:47:05 2021, MaxMem=  4294967296 cpu:      3512.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.16059255D-01 5.53338114D+00-4.89916758D+00
 Polarizability= 1.69315077D+02-2.42964352D+00 1.61016330D+02
                -4.39713607D+00-5.08712909D+00 1.34697389D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000025897   -0.000017139    0.000001872
      2        6          -0.000054915   -0.000036484    0.000019087
      3        1          -0.000020648    0.000001929    0.000003154
      4        1          -0.000008662   -0.000035674   -0.000028374
      5        1           0.000046123   -0.000001826    0.000047703
      6        6           0.000088703    0.000067653   -0.000009142
      7        8          -0.000131545   -0.000088470    0.000038784
      8        8          -0.000003195    0.000012106   -0.000008964
      9        1          -0.000005895    0.000000115    0.000067672
     10        7          -0.000079927    0.000064589   -0.000086121
     11        1           0.000011199   -0.000012834   -0.000014310
     12        1          -0.000004018   -0.000104259   -0.000054766
     13        1           0.000049070   -0.000116419    0.000252997
     14        1           0.000030254   -0.000060259   -0.000012170
     15        6          -0.000006967    0.000029760   -0.000085627
     16        1          -0.000010769   -0.000044045   -0.000016822
     17        1          -0.000018721   -0.000006176    0.000071526
     18        6           0.000036862    0.000067973    0.000041696
     19        1           0.000031655    0.000039650    0.000089244
     20        8           0.000091653    0.000108685    0.000174768
     21        6          -0.000049074    0.000035002   -0.000195415
     22        7           0.000063099   -0.000036988   -0.000051745
     23        1          -0.000117576    0.000035458   -0.000076823
     24        8          -0.000001390    0.000002579   -0.000033899
     25        1           0.000051316    0.000024855   -0.000005083
     26        1          -0.000039848    0.000066893   -0.000012405
     27       29           0.000041786    0.000030959   -0.000104124
     28       17          -0.000014467   -0.000027634   -0.000012711
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000252997 RMS     0.000065009
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 17:47:05 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001237277 RMS     0.000151082
 Search for a local minimum.
 Step number  40 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15108D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.52D-05 DEPred=-9.50D-05 R= 7.92D-01
 TightC=F SS=  1.41D+00  RLast= 1.88D-01 DXNew= 1.0607D+00 5.6280D-01
 Trust test= 7.92D-01 RLast= 1.88D-01 DXMaxT set to 6.31D-01
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0  0  0  0
 ITU= -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1  0
     Eigenvalues ---   -0.00056   0.00101   0.00186   0.00240   0.00257
     Eigenvalues ---    0.00407   0.00670   0.01170   0.01360   0.01551
     Eigenvalues ---    0.02082   0.02424   0.02718   0.03331   0.03775
     Eigenvalues ---    0.03888   0.03969   0.04282   0.04436   0.04608
     Eigenvalues ---    0.04755   0.04842   0.05005   0.05118   0.05255
     Eigenvalues ---    0.05428   0.05684   0.06071   0.06224   0.06464
     Eigenvalues ---    0.06928   0.07561   0.09095   0.09980   0.11304
     Eigenvalues ---    0.11536   0.12596   0.13288   0.13422   0.15344
     Eigenvalues ---    0.15581   0.16047   0.16086   0.17235   0.17287
     Eigenvalues ---    0.17756   0.18053   0.19271   0.20291   0.21835
     Eigenvalues ---    0.23203   0.24010   0.25139   0.27824   0.28394
     Eigenvalues ---    0.30270   0.32071   0.33545   0.33754   0.35822
     Eigenvalues ---    0.35973   0.36026   0.36225   0.36270   0.36416
     Eigenvalues ---    0.36940   0.37011   0.38169   0.45187   0.47647
     Eigenvalues ---    0.48067   0.48975   0.52424   0.55747   0.56488
     Eigenvalues ---    0.86446   0.86645   2.31052
 Eigenvalue     1 is  -5.62D-04 should be greater than     0.000000 Eigenvector:
                          D45       D40       D43       D46       D44
   1                   -0.25262   0.25160  -0.24869  -0.24314  -0.23922
                          D49       D54       D52       D47       D50
   1                   -0.23342   0.22546   0.22510  -0.22493  -0.22394
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.94697682D-04 EMin=-5.62499253D-04
 I=     1 Eig=   -5.62D-04 Dot1=  8.13D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  8.13D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.93D-05.
 Quintic linear search produced a step of -0.01552.
 Iteration  1 RMS(Cart)=  0.09150828 RMS(Int)=  0.00278134
 Iteration  2 RMS(Cart)=  0.00496358 RMS(Int)=  0.00068753
 Iteration  3 RMS(Cart)=  0.00000687 RMS(Int)=  0.00068752
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00068752
 ITry= 1 IFail=0 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88875   0.00004   0.00000   0.00005   0.00005   2.88879
    R2        2.04866  -0.00001   0.00000  -0.00011  -0.00011   2.04854
    R3        2.04992  -0.00005   0.00000   0.00006   0.00007   2.04999
    R4        2.05086  -0.00003   0.00000   0.00008   0.00008   2.05093
    R5        2.85837  -0.00006   0.00001  -0.00025  -0.00024   2.85814
    R6        2.77905  -0.00008   0.00001  -0.00057  -0.00056   2.77849
    R7        2.05343  -0.00001  -0.00001   0.00015   0.00014   2.05357
    R8        2.30493   0.00023   0.00000   0.00017   0.00017   2.30509
    R9        2.46041   0.00000   0.00000  -0.00033  -0.00033   2.46008
   R10        3.80866   0.00017  -0.00006   0.00013   0.00007   3.80873
   R11        1.81469   0.00007   0.00001  -0.00005  -0.00004   1.81464
   R12        1.91120   0.00002   0.00000   0.00001   0.00001   1.91121
   R13        1.90753  -0.00003  -0.00001  -0.00044  -0.00044   1.90708
   R14        2.05633  -0.00004   0.00001   0.00143   0.00143   2.05776
   R15        2.88352  -0.00006   0.00003  -0.00570  -0.00568   2.87784
   R16        3.87352  -0.00004  -0.00003   0.00140   0.00079   3.87431
   R17        2.87587  -0.00006  -0.00002   0.00134   0.00057   2.87644
   R18        2.78159   0.00003  -0.00004  -0.00192  -0.00339   2.77820
   R19        2.04913   0.00000   0.00000  -0.00058  -0.00057   2.04856
   R20        2.05106  -0.00003   0.00000   0.00014   0.00014   2.05120
   R21        2.05196   0.00000  -0.00001  -0.00042  -0.00043   2.05153
   R22        1.91241  -0.00004   0.00003   0.00100   0.00249   1.91491
   R23        3.04841  -0.00003   0.00000   0.00224   0.00257   3.05099
   R24        2.28753   0.00009   0.00001   0.00036   0.00050   2.28804
   R25        4.24439   0.00016  -0.00008   0.02196   0.02286   4.26725
   R26        2.48044   0.00003  -0.00001  -0.00091  -0.00091   2.47953
   R27        1.90889   0.00005   0.00000   0.00046   0.00029   1.90918
   R28        3.86750   0.00007  -0.00002  -0.00534  -0.00527   3.86223
   R29        1.81159   0.00007   0.00000   0.00082   0.00082   1.81242
   R30        4.30421   0.00002   0.00008  -0.00318  -0.00310   4.30111
    A1        1.94078  -0.00001   0.00001  -0.00021  -0.00019   1.94059
    A2        1.90367   0.00000   0.00000   0.00007   0.00007   1.90374
    A3        1.93378   0.00007   0.00000  -0.00033  -0.00033   1.93345
    A4        1.88208   0.00000   0.00000   0.00052   0.00052   1.88260
    A5        1.89795  -0.00004  -0.00002  -0.00003  -0.00004   1.89791
    A6        1.90457  -0.00002   0.00001  -0.00001   0.00000   1.90457
    A7        1.92006  -0.00008   0.00003  -0.00080  -0.00077   1.91929
    A8        1.93637   0.00006   0.00000  -0.00073  -0.00073   1.93563
    A9        1.91270   0.00003  -0.00002   0.00055   0.00053   1.91324
   A10        1.86690   0.00015   0.00004  -0.00105  -0.00101   1.86589
   A11        1.89734  -0.00008  -0.00002   0.00123   0.00121   1.89855
   A12        1.92966  -0.00009  -0.00003   0.00080   0.00076   1.93043
   A13        2.11821   0.00073  -0.00001  -0.00029  -0.00031   2.11790
   A14        2.09222  -0.00045   0.00001   0.00000   0.00001   2.09224
   A15        2.07234  -0.00027   0.00000   0.00027   0.00027   2.07261
   A16        2.03178   0.00124   0.00003  -0.00091  -0.00088   2.03090
   A17        1.99035  -0.00003   0.00002  -0.00026  -0.00024   1.99011
   A18        1.92247  -0.00004  -0.00001   0.00103   0.00102   1.92349
   A19        1.91566  -0.00029  -0.00003   0.00062   0.00059   1.91624
   A20        1.84267   0.00006   0.00001  -0.00040  -0.00039   1.84229
   A21        1.90176  -0.00001   0.00009  -0.00294  -0.00375   1.89801
   A22        2.28563  -0.00002   0.00024   0.03307   0.03138   2.31701
   A23        1.83787   0.00001   0.00003  -0.00441  -0.00400   1.83388
   A24        1.88236  -0.00001   0.00006  -0.00311  -0.00161   1.88075
   A25        1.53187   0.00002   0.00000   0.03626   0.03801   1.56988
   A26        1.98429  -0.00001   0.00003   0.00741   0.00870   1.99300
   A27        1.95558   0.00003  -0.00010   0.00901   0.00832   1.96390
   A28        1.90623   0.00001  -0.00037  -0.05944  -0.06104   1.84519
   A29        1.89582   0.00000  -0.00010  -0.00729  -0.00893   1.88690
   A30        1.90206  -0.00001  -0.00002   0.00478   0.00476   1.90682
   A31        1.95951  -0.00004   0.00018  -0.00844  -0.00826   1.95125
   A32        1.94045   0.00000  -0.00005   0.00321   0.00315   1.94360
   A33        1.86485   0.00002   0.00000  -0.00549  -0.00550   1.85936
   A34        1.89810   0.00001   0.00002  -0.00130  -0.00130   1.89680
   A35        1.89650   0.00002  -0.00012   0.00702   0.00691   1.90341
   A36        1.16258   0.00002  -0.00001  -0.00139  -0.00124   1.16134
   A37        1.96583   0.00005   0.00005  -0.00270  -0.00441   1.96142
   A38        2.13823  -0.00005  -0.00004  -0.00818  -0.01082   2.12741
   A39        2.06582  -0.00005   0.00001   0.00558   0.00687   2.07270
   A40        2.07843   0.00009   0.00003   0.00240   0.00375   2.08217
   A41        1.91073  -0.00003   0.00000  -0.00053   0.00066   1.91139
   A42        2.02441   0.00008   0.00004  -0.00941  -0.01251   2.01190
   A43        1.78433   0.00000  -0.00019   0.01153   0.01322   1.79755
   A44        1.96792   0.00000   0.00017  -0.00250  -0.00128   1.96664
   A45        1.98650   0.00000  -0.00004  -0.00039  -0.00043   1.98607
   A46        1.65673   0.00021  -0.00006   0.00212   0.00221   1.65895
   A47        1.63211  -0.00019  -0.00003   0.00263   0.00260   1.63471
   A48        1.34472  -0.00008  -0.00008  -0.00623  -0.00662   1.33809
   A49        1.87762  -0.00003   0.00034  -0.00371  -0.00320   1.87441
   A50        1.61930  -0.00006  -0.00008   0.00229   0.00250   1.62180
   A51        3.00145   0.00013  -0.00014  -0.00411  -0.00441   2.99704
   A52        3.21284  -0.00023  -0.00021   0.00437   0.00442   3.21726
    D1       -1.03544   0.00010   0.00019  -0.00024  -0.00005  -1.03548
    D2       -3.09771  -0.00008   0.00012   0.00202   0.00214  -3.09557
    D3        1.04971  -0.00003   0.00018   0.00112   0.00130   1.05101
    D4       -3.10880   0.00010   0.00018  -0.00080  -0.00061  -3.10942
    D5        1.11211  -0.00008   0.00012   0.00146   0.00157   1.11368
    D6       -1.02366  -0.00003   0.00017   0.00056   0.00073  -1.02293
    D7        1.07754   0.00009   0.00018  -0.00063  -0.00046   1.07708
    D8       -0.98473  -0.00009   0.00011   0.00162   0.00173  -0.98300
    D9       -3.12050  -0.00004   0.00016   0.00073   0.00089  -3.11961
   D10       -1.81703  -0.00009  -0.00010   0.00872   0.00862  -1.80841
   D11        1.29315   0.00002  -0.00013   0.00803   0.00790   1.30105
   D12        0.28764   0.00003  -0.00006   0.00675   0.00669   0.29433
   D13       -2.88536   0.00014  -0.00008   0.00605   0.00597  -2.87939
   D14        2.37167  -0.00004  -0.00009   0.00777   0.00769   2.37935
   D15       -0.80133   0.00007  -0.00011   0.00707   0.00697  -0.79437
   D16       -2.53667  -0.00003   0.00036  -0.01043  -0.01007  -2.54674
   D17       -0.51501  -0.00014   0.00035  -0.00996  -0.00961  -0.52461
   D18        1.65227  -0.00007   0.00030  -0.00839  -0.00809   1.64418
   D19       -2.60925  -0.00018   0.00029  -0.00792  -0.00763  -2.61688
   D20       -0.41079  -0.00001   0.00031  -0.00968  -0.00937  -0.42016
   D21        1.61088  -0.00013   0.00030  -0.00921  -0.00891   1.60197
   D22       -0.02542   0.00033  -0.00027  -0.00083  -0.00110  -0.02653
   D23       -3.13596   0.00022  -0.00024  -0.00014  -0.00038  -3.13634
   D24        0.07429  -0.00004   0.00003  -0.00156  -0.00153   0.07276
   D25       -3.09789   0.00008   0.00001  -0.00224  -0.00224  -3.10012
   D26        1.56757   0.00030   0.00041   0.00086   0.00117   1.56874
   D27       -2.83067   0.00027   0.00075  -0.00240  -0.00156  -2.83223
   D28       -1.11627  -0.00002   0.00002  -0.02970  -0.02962  -1.14589
   D29        0.94617  -0.00002   0.00012  -0.03856  -0.03838   0.90779
   D30        3.07498  -0.00002   0.00004  -0.03316  -0.03306   3.04192
   D31        1.20263  -0.00003   0.00031   0.02125   0.02118   1.22381
   D32       -3.01812  -0.00003   0.00040   0.01240   0.01242  -3.00570
   D33       -0.88931  -0.00003   0.00032   0.01780   0.01774  -0.87157
   D34        3.12317  -0.00001  -0.00010  -0.02674  -0.02740   3.09577
   D35       -1.09758  -0.00002  -0.00001  -0.03560  -0.03616  -1.13373
   D36        1.03124  -0.00001  -0.00008  -0.03020  -0.03084   1.00040
   D37        0.96530  -0.00002   0.00010  -0.02991  -0.02893   0.93636
   D38        3.02774  -0.00003   0.00019  -0.03877  -0.03770   2.99004
   D39       -1.12663  -0.00002   0.00011  -0.03337  -0.03238  -1.15901
   D40       -0.05671   0.00002   0.00070   0.15096   0.15355   0.09684
   D41       -2.03554   0.00003   0.00049   0.11029   0.10946  -1.92608
   D42        2.25190   0.00003   0.00050   0.09599   0.09497   2.34687
   D43        1.82557  -0.00002  -0.00012  -0.14922  -0.14868   1.67688
   D44       -1.27527  -0.00004  -0.00009  -0.14353  -0.14331  -1.41858
   D45       -2.37707  -0.00004   0.00003  -0.15157  -0.15106  -2.52813
   D46        0.80528  -0.00006   0.00006  -0.14589  -0.14570   0.65958
   D47       -0.69810  -0.00002  -0.00014  -0.13496  -0.13349  -0.83159
   D48        2.48425  -0.00003  -0.00011  -0.12928  -0.12813   2.35612
   D49       -0.18704  -0.00001  -0.00016  -0.14005  -0.14079  -0.32783
   D50        2.99531  -0.00003  -0.00013  -0.13437  -0.13543   2.85989
   D51        0.60231   0.00005   0.00063   0.12308   0.12355   0.72586
   D52       -1.64852   0.00000   0.00037   0.13506   0.13520  -1.51331
   D53       -1.49063   0.00005   0.00054   0.12330   0.12422  -1.36641
   D54        2.54173   0.00001   0.00027   0.13527   0.13587   2.67760
   D55        2.58583   0.00005   0.00065   0.11271   0.11370   2.69952
   D56        0.33500   0.00001   0.00038   0.12469   0.12534   0.46035
   D57       -0.03555   0.00003  -0.00010   0.08587   0.08603   0.05048
   D58        3.06500   0.00005  -0.00013   0.08022   0.08071  -3.13748
   D59       -2.89644  -0.00026   0.00003  -0.00290  -0.00314  -2.89958
   D60        0.17390  -0.00003   0.00024  -0.00727  -0.00756   0.16635
   D61        1.72401  -0.00012   0.00005  -0.00594  -0.00622   1.71779
   D62       -0.03708  -0.00002   0.00043  -0.05131  -0.05078  -0.08787
   D63       -3.13935  -0.00003   0.00045  -0.04556  -0.04521   3.09863
   D64       -0.27904   0.00001  -0.00035  -0.06979  -0.06963  -0.34866
   D65       -2.15360   0.00003  -0.00072  -0.06559  -0.06590  -2.21950
   D66        1.80607   0.00002  -0.00047  -0.06461  -0.06542   1.74065
   D67       -0.06849   0.00003  -0.00085  -0.06041  -0.06170  -0.13019
   D68       -2.50175  -0.00002  -0.00054  -0.05823  -0.05831  -2.56006
   D69        1.90687  -0.00001  -0.00091  -0.05403  -0.05458   1.85229
         Item               Value     Threshold  Converged?
 Maximum Force            0.001237     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.463365     0.001800     NO 
 RMS     Displacement     0.092375     0.001200     NO 
 Predicted change in Energy=-1.820134D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 17:47:09 2021, MaxMem=  4294967296 cpu:        56.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.939630    2.111633    1.324779
      2          6           0       -4.024831    1.035423    1.293394
      3          1           0       -1.985077    1.696783    1.627889
      4          1           0       -3.215958    2.872828    2.046606
      5          1           0       -2.825594    2.572012    0.348593
      6          6           0       -3.637765   -0.060275    0.325323
      7          8           0       -4.152773   -0.143982   -0.777256
      8          8           0       -2.712237   -0.915977    0.650755
      9          1           0       -2.379451   -0.810597    1.545330
     10          7           0       -5.301595    1.591445    0.821657
     11          1           0       -4.138674    0.603016    2.283842
     12          1           0       -6.074623    1.137141    1.289525
     13          1           0       -5.365328    2.565634    1.077293
     14          1           0       -5.954936    4.552269   -0.773774
     15          6           0       -6.059540    4.113018   -1.764666
     16          1           0       -7.825111    5.205042   -2.287468
     17          1           0       -6.364124    6.079676   -2.639045
     18          6           0       -6.812258    5.091212   -2.656710
     19          1           0       -7.202527    2.573851   -2.491205
     20          8           0       -4.134144    2.727699   -2.087148
     21          6           0       -4.636875    3.821076   -2.220443
     22          7           0       -6.763578    2.831122   -1.614869
     23          1           0       -7.516498    2.935357   -0.949328
     24          8           0       -3.922345    4.799196   -2.724789
     25          1           0       -6.853779    4.739125   -3.682814
     26          1           0       -4.408467    5.619275   -2.829714
     27         29           0       -5.570127    1.222355   -1.209057
     28         17           0       -6.422107    0.007556   -2.934976
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528684   0.000000
     3  H    1.084043   2.170227   0.000000
     4  H    1.084808   2.144215   1.753133   0.000000
     5  H    1.085308   2.166085   1.763262   1.768084   0.000000
     6  C    2.490680   1.512460   2.741406   3.426926   2.754831
     7  O    3.313316   2.386411   3.724519   4.237093   3.225765
     8  O    3.110055   2.438002   2.882719   4.069051   3.502887
     9  H    2.983600   2.485667   2.539547   3.810333   3.615697
    10  N    2.470345   1.470314   3.414733   2.737211   2.704788
    11  H    2.152541   1.086703   2.502914   2.461652   3.057174
    12  H    3.283147   2.052317   4.141507   3.428957   3.674288
    13  H    2.480197   2.045770   3.533293   2.377757   2.642213
    14  H    4.410521   4.512947   5.448079   4.275169   3.869613
    15  C    4.825355   4.792010   5.826566   4.914247   4.159203
    16  H    6.818022   6.682097   7.857729   6.742975   6.235129
    17  H    6.571486   6.810349   7.522801   6.492314   5.809551
    18  C    6.302967   6.310506   7.292573   6.322640   5.592111
    19  H    5.740006   5.175683   6.705070   6.047631   5.217470
    20  O    3.667103   3.782038   4.413930   4.236986   2.769363
    21  C    4.286192   4.525651   5.133646   4.596291   3.382432
    22  N    4.876656   4.379870   5.885259   5.098406   4.407951
    23  H    5.176660   4.564131   6.226776   5.241582   4.880697
    24  O    4.958601   5.506568   5.685401   5.193851   3.950809
    25  H    6.877518   6.817844   7.820720   7.038683   6.097121
    26  H    5.632127   6.177289   6.413189   5.722198   4.678989
    27  Cu   3.759076   2.947057   4.596295   4.343445   3.432245
    28  Cl   5.890696   4.968154   6.584866   6.580679   5.503923
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219803   0.000000
     8  O    1.301820   2.170331   0.000000
     9  H    1.906503   2.997240   0.960268   0.000000
    10  N    2.396426   2.624504   3.608483   3.851290   0.000000
    11  H    2.127596   3.150957   2.647458   2.374567   2.113614
    12  H    2.881278   3.099414   3.991110   4.184903   1.011368
    13  H    3.231923   3.500237   4.398004   4.531386   1.009185
    14  H    5.277580   5.030167   6.515067   6.850012   3.426183
    15  C    5.258271   4.767891   6.506112   6.981483   3.690782
    16  H    7.216931   6.661746   8.499500   8.974044   5.393780
    17  H    7.342990   6.862233   8.549750   8.992356   5.766250
    18  C    6.745942   6.165425   7.989732   8.493425   5.160378
    19  H    5.251568   4.430038   6.497193   7.142140   3.943820
    20  O    3.720108   3.156377   4.774338   5.365946   3.333941
    21  C    4.748055   4.247215   5.864102   6.381960   3.829815
    22  N    4.679233   4.045879   5.965498   6.516866   3.100137
    23  H    5.063903   4.563616   6.361916   6.829696   3.138197
    24  O    5.744443   5.317988   6.746989   7.216939   4.976874
    25  H    7.031511   6.291457   8.240896   8.840391   5.710290
    26  H    6.542593   6.123161   7.596077   8.037485   5.509410
    27  Cu   2.780914   2.015496   4.024786   4.679739   2.081379
    28  Cl   4.287973   3.135059   5.241519   6.089793   4.228066
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.240949   0.000000
    13  H    2.610040   1.608955   0.000000
    14  H    5.314548   3.991820   2.778634   0.000000
    15  C    5.692123   4.264289   3.309540   1.088921   0.000000
    16  H    7.460921   5.692707   4.933419   2.492977   2.140813
    17  H    7.692935   6.320295   5.211262   2.445330   2.173719
    18  C    7.190342   5.634852   4.734441   2.137968   1.522889
    19  H    6.006035   4.198836   4.013670   2.901756   2.050198
    20  O    4.860026   4.206811   3.399377   2.892973   2.393795
    21  C    5.558121   4.646559   3.603032   2.089205   1.522149
    22  N    5.201396   3.432162   3.045213   2.079348   1.470159
    23  H    5.225218   3.213262   2.978493   2.254706   2.043132
    24  O    6.537669   5.844456   4.639701   2.828225   2.441368
    25  H    7.751140   6.189146   5.440419   3.050466   2.168436
    26  H    7.168271   6.311398   5.050249   2.785132   2.475719
    27  Cu   3.825309   2.550430   2.659650   3.380218   2.983983
    28  Cl   5.727539   4.386698   4.874305   5.054054   4.284379
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.738698   0.000000
    18  C    1.084052   1.085448   0.000000
    19  H    2.711510   3.607711   2.552804   0.000000
    20  O    4.449786   4.063638   3.617028   3.098694   0.000000
    21  C    3.476305   2.874002   2.556533   2.865563   1.210777
    22  N    2.686027   3.429519   2.489138   1.013326   2.673512
    23  H    2.652796   3.750979   2.838805   1.614512   3.574644
    24  O    3.948106   2.758490   2.905427   3.970682   2.177739
    25  H    1.762825   1.768132   1.085623   2.495991   3.740107
    26  H    3.484118   2.018148   2.467184   4.146803   2.997978
    27  Cu   4.702097   5.125315   4.313541   2.476928   2.258129
    28  Cl   5.422319   6.079603   5.106193   2.718797   3.654144
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.422724   0.000000
    23  H    3.269933   1.010296   0.000000
    24  O    1.312111   3.630130   4.420870   0.000000
    25  H    2.809982   2.815139   3.341365   3.084594   0.000000
    26  H    1.912303   3.846583   4.516540   0.959090   2.735324
    27  Cu   2.940614   2.043804   2.605800   4.219765   4.487193
    28  Cl   4.270895   3.135572   3.703041   5.408586   4.809714
                   26         27         28
    26  H    0.000000
    27  Cu   4.827928   0.000000
    28  Cl   5.962988   2.276050   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.025550    2.508310   -0.158065
      2          6           0       -2.326394    1.157738   -0.807927
      3          1           0       -2.889493    2.887284    0.375911
      4          1           0       -1.771579    3.225236   -0.931579
      5          1           0       -1.195417    2.425181    0.536096
      6          6           0       -2.727378    0.153590    0.249634
      7          8           0       -1.953822   -0.708704    0.631705
      8          8           0       -3.907116    0.223015    0.795652
      9          1           0       -4.472566    0.902022    0.419712
     10          7           0       -1.132768    0.620163   -1.477325
     11          1           0       -3.144611    1.267046   -1.514678
     12          1           0       -1.399008    0.106275   -2.306723
     13          1           0       -0.553032    1.379042   -1.803610
     14          1           0        2.152781    1.549828   -1.195156
     15          6           0        2.438624    0.719335   -0.551474
     16          1           0        4.247598    0.260445   -1.600336
     17          1           0        4.463067    1.495473   -0.395615
     18          6           0        3.952338    0.560014   -0.601212
     19          1           0        2.221097   -1.312190   -0.721473
     20          8           0        0.828141    0.662026    1.218643
     21          6           0        1.894137    1.078795    0.823757
     22          7           0        1.730383   -0.479001   -1.024499
     23          1           0        1.744267   -0.502597   -2.034424
     24          8           0        2.579861    1.904963    1.577990
     25          1           0        4.294069   -0.192560    0.102656
     26          1           0        3.427534    2.155634    1.205878
     27         29           0       -0.144564   -0.744844   -0.255709
     28         17           0        0.310187   -2.867699    0.427733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6803856      0.3879441      0.3010228
 Leave Link  202 at Thu Jul 15 17:47:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.3106584696 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2149
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.39D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.19%
 GePol: Cavity surface area                          =    289.972 Ang**2
 GePol: Cavity volume                                =    304.503 Ang**3
 Leave Link  301 at Thu Jul 15 17:47:10 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.00D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 17:47:11 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 17:47:11 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999922   -0.009048   -0.001258    0.008556 Ang=  -1.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04976598182    
 Leave Link  401 at Thu Jul 15 17:47:35 2021, MaxMem=  4294967296 cpu:       318.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13854603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    478.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.25D-15 for   2141   2073.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    499.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.95D-11 for    848    810.
 E= -2747.56919201565    
 DIIS: error= 6.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56919201565     IErMin= 1 ErrMin= 6.18D-03
 ErrMax= 6.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-02 BMatP= 9.10D-02
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.39D-03 MaxDP=1.68D-01              OVMax= 2.30D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.21D-03    CP:  9.88D-01
 E= -2747.58472130670     Delta-E=       -0.015529291048 Rises=F Damp=F
 DIIS: error= 6.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58472130670     IErMin= 2 ErrMin= 6.12D-04
 ErrMax= 6.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 9.10D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03
 Coeff-Com: -0.473D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.470D-01 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.10D-04 MaxDP=3.33D-02 DE=-1.55D-02 OVMax= 7.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.74D-04    CP:  9.86D-01  1.10D+00
 E= -2747.58526514192     Delta-E=       -0.000543835216 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58526514192     IErMin= 3 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com: -0.256D-01 0.376D+00 0.650D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.255D-01 0.375D+00 0.651D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.39D-04 MaxDP=2.48D-02 DE=-5.44D-04 OVMax= 3.70D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.45D-04    CP:  9.88D-01  1.10D+00  7.52D-01
 E= -2747.58534753058     Delta-E=       -0.000082388669 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58534753058     IErMin= 4 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 4.77D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com:  0.880D-04-0.996D-01 0.324D+00 0.775D+00
 Coeff-En:   0.000D+00 0.000D+00 0.941D-01 0.906D+00
 Coeff:      0.879D-04-0.994D-01 0.324D+00 0.775D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.88D-05 MaxDP=4.16D-03 DE=-8.24D-05 OVMax= 1.94D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  9.88D-01  1.10D+00  9.01D-01  9.84D-01
 E= -2747.58537804763     Delta-E=       -0.000030517043 Rises=F Damp=F
 DIIS: error= 5.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58537804763     IErMin= 5 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 1.29D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-03-0.539D-01 0.117D+00 0.326D+00 0.610D+00
 Coeff:      0.819D-03-0.539D-01 0.117D+00 0.326D+00 0.610D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=2.04D-03 DE=-3.05D-05 OVMax= 6.99D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.87D-01  1.10D+00  9.11D-01  9.62D-01  8.44D-01
 E= -2747.58538071528     Delta-E=       -0.000002667654 Rises=F Damp=F
 DIIS: error= 4.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58538071528     IErMin= 6 ErrMin= 4.48D-05
 ErrMax= 4.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 6.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03 0.133D-01-0.554D-01-0.124D+00 0.112D+00 0.105D+01
 Coeff:      0.125D-03 0.133D-01-0.554D-01-0.124D+00 0.112D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=7.74D-04 DE=-2.67D-06 OVMax= 1.30D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.04D-06    CP:  9.87D-01  1.10D+00  9.25D-01  9.52D-01  9.60D-01
                    CP:  1.47D+00
 E= -2747.58538335059     Delta-E=       -0.000002635310 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58538335059     IErMin= 7 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-03 0.183D-01-0.438D-01-0.117D+00-0.159D+00 0.192D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.210D-03 0.183D-01-0.438D-01-0.117D+00-0.159D+00 0.192D+00
 Coeff:      0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=8.76D-04 DE=-2.64D-06 OVMax= 1.40D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  9.87D-01  1.10D+00  9.16D-01  9.83D-01  1.08D+00
                    CP:  1.79D+00  1.33D+00
 E= -2747.58538559328     Delta-E=       -0.000002242683 Rises=F Damp=F
 DIIS: error= 3.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58538559328     IErMin= 8 ErrMin= 3.52D-05
 ErrMax= 3.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03-0.177D-02 0.187D-01 0.352D-01-0.121D+00-0.563D+00
 Coeff-Com:  0.313D+00 0.132D+01
 Coeff:     -0.149D-03-0.177D-02 0.187D-01 0.352D-01-0.121D+00-0.563D+00
 Coeff:      0.313D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.91D-05 MaxDP=2.38D-03 DE=-2.24D-06 OVMax= 1.92D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.26D-06    CP:  9.87D-01  1.10D+00  9.33D-01  9.33D-01  1.03D+00
                    CP:  2.38D+00  2.65D+00  1.34D+00
 E= -2747.58538804082     Delta-E=       -0.000002447548 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58538804082     IErMin= 9 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 7.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.268D-01 0.763D-01 0.191D+00 0.107D+00-0.774D+00
 Coeff-Com: -0.121D+01 0.119D+01 0.145D+01
 Coeff:      0.159D-03-0.268D-01 0.763D-01 0.191D+00 0.107D+00-0.774D+00
 Coeff:     -0.121D+01 0.119D+01 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.39D-03 DE=-2.45D-06 OVMax= 3.48D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.95D-06    CP:  9.87D-01  1.10D+00  9.24D-01  9.52D-01  1.07D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2747.58539087804     Delta-E=       -0.000002837214 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58539087804     IErMin=10 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 5.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03-0.128D-01 0.282D-01 0.769D-01 0.120D+00-0.768D-01
 Coeff-Com: -0.812D+00-0.125D+00 0.759D+00 0.104D+01
 Coeff:      0.168D-03-0.128D-01 0.282D-01 0.769D-01 0.120D+00-0.768D-01
 Coeff:     -0.812D+00-0.125D+00 0.759D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.94D-03 DE=-2.84D-06 OVMax= 2.28D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.67D-06    CP:  9.87D-01  1.10D+00  9.34D-01  9.28D-01  1.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.92D+00
 E= -2747.58539161319     Delta-E=       -0.000000735154 Rises=F Damp=F
 DIIS: error= 3.78D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58539161319     IErMin=11 ErrMin= 3.78D-06
 ErrMax= 3.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04 0.170D-02-0.761D-02-0.169D-01 0.153D-01 0.151D+00
 Coeff-Com:  0.725D-02-0.300D+00-0.104D+00 0.364D+00 0.889D+00
 Coeff:      0.185D-04 0.170D-02-0.761D-02-0.169D-01 0.153D-01 0.151D+00
 Coeff:      0.725D-02-0.300D+00-0.104D+00 0.364D+00 0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=3.22D-04 DE=-7.35D-07 OVMax= 5.72D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  9.87D-01  1.10D+00  9.31D-01  9.34D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  2.17D+00
                    CP:  1.14D+00
 E= -2747.58539166155     Delta-E=       -0.000000048360 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58539166155     IErMin=12 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.219D-02-0.633D-02-0.158D-01-0.822D-02 0.677D-01
 Coeff-Com:  0.959D-01-0.104D+00-0.123D+00 0.203D-01 0.348D+00 0.723D+00
 Coeff:     -0.117D-04 0.219D-02-0.633D-02-0.158D-01-0.822D-02 0.677D-01
 Coeff:      0.959D-01-0.104D+00-0.123D+00 0.203D-01 0.348D+00 0.723D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.43D-07 MaxDP=6.21D-05 DE=-4.84D-08 OVMax= 7.82D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.21D-07    CP:  9.87D-01  1.10D+00  9.31D-01  9.35D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  2.19D+00
                    CP:  1.16D+00  1.08D+00
 E= -2747.58539166665     Delta-E=       -0.000000005096 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58539166665     IErMin=13 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 5.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05-0.740D-03 0.268D-02 0.624D-02-0.126D-02-0.430D-01
 Coeff-Com: -0.198D-01 0.738D-01 0.516D-01-0.781D-01-0.234D+00-0.145D+00
 Coeff-Com:  0.139D+01
 Coeff:     -0.162D-05-0.740D-03 0.268D-02 0.624D-02-0.126D-02-0.430D-01
 Coeff:     -0.198D-01 0.738D-01 0.516D-01-0.781D-01-0.234D+00-0.145D+00
 Coeff:      0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.96D-07 MaxDP=7.36D-05 DE=-5.10D-09 OVMax= 4.88D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  9.87D-01  1.10D+00  9.32D-01  9.34D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  2.16D+00
                    CP:  1.18D+00  1.06D+00  2.07D+00
 E= -2747.58539167223     Delta-E=       -0.000000005579 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58539167223     IErMin=14 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 2.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.177D-02 0.497D-02 0.125D-01 0.748D-02-0.493D-01
 Coeff-Com: -0.800D-01 0.787D-01 0.914D-01-0.133D-02-0.263D+00-0.573D+00
 Coeff-Com: -0.216D+00 0.199D+01
 Coeff:      0.106D-04-0.177D-02 0.497D-02 0.125D-01 0.748D-02-0.493D-01
 Coeff:     -0.800D-01 0.787D-01 0.914D-01-0.133D-02-0.263D+00-0.573D+00
 Coeff:     -0.216D+00 0.199D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.34D-04 DE=-5.58D-09 OVMax= 9.50D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.08D-07    CP:  9.87D-01  1.10D+00  9.32D-01  9.36D-01  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  2.11D+00
                    CP:  1.18D+00  1.14D+00  3.00D+00  2.81D+00
 E= -2747.58539167990     Delta-E=       -0.000000007677 Rises=F Damp=F
 DIIS: error= 8.95D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58539167990     IErMin=15 ErrMin= 8.95D-07
 ErrMax= 8.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-05-0.287D-03 0.381D-03 0.133D-02 0.422D-02 0.909D-02
 Coeff-Com: -0.246D-01-0.149D-01 0.384D-02 0.582D-01 0.400D-01-0.161D+00
 Coeff-Com: -0.115D+01 0.938D+00 0.130D+01
 Coeff:      0.603D-05-0.287D-03 0.381D-03 0.133D-02 0.422D-02 0.909D-02
 Coeff:     -0.246D-01-0.149D-01 0.384D-02 0.582D-01 0.400D-01-0.161D+00
 Coeff:     -0.115D+01 0.938D+00 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.25D-04 DE=-7.68D-09 OVMax= 9.63D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.68D-07    CP:  9.87D-01  1.10D+00  9.32D-01  9.38D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  2.05D+00
                    CP:  1.18D+00  1.20D+00  3.00D+00  3.00D+00  2.51D+00
 E= -2747.58539168417     Delta-E=       -0.000000004267 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58539168417     IErMin=16 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 7.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-05 0.656D-03-0.208D-02-0.501D-02-0.127D-02 0.275D-01
 Coeff-Com:  0.233D-01-0.443D-01-0.394D-01 0.325D-01 0.142D+00 0.180D+00
 Coeff-Com: -0.566D+00-0.415D+00 0.769D+00 0.899D+00
 Coeff:     -0.152D-05 0.656D-03-0.208D-02-0.501D-02-0.127D-02 0.275D-01
 Coeff:      0.233D-01-0.443D-01-0.394D-01 0.325D-01 0.142D+00 0.180D+00
 Coeff:     -0.566D+00-0.415D+00 0.769D+00 0.899D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.72D-07 MaxDP=1.21D-04 DE=-4.27D-09 OVMax= 5.39D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.19D-07    CP:  9.87D-01  1.10D+00  9.32D-01  9.39D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.02D+00
                    CP:  1.18D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2747.58539168496     Delta-E=       -0.000000000787 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58539168496     IErMin=17 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 2.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05 0.246D-03-0.724D-03-0.176D-02-0.934D-03 0.737D-02
 Coeff-Com:  0.105D-01-0.119D-01-0.130D-01 0.296D-02 0.398D-01 0.782D-01
 Coeff-Com: -0.372D-01-0.256D+00 0.921D-01 0.293D+00 0.798D+00
 Coeff:     -0.125D-05 0.246D-03-0.724D-03-0.176D-02-0.934D-03 0.737D-02
 Coeff:      0.105D-01-0.119D-01-0.130D-01 0.296D-02 0.398D-01 0.782D-01
 Coeff:     -0.372D-01-0.256D+00 0.921D-01 0.293D+00 0.798D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=1.78D-05 DE=-7.87D-10 OVMax= 7.24D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.36D-08    CP:  9.87D-01  1.10D+00  9.32D-01  9.39D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.02D+00
                    CP:  1.18D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.27D+00
 E= -2747.58539168500     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 8.88D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58539168500     IErMin=18 ErrMin= 8.88D-08
 ErrMax= 8.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 3.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-06-0.137D-03 0.438D-03 0.107D-02 0.230D-03-0.609D-02
 Coeff-Com: -0.469D-02 0.104D-01 0.764D-02-0.778D-02-0.311D-01-0.356D-01
 Coeff-Com:  0.146D+00 0.719D-01-0.189D+00-0.204D+00 0.730D-01 0.117D+01
 Coeff:      0.229D-06-0.137D-03 0.438D-03 0.107D-02 0.230D-03-0.609D-02
 Coeff:     -0.469D-02 0.104D-01 0.764D-02-0.778D-02-0.311D-01-0.356D-01
 Coeff:      0.146D+00 0.719D-01-0.189D+00-0.204D+00 0.730D-01 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.98D-08 MaxDP=1.66D-05 DE=-4.37D-11 OVMax= 3.07D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.40D-08    CP:  9.87D-01  1.10D+00  9.32D-01  9.39D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.01D+00
                    CP:  1.18D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.39D+00  1.90D+00
 E= -2747.58539168501     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 7.72D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58539168501     IErMin=19 ErrMin= 7.72D-08
 ErrMax= 7.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 9.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-06-0.490D-04 0.141D-03 0.342D-03 0.229D-03-0.134D-02
 Coeff-Com: -0.221D-02 0.219D-02 0.246D-02-0.894D-04-0.735D-02-0.166D-01
 Coeff-Com:  0.234D-02 0.538D-01-0.118D-01-0.556D-01-0.190D+00-0.383D-01
 Coeff-Com:  0.126D+01
 Coeff:      0.275D-06-0.490D-04 0.141D-03 0.342D-03 0.229D-03-0.134D-02
 Coeff:     -0.221D-02 0.219D-02 0.246D-02-0.894D-04-0.735D-02-0.166D-01
 Coeff:      0.234D-02 0.538D-01-0.118D-01-0.556D-01-0.190D+00-0.383D-01
 Coeff:      0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.45D-05 DE=-9.09D-12 OVMax= 2.21D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  9.87D-01  1.10D+00  9.32D-01  9.39D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.01D+00
                    CP:  1.18D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  1.41D+00  2.57D+00  1.97D+00
 E= -2747.58539168503     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 6.51D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58539168503     IErMin=20 ErrMin= 6.51D-08
 ErrMax= 6.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 4.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-07 0.570D-04-0.187D-03-0.456D-03-0.517D-04 0.275D-02
 Coeff-Com:  0.178D-02-0.467D-02-0.328D-02 0.398D-02 0.140D-01 0.135D-01
 Coeff-Com: -0.740D-01-0.237D-01 0.949D-01 0.915D-01-0.816D-01-0.599D+00
 Coeff-Com:  0.257D+00 0.131D+01
 Coeff:     -0.441D-07 0.570D-04-0.187D-03-0.456D-03-0.517D-04 0.275D-02
 Coeff:      0.178D-02-0.467D-02-0.328D-02 0.398D-02 0.140D-01 0.135D-01
 Coeff:     -0.740D-01-0.237D-01 0.949D-01 0.915D-01-0.816D-01-0.599D+00
 Coeff:      0.257D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.68D-05 DE=-2.00D-11 OVMax= 2.44D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58539168514     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 5.17D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58539168514     IErMin=20 ErrMin= 5.17D-08
 ErrMax= 5.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 2.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-04-0.122D-03-0.289D-03-0.149D-03 0.127D-02 0.168D-02
 Coeff-Com: -0.205D-02-0.209D-02 0.545D-03 0.691D-02 0.133D-01-0.103D-01
 Coeff-Com: -0.421D-01 0.212D-01 0.500D-01 0.123D+00-0.523D-01-0.883D+00
 Coeff-Com:  0.235D+00 0.154D+01
 Coeff:      0.398D-04-0.122D-03-0.289D-03-0.149D-03 0.127D-02 0.168D-02
 Coeff:     -0.205D-02-0.209D-02 0.545D-03 0.691D-02 0.133D-01-0.103D-01
 Coeff:     -0.421D-01 0.212D-01 0.500D-01 0.123D+00-0.523D-01-0.883D+00
 Coeff:      0.235D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.75D-05 DE=-1.08D-10 OVMax= 2.99D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.80D-08    CP:  1.00D+00
 E= -2747.58539168511     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58539168514     IErMin=20 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 1.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.283D-04-0.883D-04-0.626D-03 0.348D-03 0.124D-02
 Coeff-Com:  0.226D-03-0.203D-02-0.370D-02 0.332D-03 0.381D-01-0.582D-02
 Coeff-Com: -0.474D-01-0.383D-01 0.787D-01 0.383D+00-0.244D+00-0.950D+00
 Coeff-Com: -0.628D-01 0.185D+01
 Coeff:      0.110D-04 0.283D-04-0.883D-04-0.626D-03 0.348D-03 0.124D-02
 Coeff:      0.226D-03-0.203D-02-0.370D-02 0.332D-03 0.381D-01-0.582D-02
 Coeff:     -0.474D-01-0.383D-01 0.787D-01 0.383D+00-0.244D+00-0.950D+00
 Coeff:     -0.628D-01 0.185D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.33D-05 DE= 3.27D-11 OVMax= 3.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  2.25D+00
 E= -2747.58539168511     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58539168514     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 8.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05 0.110D-04 0.615D-04-0.131D-03 0.826D-04-0.200D-03
 Coeff-Com:  0.427D-03-0.295D-04-0.133D-02-0.572D-02 0.775D-02 0.519D-02
 Coeff-Com: -0.443D-02-0.460D-01-0.405D-01 0.321D+00 0.223D-01-0.562D+00
 Coeff-Com: -0.113D+00 0.142D+01
 Coeff:     -0.139D-05 0.110D-04 0.615D-04-0.131D-03 0.826D-04-0.200D-03
 Coeff:      0.427D-03-0.295D-04-0.133D-02-0.572D-02 0.775D-02 0.519D-02
 Coeff:     -0.443D-02-0.460D-01-0.405D-01 0.321D+00 0.223D-01-0.562D+00
 Coeff:     -0.113D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.31D-08 MaxDP=1.12D-05 DE=-9.09D-13 OVMax= 1.58D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.62D-09    CP:  1.00D+00  2.77D+00  1.61D+00
 E= -2747.58539168509     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 4.65D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58539168514     IErMin=20 ErrMin= 4.65D-09
 ErrMax= 4.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04 0.100D-03-0.118D-03-0.150D-03-0.827D-04 0.472D-03
 Coeff-Com:  0.602D-03-0.478D-03-0.849D-02 0.268D-02 0.107D-01 0.713D-02
 Coeff-Com: -0.262D-01-0.909D-01 0.111D+00 0.226D+00-0.873D-01-0.460D+00
 Coeff-Com:  0.244D+00 0.107D+01
 Coeff:      0.172D-04 0.100D-03-0.118D-03-0.150D-03-0.827D-04 0.472D-03
 Coeff:      0.602D-03-0.478D-03-0.849D-02 0.268D-02 0.107D-01 0.713D-02
 Coeff:     -0.262D-01-0.909D-01 0.111D+00 0.226D+00-0.873D-01-0.460D+00
 Coeff:      0.244D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=3.40D-06 DE= 1.36D-11 OVMax= 4.62D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.43D-09    CP:  1.00D+00  2.94D+00  1.64D+00  1.23D+00
 E= -2747.58539168510     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.25D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58539168514     IErMin=20 ErrMin= 2.25D-09
 ErrMax= 2.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 5.11D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.575D-05 0.355D-04-0.700D-04 0.842D-04-0.107D-03 0.747D-04
 Coeff-Com:  0.296D-03 0.116D-02-0.214D-02-0.822D-03 0.202D-02 0.116D-01
 Coeff-Com:  0.538D-02-0.905D-01 0.107D-01 0.168D+00 0.971D-02-0.443D+00
 Coeff-Com:  0.290D-01 0.130D+01
 Coeff:     -0.575D-05 0.355D-04-0.700D-04 0.842D-04-0.107D-03 0.747D-04
 Coeff:      0.296D-03 0.116D-02-0.214D-02-0.822D-03 0.202D-02 0.116D-01
 Coeff:      0.538D-02-0.905D-01 0.107D-01 0.168D+00 0.971D-02-0.443D+00
 Coeff:      0.290D-01 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.64D-09 MaxDP=1.29D-06 DE=-6.37D-12 OVMax= 1.81D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.54D-09    CP:  1.00D+00  3.00D+00  1.62D+00  1.19D+00  1.33D+00
 E= -2747.58539168511     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 6.89D-10 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58539168514     IErMin=20 ErrMin= 6.89D-10
 ErrMax= 6.89D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 1.19D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.87D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.96D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.33D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.25D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.56D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.264D-04 0.160D-03 0.103D-05-0.497D-03-0.232D-03 0.415D-02
 Coeff-Com:  0.103D-01-0.258D-01-0.197D-01 0.343D-01 0.387D-01-0.743D-01
 Coeff-Com: -0.106D+00 0.213D+00 0.926D+00
 Coeff:     -0.264D-04 0.160D-03 0.103D-05-0.497D-03-0.232D-03 0.415D-02
 Coeff:      0.103D-01-0.258D-01-0.197D-01 0.343D-01 0.387D-01-0.743D-01
 Coeff:     -0.106D+00 0.213D+00 0.926D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-09 MaxDP=1.47D-07 DE=-6.37D-12 OVMax= 2.24D-08

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2747.58539169     A.U. after   26 cycles
            NFock= 26  Conv=0.11D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739149981786D+03 PE=-9.663630606174D+03 EE= 2.598584574233D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 17:53:07 2021, MaxMem=  4294967296 cpu:      4621.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11975939D+03


 **** Warning!!: The largest beta MO coefficient is  0.12014766D+03

 Leave Link  801 at Thu Jul 15 17:53:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 17:53:10 2021, MaxMem=  4294967296 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 17:53:10 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 17:58:47 2021, MaxMem=  4294967296 cpu:      4681.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.39D+00 5.59D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.41D-03 6.79D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.59D-05 5.61D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-07 4.52D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.54D-09 6.06D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-13 3.28D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.22D-15 3.59D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.87D-16 2.49D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 18:20:08 2021, MaxMem=  4294967296 cpu:     18512.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Thu Jul 15 18:20:27 2021, MaxMem=  4294967296 cpu:       276.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 18:20:28 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 18:24:38 2021, MaxMem=  4294967296 cpu:      3519.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.66357813D-01 5.58929605D+00-4.83993435D+00
 Polarizability= 1.69140809D+02-2.10664377D+00 1.60655210D+02
                -4.30577943D+00-5.02915343D+00 1.35074095D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000038493   -0.000113758    0.000035734
      2        6          -0.000061449   -0.000079285    0.000014164
      3        1          -0.000006069   -0.000073902   -0.000007532
      4        1           0.000004850   -0.000099556   -0.000072210
      5        1           0.000080915   -0.000020104    0.000031767
      6        6           0.000127754    0.000089433    0.000035711
      7        8          -0.000141534   -0.000051068    0.000028701
      8        8           0.000021737    0.000048047   -0.000049480
      9        1          -0.000025696    0.000149336    0.000097066
     10        7          -0.000166162    0.000198464   -0.000315348
     11        1           0.000014012   -0.000023550   -0.000063300
     12        1           0.000007298   -0.000178777   -0.000076477
     13        1           0.000042346    0.000229683    0.000455599
     14        1           0.000175194   -0.000489680   -0.000269343
     15        6          -0.000085843    0.000738284   -0.000138246
     16        1          -0.000170074   -0.000121414    0.000162286
     17        1          -0.000031534    0.000662666   -0.000228918
     18        6          -0.000415229    0.000120738   -0.000375353
     19        1           0.000318009    0.000095989    0.000929170
     20        8           0.000457880    0.000329472    0.000118494
     21        6          -0.000044652   -0.000150313   -0.000010130
     22        7          -0.000275255   -0.000756967   -0.000384058
     23        1          -0.000058859    0.000070501    0.000025401
     24        8           0.000054193   -0.000267668   -0.000077942
     25        1          -0.000097450    0.000172524   -0.000250831
     26        1           0.000254020   -0.000402101    0.000583562
     27       29           0.000007616    0.000015410   -0.000137459
     28       17          -0.000024510   -0.000092404   -0.000061027
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000929170 RMS     0.000252018
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 18:24:38 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001294949 RMS     0.000283425
 Search for a local minimum.
 Step number  41 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28342D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0  0  0
 ITU=  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.81656.
 Iteration  1 RMS(Cart)=  0.07589201 RMS(Int)=  0.00180652
 Iteration  2 RMS(Cart)=  0.00328188 RMS(Int)=  0.00010310
 Iteration  3 RMS(Cart)=  0.00000276 RMS(Int)=  0.00010308
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010308
 ITry= 1 IFail=0 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88879  -0.00010  -0.00004   0.00000  -0.00004   2.88875
    R2        2.04854   0.00002   0.00009   0.00000   0.00009   2.04864
    R3        2.04999  -0.00012  -0.00005   0.00000  -0.00005   2.04994
    R4        2.05093  -0.00002  -0.00006   0.00000  -0.00006   2.05087
    R5        2.85814  -0.00011   0.00019   0.00000   0.00019   2.85833
    R6        2.77849   0.00016   0.00046   0.00000   0.00046   2.77895
    R7        2.05357  -0.00005  -0.00011   0.00000  -0.00011   2.05346
    R8        2.30509   0.00013  -0.00014   0.00000  -0.00014   2.30496
    R9        2.46008  -0.00012   0.00027   0.00000   0.00027   2.46035
   R10        3.80873  -0.00004  -0.00006   0.00000  -0.00006   3.80868
   R11        1.81464   0.00010   0.00004   0.00000   0.00004   1.81468
   R12        1.91121   0.00003  -0.00001   0.00000  -0.00001   1.91120
   R13        1.90708   0.00034   0.00036   0.00000   0.00036   1.90745
   R14        2.05776  -0.00043  -0.00117   0.00000  -0.00117   2.05660
   R15        2.87784   0.00129   0.00464   0.00000   0.00464   2.88248
   R16        3.87431  -0.00009  -0.00065   0.00000  -0.00056   3.87375
   R17        2.87644   0.00055  -0.00047   0.00000  -0.00035   2.87609
   R18        2.77820   0.00045   0.00277   0.00000   0.00298   2.78118
   R19        2.04856   0.00021   0.00047   0.00000   0.00047   2.04903
   R20        2.05120   0.00058  -0.00011   0.00000  -0.00011   2.05109
   R21        2.05153   0.00018   0.00035   0.00000   0.00035   2.05188
   R22        1.91491  -0.00050  -0.00204   0.00000  -0.00225   1.91266
   R23        3.05099  -0.00018  -0.00210   0.00000  -0.00216   3.04882
   R24        2.28804  -0.00012  -0.00041   0.00000  -0.00043   2.28760
   R25        4.26725   0.00000  -0.01866   0.00000  -0.01881   4.24844
   R26        2.47953  -0.00053   0.00074   0.00000   0.00074   2.48028
   R27        1.90918   0.00018  -0.00024   0.00000  -0.00021   1.90898
   R28        3.86223   0.00000   0.00430   0.00000   0.00429   3.86652
   R29        1.81242  -0.00053  -0.00067   0.00000  -0.00067   1.81174
   R30        4.30111   0.00010   0.00253   0.00000   0.00253   4.30364
    A1        1.94059  -0.00011   0.00016   0.00000   0.00016   1.94075
    A2        1.90374  -0.00001  -0.00006   0.00000  -0.00006   1.90368
    A3        1.93345   0.00010   0.00027   0.00000   0.00027   1.93372
    A4        1.88260   0.00005  -0.00042   0.00000  -0.00042   1.88217
    A5        1.89791  -0.00003   0.00003   0.00000   0.00003   1.89794
    A6        1.90457  -0.00001   0.00000   0.00000   0.00000   1.90457
    A7        1.91929  -0.00041   0.00063   0.00000   0.00063   1.91992
    A8        1.93563   0.00001   0.00060   0.00000   0.00060   1.93623
    A9        1.91324   0.00009  -0.00044   0.00000  -0.00044   1.91280
   A10        1.86589   0.00054   0.00083   0.00000   0.00083   1.86672
   A11        1.89855  -0.00012  -0.00099   0.00000  -0.00099   1.89756
   A12        1.93043  -0.00010  -0.00062   0.00000  -0.00062   1.92980
   A13        2.11790   0.00099   0.00025   0.00000   0.00025   2.11815
   A14        2.09224  -0.00079  -0.00001   0.00000  -0.00001   2.09222
   A15        2.07261  -0.00020  -0.00022   0.00000  -0.00022   2.07239
   A16        2.03090   0.00107   0.00072   0.00000   0.00072   2.03162
   A17        1.99011  -0.00026   0.00020   0.00000   0.00020   1.99030
   A18        1.92349  -0.00009  -0.00083   0.00000  -0.00083   1.92266
   A19        1.91624  -0.00039  -0.00048   0.00000  -0.00048   1.91577
   A20        1.84229   0.00011   0.00032   0.00000   0.00032   1.84260
   A21        1.89801   0.00003   0.00306   0.00000   0.00320   1.90121
   A22        2.31701  -0.00010  -0.02562   0.00000  -0.02534   2.29167
   A23        1.83388  -0.00022   0.00326   0.00000   0.00320   1.83708
   A24        1.88075  -0.00003   0.00132   0.00000   0.00110   1.88184
   A25        1.56988   0.00001  -0.03104   0.00000  -0.03131   1.53858
   A26        1.99300   0.00062  -0.00711   0.00000  -0.00729   1.98570
   A27        1.96390  -0.00012  -0.00680   0.00000  -0.00671   1.95720
   A28        1.84519  -0.00011   0.04984   0.00000   0.05004   1.89523
   A29        1.88690  -0.00031   0.00729   0.00000   0.00752   1.89441
   A30        1.90682  -0.00040  -0.00389   0.00000  -0.00388   1.90294
   A31        1.95125   0.00055   0.00675   0.00000   0.00674   1.95799
   A32        1.94360   0.00031  -0.00257   0.00000  -0.00257   1.94103
   A33        1.85936  -0.00008   0.00449   0.00000   0.00449   1.86385
   A34        1.89680  -0.00002   0.00106   0.00000   0.00106   1.89786
   A35        1.90341  -0.00038  -0.00564   0.00000  -0.00564   1.89777
   A36        1.16134   0.00020   0.00101   0.00000   0.00099   1.16233
   A37        1.96142  -0.00009   0.00360   0.00000   0.00386   1.96528
   A38        2.12741   0.00028   0.00884   0.00000   0.00924   2.13665
   A39        2.07270   0.00041  -0.00561   0.00000  -0.00581   2.06689
   A40        2.08217  -0.00069  -0.00306   0.00000  -0.00326   2.07891
   A41        1.91139  -0.00008  -0.00054   0.00000  -0.00072   1.91067
   A42        2.01190   0.00009   0.01021   0.00000   0.01069   2.02258
   A43        1.79755   0.00004  -0.01079   0.00000  -0.01106   1.78649
   A44        1.96664  -0.00002   0.00105   0.00000   0.00090   1.96754
   A45        1.98607  -0.00035   0.00035   0.00000   0.00035   1.98642
   A46        1.65895   0.00001  -0.00181   0.00000  -0.00183   1.65712
   A47        1.63471  -0.00019  -0.00212   0.00000  -0.00212   1.63259
   A48        1.33809   0.00014   0.00541   0.00000   0.00546   1.34355
   A49        1.87441   0.00012   0.00262   0.00000   0.00259   1.87701
   A50        1.62180   0.00001  -0.00204   0.00000  -0.00208   1.61971
   A51        2.99704   0.00015   0.00360   0.00000   0.00363   3.00067
   A52        3.21726  -0.00016  -0.00361   0.00000  -0.00365   3.21361
    D1       -1.03548   0.00025   0.00004   0.00000   0.00004  -1.03544
    D2       -3.09557  -0.00016  -0.00175   0.00000  -0.00175  -3.09732
    D3        1.05101  -0.00010  -0.00106   0.00000  -0.00106   1.04995
    D4       -3.10942   0.00027   0.00050   0.00000   0.00050  -3.10892
    D5        1.11368  -0.00014  -0.00128   0.00000  -0.00128   1.11239
    D6       -1.02293  -0.00008  -0.00060   0.00000  -0.00060  -1.02353
    D7        1.07708   0.00022   0.00037   0.00000   0.00037   1.07746
    D8       -0.98300  -0.00019  -0.00141   0.00000  -0.00141  -0.98441
    D9       -3.11961  -0.00013  -0.00073   0.00000  -0.00073  -3.12034
   D10       -1.80841  -0.00030  -0.00704   0.00000  -0.00704  -1.81545
   D11        1.30105  -0.00027  -0.00645   0.00000  -0.00645   1.29460
   D12        0.29433  -0.00020  -0.00546   0.00000  -0.00546   0.28886
   D13       -2.87939  -0.00016  -0.00488   0.00000  -0.00488  -2.88427
   D14        2.37935  -0.00009  -0.00628   0.00000  -0.00628   2.37308
   D15       -0.79437  -0.00005  -0.00569   0.00000  -0.00569  -0.80005
   D16       -2.54674  -0.00014   0.00822   0.00000   0.00822  -2.53852
   D17       -0.52461  -0.00029   0.00785   0.00000   0.00785  -0.51677
   D18        1.64418   0.00002   0.00661   0.00000   0.00661   1.65078
   D19       -2.61688  -0.00013   0.00623   0.00000   0.00623  -2.61065
   D20       -0.42016  -0.00009   0.00765   0.00000   0.00765  -0.41251
   D21        1.60197  -0.00024   0.00727   0.00000   0.00727   1.60924
   D22       -0.02653  -0.00018   0.00090   0.00000   0.00090  -0.02563
   D23       -3.13634  -0.00020   0.00031   0.00000   0.00031  -3.13603
   D24        0.07276  -0.00007   0.00125   0.00000   0.00125   0.07401
   D25       -3.10012  -0.00002   0.00183   0.00000   0.00183  -3.09830
   D26        1.56874  -0.00003  -0.00095   0.00000  -0.00094   1.56779
   D27       -2.83223   0.00007   0.00127   0.00000   0.00126  -2.83097
   D28       -1.14589   0.00004   0.02418   0.00000   0.02418  -1.12171
   D29        0.90779   0.00002   0.03134   0.00000   0.03133   0.93912
   D30        3.04192   0.00013   0.02700   0.00000   0.02699   3.06891
   D31        1.22381  -0.00005  -0.01730   0.00000  -0.01725   1.20656
   D32       -3.00570  -0.00008  -0.01014   0.00000  -0.01009  -3.01579
   D33       -0.87157   0.00004  -0.01448   0.00000  -0.01443  -0.88600
   D34        3.09577  -0.00008   0.02237   0.00000   0.02246   3.11823
   D35       -1.13373  -0.00011   0.02952   0.00000   0.02961  -1.10412
   D36        1.00040   0.00001   0.02518   0.00000   0.02527   1.02567
   D37        0.93636  -0.00005   0.02363   0.00000   0.02350   0.95986
   D38        2.99004  -0.00008   0.03078   0.00000   0.03065   3.02069
   D39       -1.15901   0.00004   0.02644   0.00000   0.02631  -1.13270
   D40        0.09684   0.00025  -0.12538   0.00000  -0.12568  -0.02884
   D41       -1.92608   0.00025  -0.08938   0.00000  -0.08919  -2.01527
   D42        2.34687  -0.00039  -0.07755   0.00000  -0.07733   2.26954
   D43        1.67688  -0.00011   0.12141   0.00000   0.12131   1.79820
   D44       -1.41858   0.00001   0.11702   0.00000   0.11698  -1.30161
   D45       -2.52813   0.00012   0.12335   0.00000   0.12329  -2.40484
   D46        0.65958   0.00025   0.11897   0.00000   0.11895   0.77853
   D47       -0.83159   0.00030   0.10901   0.00000   0.10878  -0.72282
   D48        2.35612   0.00042   0.10462   0.00000   0.10444   2.46056
   D49       -0.32783   0.00017   0.11497   0.00000   0.11507  -0.21276
   D50        2.85989   0.00029   0.11058   0.00000   0.11073   2.97062
   D51        0.72586   0.00011  -0.10089   0.00000  -0.10086   0.62500
   D52       -1.51331   0.00014  -0.11040   0.00000  -0.11038  -1.62369
   D53       -1.36641   0.00017  -0.10143   0.00000  -0.10149  -1.46790
   D54        2.67760   0.00020  -0.11094   0.00000  -0.11100   2.56660
   D55        2.69952  -0.00031  -0.09284   0.00000  -0.09289   2.60663
   D56        0.46035  -0.00028  -0.10235   0.00000  -0.10241   0.35794
   D57        0.05048   0.00002  -0.07025   0.00000  -0.07030  -0.01981
   D58       -3.13748  -0.00008  -0.06590   0.00000  -0.06599   3.07971
   D59       -2.89958  -0.00024   0.00256   0.00000   0.00260  -2.89698
   D60        0.16635  -0.00009   0.00617   0.00000   0.00625   0.17259
   D61        1.71779  -0.00006   0.00508   0.00000   0.00513   1.72291
   D62       -0.08787   0.00035   0.04147   0.00000   0.04146  -0.04641
   D63        3.09863   0.00045   0.03691   0.00000   0.03692   3.13556
   D64       -0.34866   0.00013   0.05686   0.00000   0.05678  -0.29188
   D65       -2.21950   0.00001   0.05381   0.00000   0.05375  -2.16575
   D66        1.74065   0.00009   0.05342   0.00000   0.05348   1.79413
   D67       -0.13019  -0.00002   0.05038   0.00000   0.05045  -0.07974
   D68       -2.56006   0.00019   0.04761   0.00000   0.04755  -2.51251
   D69        1.85229   0.00007   0.04457   0.00000   0.04451   1.89681
         Item               Value     Threshold  Converged?
 Maximum Force            0.001295     0.000450     NO 
 RMS     Force            0.000283     0.000300     YES
 Maximum Displacement     0.380265     0.001800     NO 
 RMS     Displacement     0.075585     0.001200     NO 
 Predicted change in Energy=-4.304194D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 18:24:42 2021, MaxMem=  4294967296 cpu:        54.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.914883    2.084743    1.335406
      2          6           0       -4.008355    1.017408    1.291517
      3          1           0       -1.961471    1.657480    1.624727
      4          1           0       -3.180673    2.834398    2.073050
      5          1           0       -2.803596    2.562356    0.367252
      6          6           0       -3.636504   -0.063886    0.301377
      7          8           0       -4.164520   -0.128334   -0.796253
      8          8           0       -2.710579   -0.928276    0.602366
      9          1           0       -2.367926   -0.839529    1.495039
     10          7           0       -5.285022    1.591229    0.840531
     11          1           0       -4.118077    0.567445    2.274516
     12          1           0       -6.056668    1.138057    1.311754
     13          1           0       -5.336396    2.562840    1.109186
     14          1           0       -6.028659    4.656253   -0.819854
     15          6           0       -6.087690    4.144609   -1.778571
     16          1           0       -7.845377    5.174900   -2.434314
     17          1           0       -6.381259    6.026529   -2.840272
     18          6           0       -6.824058    5.037944   -2.771739
     19          1           0       -7.260881    2.587148   -2.411050
     20          8           0       -4.151998    2.754225   -2.056554
     21          6           0       -4.645080    3.854260   -2.167084
     22          7           0       -6.781303    2.864429   -1.563976
     23          1           0       -7.501680    2.984575   -0.866050
     24          8           0       -3.900872    4.847725   -2.593524
     25          1           0       -6.840575    4.593782   -3.762410
     26          1           0       -4.368625    5.682180   -2.657254
     27         29           0       -5.581164    1.249672   -1.191627
     28         17           0       -6.456061    0.058746   -2.924470
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528663   0.000000
     3  H    1.084092   2.170358   0.000000
     4  H    1.084779   2.144133   1.752879   0.000000
     5  H    1.085275   2.166235   1.763297   1.768033   0.000000
     6  C    2.491297   1.512563   2.742279   3.427340   2.755942
     7  O    3.317118   2.386608   3.728767   4.240123   3.231976
     8  O    3.107631   2.438203   2.879673   4.067139   3.499777
     9  H    2.979264   2.486090   2.533196   3.806888   3.610337
    10  N    2.471035   1.470557   3.415456   2.737309   2.706391
    11  H    2.152161   1.086642   2.502269   2.461380   3.056989
    12  H    3.281400   2.051963   4.139854   3.424689   3.674668
    13  H    2.478604   2.045801   3.532079   2.376956   2.639231
    14  H    4.577490   4.666982   5.613434   4.449616   4.024259
    15  C    4.899654   4.850615   5.898638   5.000239   4.230054
    16  H    6.933226   6.774164   7.966705   6.895922   6.331959
    17  H    6.707439   6.913296   7.652407   6.676391   5.923545
    18  C    6.393097   6.372044   7.375717   6.449950   5.669737
    19  H    5.759865   5.172235   6.725736   6.067651   5.252329
    20  O    3.672064   3.774486   4.421887   4.243057   2.780258
    21  C    4.288614   4.518304   5.138621   4.600364   3.388649
    22  N    4.895256   4.388003   5.903840   5.117949   4.432047
    23  H    5.166702   4.552820   6.217642   5.227999   4.875581
    24  O    4.903339   5.456778   5.633167   5.133136   3.897836
    25  H    6.906089   6.808385   7.838927   7.109354   6.121928
    26  H    5.567428   6.122311   6.350430   5.647731   4.618469
    27  Cu   3.767266   2.948505   4.604382   4.351073   3.445014
    28  Cl   5.898403   4.968385   6.591850   6.588447   5.517608
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219732   0.000000
     8  O    1.301961   2.170251   0.000000
     9  H    1.906763   2.997260   0.960288   0.000000
    10  N    2.397437   2.625164   3.610040   3.853105   0.000000
    11  H    2.126915   3.148950   2.648455   2.377012   2.113340
    12  H    2.884913   3.102847   3.996158   4.189422   1.011362
    13  H    3.231389   3.499487   4.397690   4.531756   1.009377
    14  H    5.409184   5.134963   6.649762   6.997380   3.564302
    15  C    5.295840   4.787648   6.542775   7.028144   3.744826
    16  H    7.255583   6.660047   8.534420   9.034137   5.488417
    17  H    7.382194   6.853779   8.584577   9.057844   5.867021
    18  C    6.755236   6.137273   7.993815   8.520986   5.224650
    19  H    5.246079   4.423670   6.491851   7.137272   3.933021
    20  O    3.710434   3.146055   4.765328   5.358339   3.321055
    21  C    4.739450   4.239242   5.855322   6.374028   3.817929
    22  N    4.684477   4.048899   5.970632   6.523402   3.105084
    23  H    5.059208   4.564177   6.357775   6.823045   3.125285
    24  O    5.707386   5.297250   6.707659   7.170155   4.930859
    25  H    6.962349   6.185284   8.160960   8.784432   5.711580
    26  H    6.504365   6.104675   7.554626   7.986052   5.459868
    27  Cu   2.781402   2.015465   4.025187   4.680581   2.081833
    28  Cl   4.286144   3.132965   5.238456   6.087020   4.230257
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.238447   0.000000
    13  H    2.612259   1.609295   0.000000
    14  H    5.472093   4.113665   2.929642   0.000000
    15  C    5.753520   4.311661   3.377215   1.088303   0.000000
    16  H    7.569312   5.790388   5.066974   2.485143   2.140317
    17  H    7.815668   6.421981   5.356035   2.466592   2.180600
    18  C    7.264461   5.698501   4.837443   2.142009   1.525342
    19  H    5.992574   4.172441   4.012019   2.886429   2.049900
    20  O    4.851940   4.193479   3.385460   2.944316   2.399447
    21  C    5.550558   4.633859   3.588820   2.091056   1.521962
    22  N    5.206047   3.431512   3.053606   2.081063   1.471737
    23  H    5.210993   3.200081   2.961060   2.228549   2.043952
    24  O    6.485814   5.801749   4.581648   2.776697   2.437354
    25  H    7.750346   6.188997   5.488145   3.053154   2.168919
    26  H    7.109546   6.265107   4.985272   2.680351   2.468075
    27  Cu   3.823638   2.550584   2.660463   3.455902   2.996953
    28  Cl   5.723146   4.389763   4.877963   5.074363   4.259467
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741756   0.000000
    18  C    1.084299   1.085388   0.000000
    19  H    2.653043   3.575935   2.515415   0.000000
    20  O    4.432089   4.036310   3.587028   3.133486   0.000000
    21  C    3.472376   2.861163   2.552383   2.916762   1.210547
    22  N    2.688497   3.433344   2.486904   1.012134   2.677317
    23  H    2.715713   3.795574   2.882212   1.613369   3.562405
    24  O    3.961251   2.757315   2.934784   4.053784   2.175808
    25  H    1.763849   1.764674   1.085810   2.455486   3.677277
    26  H    3.520630   2.050065   2.541121   4.243228   2.996780
    27  Cu   4.698759   5.116302   4.288653   2.469268   2.248175
    28  Cl   5.324048   5.968847   4.995115   2.702620   3.650698
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.430422   0.000000
    23  H    3.257177   1.010187   0.000000
    24  O    1.312505   3.645589   4.406962   0.000000
    25  H    2.812855   2.797730   3.378685   3.173742   0.000000
    26  H    1.912587   3.867298   4.505720   0.958734   2.918307
    27  Cu   2.934560   2.046074   2.608500   4.211256   4.402058
    28  Cl   4.273080   3.135057   3.727048   5.438092   4.627802
                   26         27         28
    26  H    0.000000
    27  Cu   4.823426   0.000000
    28  Cl   6.004316   2.277388   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.59D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.088357    2.478215   -0.182778
      2          6           0       -2.357560    1.111349   -0.812076
      3          1           0       -2.959219    2.842769    0.350096
      4          1           0       -1.856751    3.190365   -0.967601
      5          1           0       -1.253077    2.426476    0.508201
      6          6           0       -2.728155    0.111700    0.260867
      7          8           0       -1.933786   -0.730000    0.645918
      8          8           0       -3.904449    0.162945    0.816574
      9          1           0       -4.487820    0.824629    0.437093
     10          7           0       -1.154558    0.595154   -1.482052
     11          1           0       -3.182190    1.189971   -1.515351
     12          1           0       -1.413151    0.069647   -2.306567
     13          1           0       -0.593190    1.364629   -1.816143
     14          1           0        2.270512    1.547779   -1.225832
     15          6           0        2.470018    0.719302   -0.548907
     16          1           0        4.316529    0.159395   -1.475115
     17          1           0        4.527453    1.375121   -0.245791
     18          6           0        3.974738    0.475057   -0.495706
     19          1           0        2.216720   -1.302463   -0.773395
     20          8           0        0.815976    0.698740    1.189216
     21          6           0        1.868964    1.138396    0.785058
     22          7           0        1.734719   -0.455003   -1.045245
     23          1           0        1.734464   -0.449936   -2.055419
     24          8           0        2.497939    2.044342    1.496621
     25          1           0        4.222058   -0.297708    0.225854
     26          1           0        3.325226    2.335180    1.109089
     27         29           0       -0.131193   -0.739937   -0.255559
     28         17           0        0.366621   -2.847710    0.448693
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6837574      0.3886074      0.3002463
 Leave Link  202 at Thu Jul 15 18:24:42 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.2532523467 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.86D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    290.938 Ang**2
 GePol: Cavity volume                                =    304.856 Ang**3
 Leave Link  301 at Thu Jul 15 18:24:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.02D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 18:24:44 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 18:24:44 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001457   -0.000198    0.001626 Ang=  -0.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999947    0.007593    0.001060   -0.006928 Ang=   1.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.83D-01
 Max alpha theta=  2.729 degrees.
 Max  beta theta=  2.736 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 18:25:10 2021, MaxMem=  4294967296 cpu:       379.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2139.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   2106   1074.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2139.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.10D-12 for   1799   1780.
 E= -2747.58551050771    
 DIIS: error= 3.90D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58551050771     IErMin= 1 ErrMin= 3.90D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.24D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   112.633 Goal=   None    Shift=    0.000
 Gap=   231.899 Goal=   None    Shift=    0.000
 RMSDP=9.20D-05 MaxDP=1.08D-02              OVMax= 5.55D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.25D-05    CP:  1.00D+00
 E= -2747.58551522816     Delta-E=       -0.000004720444 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58551522816     IErMin= 2 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-02 0.995D+00
 Coeff:      0.498D-02 0.995D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=8.95D-04 DE=-4.72D-06 OVMax= 1.62D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.49D-06    CP:  1.00D+00  1.03D+00
 E= -2747.58551524218     Delta-E=       -0.000000014016 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58551524218     IErMin= 2 ErrMin= 1.48D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.515D+00 0.487D+00
 Coeff:     -0.201D-02 0.515D+00 0.487D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.74D-06 MaxDP=2.74D-04 DE=-1.40D-08 OVMax= 9.05D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.00D+00  1.04D+00  7.02D-01
 E= -2747.58551545894     Delta-E=       -0.000000216769 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58551545894     IErMin= 4 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-03 0.254D-01 0.554D-01 0.920D+00
 Coeff:     -0.363D-03 0.254D-01 0.554D-01 0.920D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=2.33D-04 DE=-2.17D-07 OVMax= 1.15D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.00D+00  1.04D+00  7.74D-01  1.19D+00
 E= -2747.58551546015     Delta-E=       -0.000000001210 Rises=F Damp=F
 DIIS: error= 5.65D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551546015     IErMin= 5 ErrMin= 5.65D-07
 ErrMax= 5.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 4.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-04-0.381D-01-0.200D-01 0.444D+00 0.614D+00
 Coeff:      0.214D-04-0.381D-01-0.200D-01 0.444D+00 0.614D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.79D-07 MaxDP=1.09D-04 DE=-1.21D-09 OVMax= 3.86D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  1.00D+00  1.04D+00  7.75D-01  1.25D+00  3.71D-01
 E= -2747.58551546053     Delta-E=       -0.000000000379 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551546053     IErMin= 6 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-04-0.209D-01-0.137D-01 0.160D+00 0.304D+00 0.571D+00
 Coeff:      0.358D-04-0.209D-01-0.137D-01 0.160D+00 0.304D+00 0.571D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=4.25D-05 DE=-3.79D-10 OVMax= 2.66D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.91D-08    CP:  1.00D+00  1.04D+00  7.83D-01  1.26D+00  5.87D-01
                    CP:  7.53D-01
 E= -2747.58551546049     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2747.58551546053     IErMin= 7 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 2.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.780D-05 0.523D-03-0.578D-03-0.347D-01-0.298D-01 0.215D+00
 Coeff-Com:  0.850D+00
 Coeff:      0.780D-05 0.523D-03-0.578D-03-0.347D-01-0.298D-01 0.215D+00
 Coeff:      0.850D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.36D-05 DE= 4.09D-11 OVMax= 3.53D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.36D-08    CP:  1.00D+00  1.04D+00  7.81D-01  1.26D+00  5.29D-01
                    CP:  9.10D-01  1.16D+00
 E= -2747.58551546059     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551546059     IErMin= 8 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 4.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.492D-05 0.486D-02 0.281D-02-0.487D-01-0.833D-01-0.350D-01
 Coeff-Com:  0.297D+00 0.862D+00
 Coeff:     -0.492D-05 0.486D-02 0.281D-02-0.487D-01-0.833D-01-0.350D-01
 Coeff:      0.297D+00 0.862D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=3.16D-06 DE=-9.73D-11 OVMax= 3.58D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.00D+00  1.04D+00  7.82D-01  1.26D+00  5.39D-01
                    CP:  9.58D-01  1.46D+00  1.49D+00
 E= -2747.58551546062     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58551546062     IErMin= 9 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 2.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.675D-05 0.685D-03 0.106D-02 0.157D-01 0.261D-02-0.145D+00
 Coeff-Com: -0.553D+00 0.205D+00 0.147D+01
 Coeff:     -0.675D-05 0.685D-03 0.106D-02 0.157D-01 0.261D-02-0.145D+00
 Coeff:     -0.553D+00 0.205D+00 0.147D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.25D-08 MaxDP=8.67D-06 DE=-2.91D-11 OVMax= 6.53D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00  1.04D+00  7.81D-01  1.27D+00  5.18D-01
                    CP:  1.03D+00  1.84D+00  2.65D+00  2.26D+00
 E= -2747.58551546061     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2747.58551546062     IErMin=10 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-05-0.517D-02-0.270D-02 0.617D-01 0.970D-01-0.555D-01
 Coeff-Com: -0.641D+00-0.910D+00 0.803D+00 0.165D+01
 Coeff:      0.211D-05-0.517D-02-0.270D-02 0.617D-01 0.970D-01-0.555D-01
 Coeff:     -0.641D+00-0.910D+00 0.803D+00 0.165D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.40D-05 DE= 1.18D-11 OVMax= 1.16D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.28D-08    CP:  1.00D+00  1.04D+00  7.79D-01  1.27D+00  5.23D-01
                    CP:  1.04D+00  2.45D+00  3.00D+00  3.00D+00  2.89D+00
 E= -2747.58551546072     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 5.80D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551546072     IErMin=11 ErrMin= 5.80D-08
 ErrMax= 5.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-05-0.352D-02-0.224D-02 0.276D-01 0.599D-01 0.391D-01
 Coeff-Com: -0.132D-01-0.647D+00-0.328D+00 0.891D+00 0.976D+00
 Coeff:      0.518D-05-0.352D-02-0.224D-02 0.276D-01 0.599D-01 0.391D-01
 Coeff:     -0.132D-01-0.647D+00-0.328D+00 0.891D+00 0.976D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.55D-08 MaxDP=7.43D-06 DE=-1.16D-10 OVMax= 6.84D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.88D-08    CP:  1.00D+00  1.04D+00  7.79D-01  1.27D+00  5.30D-01
                    CP:  1.03D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00
 E= -2747.58551546071     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.96D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58551546072     IErMin=12 ErrMin= 1.96D-08
 ErrMax= 1.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-13 BMatP= 4.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-06 0.121D-02 0.637D-03-0.156D-01-0.211D-01 0.186D-02
 Coeff-Com:  0.184D+00 0.172D+00-0.192D+00-0.392D+00 0.415D-01 0.122D+01
 Coeff:     -0.263D-06 0.121D-02 0.637D-03-0.156D-01-0.211D-01 0.186D-02
 Coeff:      0.184D+00 0.172D+00-0.192D+00-0.392D+00 0.415D-01 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.16D-08 MaxDP=5.41D-06 DE= 1.00D-11 OVMax= 2.49D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.04D+00  7.80D-01  1.27D+00  5.49D-01
                    CP:  9.99D-01  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.62D+00
 E= -2747.58551546070     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 9.41D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58551546072     IErMin=13 ErrMin= 9.41D-09
 ErrMax= 9.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 5.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-06 0.768D-03 0.472D-03-0.745D-02-0.126D-01-0.613D-02
 Coeff-Com:  0.560D-01 0.114D+00 0.303D-02-0.223D+00-0.107D+00 0.322D+00
 Coeff-Com:  0.860D+00
 Coeff:     -0.745D-06 0.768D-03 0.472D-03-0.745D-02-0.126D-01-0.613D-02
 Coeff:      0.560D-01 0.114D+00 0.303D-02-0.223D+00-0.107D+00 0.322D+00
 Coeff:      0.860D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.49D-06 DE= 1.18D-11 OVMax= 5.12D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.98D-09    CP:  1.00D+00  1.04D+00  7.79D-01  1.27D+00  5.52D-01
                    CP:  9.87D-01  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.78D+00  1.41D+00
 E= -2747.58551546080     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 8.31D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58551546080     IErMin=14 ErrMin= 8.31D-09
 ErrMax= 8.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-14 BMatP= 1.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.863D-08-0.246D-03-0.123D-03 0.333D-02 0.438D-02-0.239D-02
 Coeff-Com: -0.380D-01-0.425D-01 0.594D-01 0.742D-01-0.165D-01-0.287D+00
 Coeff-Com:  0.789D-01 0.117D+01
 Coeff:      0.863D-08-0.246D-03-0.123D-03 0.333D-02 0.438D-02-0.239D-02
 Coeff:     -0.380D-01-0.425D-01 0.594D-01 0.742D-01-0.165D-01-0.287D+00
 Coeff:      0.789D-01 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.94D-09 MaxDP=1.07D-06 DE=-9.73D-11 OVMax= 3.35D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.31D-09    CP:  1.00D+00  1.04D+00  7.79D-01  1.27D+00  5.54D-01
                    CP:  9.79D-01  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.86D+00  1.71D+00  1.69D+00
 E= -2747.58551546072     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 7.28D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58551546080     IErMin=15 ErrMin= 7.28D-09
 ErrMax= 7.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-14 BMatP= 6.84D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-06-0.412D-03-0.249D-03 0.416D-02 0.674D-02 0.229D-02
 Coeff-Com: -0.334D-01-0.644D-01 0.126D-01 0.119D+00 0.495D-01-0.209D+00
 Coeff-Com: -0.392D+00 0.234D+00 0.127D+01
 Coeff:      0.355D-06-0.412D-03-0.249D-03 0.416D-02 0.674D-02 0.229D-02
 Coeff:     -0.334D-01-0.644D-01 0.126D-01 0.119D+00 0.495D-01-0.209D+00
 Coeff:     -0.392D+00 0.234D+00 0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.72D-09 MaxDP=5.02D-07 DE= 7.37D-11 OVMax= 3.38D-07

 Error on total polarization charges =  0.01467
 SCF Done:  E(UBHandHLYP) =  -2747.58551546     A.U. after   15 cycles
            NFock= 15  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739148366006D+03 PE=-9.663570472353D+03 EE= 2.598583338539D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 18:28:12 2021, MaxMem=  4294967296 cpu:      2653.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12205502D+03


 **** Warning!!: The largest beta MO coefficient is  0.12315730D+03

 Leave Link  801 at Thu Jul 15 18:28:12 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 18:28:14 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 18:28:14 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 18:33:48 2021, MaxMem=  4294967296 cpu:      4630.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.64D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.34D+00 5.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-01 1.70D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-03 6.28D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-05 4.89D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-07 4.64D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-09 5.98D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-11 4.45D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-13 3.13D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-15 4.11D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.43D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 18:56:00 2021, MaxMem=  4294967296 cpu:     18744.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul 15 18:56:15 2021, MaxMem=  4294967296 cpu:       225.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 18:56:15 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 19:00:22 2021, MaxMem=  4294967296 cpu:      3547.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.44955639D-01 5.54234697D+00-4.89055365D+00
 Polarizability= 1.69288058D+02-2.35864487D+00 1.60944793D+02
                -4.38650750D+00-5.06379690D+00 1.34767116D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000029524   -0.000025122    0.000004448
      2        6          -0.000059721   -0.000044417    0.000018914
      3        1          -0.000021666   -0.000001684   -0.000001301
      4        1          -0.000006219   -0.000043788   -0.000035878
      5        1           0.000057362   -0.000003402    0.000052817
      6        6           0.000092459    0.000073875   -0.000003618
      7        8          -0.000130552   -0.000084714    0.000033654
      8        8           0.000001893    0.000017961   -0.000016373
      9        1          -0.000003291    0.000004822    0.000077103
     10        7          -0.000095799    0.000077795   -0.000114224
     11        1           0.000011668   -0.000018095   -0.000023844
     12        1          -0.000001393   -0.000118656   -0.000061105
     13        1           0.000035419   -0.000129528    0.000303536
     14        1           0.000047098   -0.000078343   -0.000025728
     15        6          -0.000007642    0.000052027   -0.000125801
     16        1          -0.000019055   -0.000055275   -0.000009418
     17        1          -0.000017307    0.000048239    0.000073823
     18        6           0.000018705    0.000090070    0.000041681
     19        1           0.000057691    0.000017247    0.000112718
     20        8           0.000114039    0.000119083    0.000205164
     21        6          -0.000058909    0.000059801   -0.000218563
     22        7           0.000063602   -0.000074133   -0.000061520
     23        1          -0.000127460    0.000035008   -0.000091466
     24        8          -0.000006624   -0.000016391   -0.000040542
     25        1           0.000042923    0.000048668   -0.000010761
     26        1          -0.000050191    0.000045464    0.000032537
     27       29           0.000050628    0.000040434   -0.000098004
     28       17          -0.000017182   -0.000036947   -0.000018250
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000303536 RMS     0.000075370
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 19:00:22 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001384047 RMS     0.000170044
 Search for a local minimum.
 Step number  42 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17004D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0  0
 ITU=  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00002   0.00165   0.00223   0.00242   0.00286
     Eigenvalues ---    0.00422   0.00682   0.01205   0.01378   0.01643
     Eigenvalues ---    0.02120   0.02407   0.02721   0.03337   0.03793
     Eigenvalues ---    0.03851   0.03973   0.04269   0.04429   0.04587
     Eigenvalues ---    0.04734   0.04836   0.05002   0.05160   0.05226
     Eigenvalues ---    0.05492   0.05717   0.06102   0.06201   0.06537
     Eigenvalues ---    0.06918   0.07550   0.09228   0.09942   0.11363
     Eigenvalues ---    0.11634   0.12445   0.13339   0.13391   0.15355
     Eigenvalues ---    0.15589   0.16080   0.16121   0.17301   0.17368
     Eigenvalues ---    0.17746   0.18088   0.19331   0.20327   0.21851
     Eigenvalues ---    0.23141   0.23975   0.24921   0.27795   0.28151
     Eigenvalues ---    0.30373   0.32003   0.33692   0.33994   0.35840
     Eigenvalues ---    0.35961   0.36029   0.36215   0.36268   0.36411
     Eigenvalues ---    0.36932   0.37007   0.38147   0.45317   0.47630
     Eigenvalues ---    0.48034   0.48998   0.52409   0.55747   0.56484
     Eigenvalues ---    0.86516   0.86635   2.39248
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41
 RFO step:  Lambda=-9.28630739D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.24D-04 SmlDif=  1.00D-05
 RMS Error=  0.2298066183D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.66104    0.33896
 Iteration  1 RMS(Cart)=  0.03118474 RMS(Int)=  0.00036352
 Iteration  2 RMS(Cart)=  0.00054883 RMS(Int)=  0.00007888
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00007888
 ITry= 1 IFail=0 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88875   0.00005   0.00001   0.00009   0.00010   2.88886
    R2        2.04864  -0.00001  -0.00003   0.00001  -0.00002   2.04862
    R3        2.04994  -0.00006   0.00002  -0.00031  -0.00029   2.04965
    R4        2.05087  -0.00003   0.00002  -0.00012  -0.00010   2.05078
    R5        2.85833  -0.00008  -0.00007  -0.00115  -0.00122   2.85711
    R6        2.77895  -0.00007  -0.00016   0.00005  -0.00011   2.77884
    R7        2.05346  -0.00002   0.00004  -0.00001   0.00003   2.05349
    R8        2.30496   0.00025   0.00005   0.00015   0.00020   2.30516
    R9        2.46035   0.00000  -0.00009  -0.00020  -0.00029   2.46006
   R10        3.80868   0.00018   0.00002   0.00024   0.00026   3.80893
   R11        1.81468   0.00008  -0.00001   0.00015   0.00014   1.81482
   R12        1.91120   0.00002   0.00000   0.00020   0.00020   1.91140
   R13        1.90745  -0.00003  -0.00012   0.00034   0.00021   1.90766
   R14        2.05660  -0.00006   0.00040  -0.00031   0.00009   2.05669
   R15        2.88248   0.00001  -0.00157   0.00074  -0.00083   2.88165
   R16        3.87375  -0.00003   0.00019   0.00081   0.00106   3.87481
   R17        2.87609  -0.00006   0.00012   0.00031   0.00052   2.87661
   R18        2.78118   0.00006  -0.00101   0.00044  -0.00039   2.78079
   R19        2.04903   0.00001  -0.00016   0.00024   0.00008   2.04911
   R20        2.05109   0.00002   0.00004   0.00067   0.00071   2.05180
   R21        2.05188   0.00000  -0.00012   0.00007  -0.00004   2.05184
   R22        1.91266  -0.00005   0.00076  -0.00073  -0.00013   1.91253
   R23        3.04882  -0.00003   0.00073  -0.00085  -0.00015   3.04868
   R24        2.28760   0.00010   0.00015   0.00011   0.00023   2.28783
   R25        4.24844   0.00017   0.00638   0.00425   0.01050   4.25894
   R26        2.48028  -0.00002  -0.00025  -0.00029  -0.00054   2.47974
   R27        1.90898   0.00005   0.00007   0.00010   0.00018   1.90916
   R28        3.86652   0.00007  -0.00145  -0.00179  -0.00324   3.86328
   R29        1.81174   0.00005   0.00023  -0.00016   0.00007   1.81182
   R30        4.30364   0.00003  -0.00086   0.00130   0.00044   4.30408
    A1        1.94075  -0.00002  -0.00005  -0.00110  -0.00115   1.93959
    A2        1.90368   0.00001   0.00002   0.00073   0.00075   1.90443
    A3        1.93372   0.00008  -0.00009   0.00053   0.00044   1.93416
    A4        1.88217   0.00000   0.00014  -0.00001   0.00014   1.88231
    A5        1.89794  -0.00005  -0.00001  -0.00014  -0.00015   1.89779
    A6        1.90457  -0.00003   0.00000  -0.00002  -0.00002   1.90455
    A7        1.91992  -0.00012  -0.00021  -0.00310  -0.00331   1.91661
    A8        1.93623   0.00009  -0.00020   0.00137   0.00117   1.93740
    A9        1.91280   0.00004   0.00015   0.00027   0.00041   1.91321
   A10        1.86672   0.00020  -0.00028  -0.00052  -0.00080   1.86592
   A11        1.89756  -0.00009   0.00034   0.00115   0.00149   1.89904
   A12        1.92980  -0.00012   0.00021   0.00077   0.00098   1.93079
   A13        2.11815   0.00083  -0.00008  -0.00049  -0.00057   2.11758
   A14        2.09222  -0.00053   0.00000  -0.00022  -0.00021   2.09201
   A15        2.07239  -0.00030   0.00008   0.00067   0.00075   2.07314
   A16        2.03162   0.00138  -0.00024   0.00035   0.00011   2.03172
   A17        1.99030  -0.00004  -0.00007  -0.00085  -0.00092   1.98939
   A18        1.92266  -0.00005   0.00028  -0.00167  -0.00139   1.92127
   A19        1.91577  -0.00032   0.00016  -0.00066  -0.00050   1.91527
   A20        1.84260   0.00006  -0.00011  -0.00066  -0.00077   1.84183
   A21        1.90121  -0.00004  -0.00108   0.00016  -0.00081   1.90039
   A22        2.29167  -0.00002   0.00859   0.00060   0.00933   2.30100
   A23        1.83708   0.00001  -0.00109  -0.00282  -0.00398   1.83311
   A24        1.88184  -0.00001  -0.00037  -0.00210  -0.00263   1.87921
   A25        1.53858   0.00006   0.01061   0.00444   0.01487   1.55345
   A26        1.98570   0.00002   0.00247   0.00364   0.00597   1.99168
   A27        1.95720   0.00005   0.00227   0.00165   0.00398   1.96117
   A28        1.89523  -0.00001  -0.01696  -0.00357  -0.02039   1.87484
   A29        1.89441  -0.00003  -0.00255  -0.00110  -0.00348   1.89093
   A30        1.90294  -0.00003   0.00132  -0.00133  -0.00001   1.90292
   A31        1.95799  -0.00002  -0.00229   0.00021  -0.00207   1.95592
   A32        1.94103   0.00003   0.00087   0.00160   0.00247   1.94350
   A33        1.86385   0.00002  -0.00152  -0.00014  -0.00166   1.86218
   A34        1.89786   0.00000  -0.00036  -0.00041  -0.00077   1.89710
   A35        1.89777   0.00000   0.00191  -0.00002   0.00189   1.89965
   A36        1.16233   0.00003  -0.00034  -0.00010  -0.00046   1.16187
   A37        1.96528   0.00006  -0.00131  -0.00060  -0.00173   1.96355
   A38        2.13665  -0.00003  -0.00313   0.00005  -0.00278   2.13387
   A39        2.06689  -0.00005   0.00197   0.00007   0.00188   2.06877
   A40        2.07891   0.00009   0.00111  -0.00022   0.00073   2.07964
   A41        1.91067  -0.00004   0.00025  -0.00040  -0.00030   1.91036
   A42        2.02258   0.00010  -0.00362   0.00111  -0.00211   2.02047
   A43        1.78649   0.00000   0.00375  -0.00133   0.00219   1.78869
   A44        1.96754  -0.00001  -0.00030   0.00005  -0.00038   1.96716
   A45        1.98642  -0.00006  -0.00012  -0.00114  -0.00126   1.98516
   A46        1.65712   0.00022   0.00062   0.00848   0.00908   1.66620
   A47        1.63259  -0.00022   0.00072  -0.00340  -0.00269   1.62990
   A48        1.34355  -0.00009  -0.00185  -0.00060  -0.00240   1.34115
   A49        1.87701  -0.00002  -0.00088   0.00395   0.00304   1.88005
   A50        1.61971  -0.00007   0.00071  -0.00206  -0.00138   1.61833
   A51        3.00067   0.00013  -0.00123   0.00789   0.00668   3.00734
   A52        3.21361  -0.00026   0.00124  -0.00370  -0.00249   3.21113
    D1       -1.03544   0.00012  -0.00001  -0.00669  -0.00671  -1.04215
    D2       -3.09732  -0.00010   0.00059  -0.00495  -0.00436  -3.10168
    D3        1.04995  -0.00004   0.00036  -0.00702  -0.00666   1.04328
    D4       -3.10892   0.00013  -0.00017  -0.00648  -0.00665  -3.11557
    D5        1.11239  -0.00009   0.00043  -0.00474  -0.00431   1.10809
    D6       -1.02353  -0.00003   0.00020  -0.00681  -0.00660  -1.03013
    D7        1.07746   0.00011  -0.00013  -0.00725  -0.00738   1.07008
    D8       -0.98441  -0.00011   0.00048  -0.00551  -0.00504  -0.98945
    D9       -3.12034  -0.00005   0.00025  -0.00758  -0.00733  -3.12767
   D10       -1.81545  -0.00011   0.00239   0.00554   0.00792  -1.80753
   D11        1.29460   0.00000   0.00219   0.00439   0.00658   1.30118
   D12        0.28886   0.00005   0.00185   0.00512   0.00697   0.29583
   D13       -2.88427   0.00016   0.00165   0.00397   0.00563  -2.87864
   D14        2.37308  -0.00003   0.00213   0.00637   0.00849   2.38157
   D15       -0.80005   0.00008   0.00193   0.00522   0.00715  -0.79290
   D16       -2.53852  -0.00005  -0.00279  -0.02090  -0.02369  -2.56221
   D17       -0.51677  -0.00018  -0.00266  -0.02305  -0.02571  -0.54248
   D18        1.65078  -0.00007  -0.00224  -0.01761  -0.01984   1.63094
   D19       -2.61065  -0.00021  -0.00211  -0.01975  -0.02186  -2.63252
   D20       -0.41251  -0.00001  -0.00259  -0.01910  -0.02170  -0.43420
   D21        1.60924  -0.00015  -0.00247  -0.02125  -0.02372   1.58553
   D22       -0.02563   0.00036  -0.00030   0.00261   0.00230  -0.02333
   D23       -3.13603   0.00025  -0.00011   0.00375   0.00365  -3.13238
   D24        0.07401  -0.00005  -0.00042   0.00109   0.00067   0.07468
   D25       -3.09830   0.00008  -0.00062  -0.00004  -0.00066  -3.09896
   D26        1.56779   0.00032   0.00032  -0.01196  -0.01162   1.55618
   D27       -2.83097   0.00030  -0.00043  -0.00756  -0.00801  -2.83898
   D28       -1.12171  -0.00002  -0.00820  -0.00856  -0.01677  -1.13848
   D29        0.93912  -0.00003  -0.01062  -0.00947  -0.02009   0.91903
   D30        3.06891  -0.00002  -0.00915  -0.00819  -0.01734   3.05157
   D31        1.20656  -0.00003   0.00585  -0.00591  -0.00005   1.20651
   D32       -3.01579  -0.00004   0.00342  -0.00681  -0.00337  -3.01917
   D33       -0.88600  -0.00002   0.00489  -0.00553  -0.00063  -0.88663
   D34        3.11823  -0.00001  -0.00761  -0.00736  -0.01489   3.10335
   D35       -1.10412  -0.00002  -0.01004  -0.00826  -0.01821  -1.12233
   D36        1.02567  -0.00001  -0.00857  -0.00699  -0.01546   1.01021
   D37        0.95986  -0.00003  -0.00796  -0.01005  -0.01811   0.94174
   D38        3.02069  -0.00004  -0.01039  -0.01096  -0.02144   2.99925
   D39       -1.13270  -0.00003  -0.00892  -0.00968  -0.01869  -1.15140
   D40       -0.02884   0.00004   0.04260   0.01434   0.05673   0.02789
   D41       -2.01527   0.00005   0.03023   0.00971   0.04007  -1.97520
   D42        2.26954   0.00001   0.02621   0.00470   0.03109   2.30063
   D43        1.79820  -0.00003  -0.04112  -0.01366  -0.05482   1.74338
   D44       -1.30161  -0.00004  -0.03965  -0.01079  -0.05045  -1.35205
   D45       -2.40484  -0.00007  -0.04179  -0.01329  -0.05511  -2.45996
   D46        0.77853  -0.00007  -0.04032  -0.01041  -0.05073   0.72780
   D47       -0.72282   0.00000  -0.03687  -0.00845  -0.04552  -0.76833
   D48        2.46056  -0.00001  -0.03540  -0.00558  -0.04114   2.41943
   D49       -0.21276  -0.00001  -0.03900  -0.00933  -0.04825  -0.26102
   D50        2.97062  -0.00002  -0.03753  -0.00645  -0.04388   2.92674
   D51        0.62500   0.00005   0.03419   0.01079   0.04500   0.67000
   D52       -1.62369   0.00002   0.03741   0.01014   0.04758  -1.57611
   D53       -1.46790   0.00008   0.03440   0.01097   0.04533  -1.42257
   D54        2.56660   0.00005   0.03762   0.01032   0.04791   2.61451
   D55        2.60663   0.00004   0.03149   0.00589   0.03734   2.64397
   D56        0.35794   0.00001   0.03471   0.00524   0.03992   0.39786
   D57       -0.01981   0.00003   0.02383   0.00886   0.03268   0.01286
   D58        3.07971   0.00004   0.02237   0.00597   0.02830   3.10802
   D59       -2.89698  -0.00029  -0.00088  -0.00791  -0.00876  -2.90574
   D60        0.17259  -0.00003  -0.00212  -0.00421  -0.00628   0.16632
   D61        1.72291  -0.00012  -0.00174  -0.00755  -0.00926   1.71365
   D62       -0.04641   0.00000  -0.01405   0.00552  -0.00854  -0.05495
   D63        3.13556  -0.00001  -0.01252   0.00829  -0.00421   3.13134
   D64       -0.29188   0.00001  -0.01925  -0.00121  -0.02054  -0.31242
   D65       -2.16575   0.00002  -0.01822  -0.00575  -0.02403  -2.18978
   D66        1.79413   0.00002  -0.01813  -0.00063  -0.01873   1.77540
   D67       -0.07974   0.00002  -0.01710  -0.00517  -0.02222  -0.10196
   D68       -2.51251  -0.00001  -0.01612  -0.00169  -0.01787  -2.53038
   D69        1.89681  -0.00001  -0.01509  -0.00623  -0.02136   1.87544
         Item               Value     Threshold  Converged?
 Maximum Force            0.001384     0.000450     NO 
 RMS     Force            0.000170     0.000300     YES
 Maximum Displacement     0.161361     0.001800     NO 
 RMS     Displacement     0.031229     0.001200     NO 
 Predicted change in Energy=-3.227843D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 19:00:30 2021, MaxMem=  4294967296 cpu:       100.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.917681    2.092086    1.318545
      2          6           0       -4.013173    1.026110    1.294591
      3          1           0       -1.965907    1.667700    1.617303
      4          1           0       -3.182017    2.856894    2.040770
      5          1           0       -2.803741    2.550098    0.341328
      6          6           0       -3.642740   -0.067610    0.318652
      7          8           0       -4.167468   -0.141691   -0.780064
      8          8           0       -2.720832   -0.931486    0.632503
      9          1           0       -2.381306   -0.832997    1.525431
     10          7           0       -5.290442    1.593125    0.836943
     11          1           0       -4.120386    0.590801    2.284457
     12          1           0       -6.061455    1.132245    1.301911
     13          1           0       -5.350492    2.562927    1.110712
     14          1           0       -6.006841    4.614465   -0.801935
     15          6           0       -6.079574    4.133938   -1.775748
     16          1           0       -7.845236    5.178498   -2.384637
     17          1           0       -6.387849    6.056039   -2.754884
     18          6           0       -6.823886    5.061997   -2.729708
     19          1           0       -7.230383    2.576502   -2.449850
     20          8           0       -4.139845    2.752399   -2.057115
     21          6           0       -4.641085    3.847230   -2.182873
     22          7           0       -6.772876    2.849423   -1.589339
     23          1           0       -7.510750    2.961013   -0.908340
     24          8           0       -3.909233    4.836977   -2.637536
     25          1           0       -6.840979    4.660921   -3.738557
     26          1           0       -4.385456    5.665554   -2.714454
     27         29           0       -5.573495    1.240989   -1.197118
     28         17           0       -6.434821    0.038762   -2.929267
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528718   0.000000
     3  H    1.084081   2.169579   0.000000
     4  H    1.084627   2.144615   1.752835   0.000000
     5  H    1.085224   2.166558   1.763152   1.767857   0.000000
     6  C    2.487927   1.511920   2.740358   3.425008   2.748969
     7  O    3.309967   2.385740   3.723994   4.233170   3.219161
     8  O    3.106668   2.437353   2.880193   4.067891   3.494723
     9  H    2.981041   2.484462   2.536627   3.810775   3.609139
    10  N    2.472023   1.470499   3.415707   2.737109   2.710187
    11  H    2.152520   1.086658   2.499317   2.464772   3.057475
    12  H    3.287079   2.051044   4.142426   3.436785   3.680452
    13  H    2.486655   2.045492   3.537439   2.377752   2.660462
    14  H    4.516829   4.609385   5.555654   4.376032   3.978506
    15  C    4.872512   4.832762   5.875149   4.959081   4.209708
    16  H    6.893497   6.742682   7.931440   6.835180   6.305239
    17  H    6.659415   6.880226   7.610985   6.596224   5.892705
    18  C    6.361380   6.354799   7.349674   6.393992   5.648226
    19  H    5.747596   5.174456   6.714340   6.052565   5.233214
    20  O    3.650312   3.772274   4.404989   4.209633   2.752931
    21  C    4.279087   4.521698   5.133056   4.576986   3.380824
    22  N    4.887932   4.388335   5.897963   5.106076   4.423924
    23  H    5.177870   4.563968   6.228709   5.238895   4.887377
    24  O    4.916114   5.476781   5.650176   5.131872   3.914787
    25  H    6.896772   6.822090   7.836513   7.074117   6.115580
    26  H    5.584722   6.142920   6.371905   5.652343   4.641733
    27  Cu   3.755832   2.947778   4.595404   4.337538   3.428136
    28  Cl   5.884752   4.967918   6.579963   6.574485   5.494391
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219837   0.000000
     8  O    1.301807   2.170686   0.000000
     9  H    1.906134   2.997262   0.960363   0.000000
    10  N    2.396161   2.623998   3.608096   3.850085   0.000000
    11  H    2.127450   3.151198   2.646708   2.372282   2.113997
    12  H    2.873436   3.089452   3.983322   4.177994   1.011468
    13  H    3.234733   3.505643   4.399400   4.529939   1.009490
    14  H    5.363443   5.099489   6.604018   6.945213   3.511075
    15  C    5.289393   4.788375   6.537534   7.017507   3.728889
    16  H    7.245025   6.663711   8.526111   9.015610   5.455314
    17  H    7.381146   6.873271   8.587602   9.046120   5.832934
    18  C    6.762030   6.159223   8.003834   8.520191   5.206296
    19  H    5.246628   4.422466   6.491759   7.137302   3.941244
    20  O    3.720729   3.163444   4.776887   5.364900   3.323155
    21  C    4.751872   4.254842   5.869399   6.384563   3.823865
    22  N    4.684790   4.048436   5.970839   6.522874   3.108494
    23  H    5.063553   4.562977   6.361530   6.828539   3.137976
    24  O    5.732803   5.320152   6.736514   7.198156   4.949981
    25  H    7.003476   6.242229   8.207119   8.819375   5.722826
    26  H    6.528439   6.124824   7.582482   8.014012   5.478694
    27  Cu   2.781690   2.015601   4.025524   4.680145   2.083633
    28  Cl   4.284390   3.129301   5.236535   6.085661   4.232019
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.241943   0.000000
    13  H    2.603866   1.608999   0.000000
    14  H    5.410583   4.068785   2.880595   0.000000
    15  C    5.733891   4.299125   3.366198   1.088351   0.000000
    16  H    7.531395   5.757141   5.028164   2.490537   2.139957
    17  H    7.772076   6.388103   5.312323   2.457093   2.179039
    18  C    7.241709   5.681390   4.813010   2.141063   1.524904
    19  H    6.002395   4.186643   4.026385   2.892399   2.050459
    20  O    4.849962   4.195299   3.396571   2.920350   2.397992
    21  C    5.552702   4.640292   3.605606   2.088284   1.522236
    22  N    5.209930   3.437171   3.065213   2.078988   1.471529
    23  H    5.225555   3.214040   2.983582   2.237626   2.043629
    24  O    6.503892   5.820338   4.614964   2.796230   2.438713
    25  H    7.761714   6.202058   5.489858   3.053144   2.170269
    26  H    7.128288   6.284190   5.018913   2.718714   2.469221
    27  Cu   3.828268   2.548544   2.668957   3.424077   2.993340
    28  Cl   5.730992   4.386111   4.885551   5.064165   4.269341
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741017   0.000000
    18  C    1.084344   1.085763   0.000000
    19  H    2.674450   3.593061   2.534018   0.000000
    20  O    4.441076   4.056407   3.604261   3.120353   0.000000
    21  C    3.475567   2.873537   2.557207   2.896634   1.210666
    22  N    2.684595   3.433530   2.489684   1.012066   2.676019
    23  H    2.684879   3.774893   2.864140   1.613291   3.567381
    24  O    3.958878   2.764673   2.924779   4.021817   2.176129
    25  H    1.763383   1.766152   1.085786   2.481372   3.710233
    26  H    3.509428   2.040512   2.512062   4.207834   2.996480
    27  Cu   4.698403   5.125867   4.302605   2.469456   2.253731
    28  Cl   5.357497   6.019986   5.042230   2.702385   3.659424
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.427434   0.000000
    23  H    3.262636   1.010282   0.000000
    24  O    1.312221   3.639992   4.413648   0.000000
    25  H    2.814565   2.811637   3.368740   3.136619   0.000000
    26  H    1.911603   3.859566   4.510439   0.958772   2.843883
    27  Cu   2.938298   2.044361   2.606691   4.216124   4.445376
    28  Cl   4.275397   3.132012   3.712320   5.430153   4.710018
                   26         27         28
    26  H    0.000000
    27  Cu   4.826025   0.000000
    28  Cl   5.992230   2.277623   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.054579    2.489077   -0.158640
      2          6           0       -2.342653    1.136388   -0.809967
      3          1           0       -2.924397    2.861067    0.370767
      4          1           0       -1.802315    3.208326   -0.930300
      5          1           0       -1.227682    2.412487    0.539991
      6          6           0       -2.732101    0.130170    0.249163
      7          8           0       -1.949074   -0.723469    0.631485
      8          8           0       -3.911664    0.189111    0.796757
      9          1           0       -4.484224    0.861295    0.419078
     10          7           0       -1.145369    0.608989   -1.481329
     11          1           0       -3.163250    1.238278   -1.514994
     12          1           0       -1.411533    0.081639   -2.302380
     13          1           0       -0.581119    1.373467   -1.822307
     14          1           0        2.231078    1.535724   -1.219776
     15          6           0        2.464233    0.709276   -0.551099
     16          1           0        4.292190    0.171405   -1.525102
     17          1           0        4.514788    1.409925   -0.321916
     18          6           0        3.973844    0.494134   -0.540062
     19          1           0        2.212807   -1.316789   -0.741440
     20          8           0        0.821548    0.695174    1.195828
     21          6           0        1.884101    1.115906    0.796232
     22          7           0        1.733463   -0.474061   -1.031812
     23          1           0        1.741094   -0.486863   -2.041984
     24          8           0        2.538556    1.991764    1.521827
     25          1           0        4.260020   -0.263041    0.183623
     26          1           0        3.373123    2.265178    1.137137
     27         29           0       -0.138093   -0.739608   -0.253238
     28         17           0        0.335616   -2.854017    0.448503
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6837524      0.3878370      0.3000776
 Leave Link  202 at Thu Jul 15 19:00:30 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.9999211046 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2152
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.75D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    290.801 Ang**2
 GePol: Cavity volume                                =    304.887 Ang**3
 Leave Link  301 at Thu Jul 15 19:00:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.89D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 19:00:32 2021, MaxMem=  4294967296 cpu:        29.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 19:00:32 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.002214   -0.000260    0.003837 Ang=  -0.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04964621921    
 Leave Link  401 at Thu Jul 15 19:01:01 2021, MaxMem=  4294967296 cpu:       396.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13893312.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2130.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1950    969.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2130.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.05D-12 for   1698   1666.
 E= -2747.58345389078    
 DIIS: error= 4.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58345389078     IErMin= 1 ErrMin= 4.44D-03
 ErrMax= 4.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02
 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.469 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.36D-04 MaxDP=7.29D-02              OVMax= 8.05D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.06D-04    CP:  9.97D-01
 E= -2747.58543107079     Delta-E=       -0.001977180007 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58543107079     IErMin= 2 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.82D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.301D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.301D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=1.08D-02 DE=-1.98D-03 OVMax= 2.03D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  9.97D-01  1.09D+00
 E= -2747.58550051047     Delta-E=       -0.000069439675 Rises=F Damp=F
 DIIS: error= 9.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58550051047     IErMin= 3 ErrMin= 9.51D-05
 ErrMax= 9.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-01 0.314D+00 0.701D+00
 Coeff:     -0.148D-01 0.314D+00 0.701D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.08D-02 DE=-6.94D-05 OVMax= 1.19D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  9.98D-01  1.10D+00  7.11D-01
 E= -2747.58550886634     Delta-E=       -0.000008355876 Rises=F Damp=F
 DIIS: error= 6.42D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58550886634     IErMin= 4 ErrMin= 6.42D-05
 ErrMax= 6.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 5.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-04-0.111D+00 0.383D+00 0.728D+00
 Coeff:      0.323D-04-0.111D+00 0.383D+00 0.728D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.56D-05 MaxDP=3.92D-03 DE=-8.36D-06 OVMax= 5.69D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  9.97D-01  1.11D+00  9.32D-01  8.28D-01
 E= -2747.58551361052     Delta-E=       -0.000004744174 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551361052     IErMin= 5 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-07 BMatP= 2.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-03-0.561D-01 0.140D+00 0.304D+00 0.612D+00
 Coeff:      0.437D-03-0.561D-01 0.140D+00 0.304D+00 0.612D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=4.34D-04 DE=-4.74D-06 OVMax= 3.33D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.08D-06    CP:  9.97D-01  1.11D+00  9.23D-01  8.47D-01  8.86D-01
 E= -2747.58551409468     Delta-E=       -0.000000484164 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551409468     IErMin= 6 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 8.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-04 0.185D-01-0.733D-01-0.135D+00 0.920D-01 0.110D+01
 Coeff:      0.611D-04 0.185D-01-0.733D-01-0.135D+00 0.920D-01 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.25D-06 MaxDP=6.66D-04 DE=-4.84D-07 OVMax= 6.44D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.83D-06    CP:  9.97D-01  1.11D+00  9.49D-01  8.07D-01  1.11D+00
                    CP:  1.61D+00
 E= -2747.58551471031     Delta-E=       -0.000000615631 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58551471031     IErMin= 7 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 3.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03 0.316D-01-0.884D-01-0.182D+00-0.230D+00 0.407D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.170D-03 0.316D-01-0.884D-01-0.182D+00-0.230D+00 0.407D+00
 Coeff:      0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.15D-06 MaxDP=5.89D-04 DE=-6.16D-07 OVMax= 7.45D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  9.97D-01  1.11D+00  9.30D-01  8.66D-01  1.27D+00
                    CP:  2.32D+00  9.38D-01
 E= -2747.58551530117     Delta-E=       -0.000000590856 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551530117     IErMin= 8 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 2.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03 0.396D-02 0.102D-01 0.568D-02-0.251D+00-0.772D+00
 Coeff-Com:  0.671D+00 0.133D+01
 Coeff:     -0.173D-03 0.396D-02 0.102D-01 0.568D-02-0.251D+00-0.772D+00
 Coeff:      0.671D+00 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.53D-03 DE=-5.91D-07 OVMax= 1.23D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  9.97D-01  1.11D+00  9.52D-01  8.11D-01  1.54D+00
                    CP:  3.00D+00  2.37D+00  1.58D+00
 E= -2747.58551603569     Delta-E=       -0.000000734521 Rises=F Damp=F
 DIIS: error= 9.20D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58551603569     IErMin= 9 ErrMin= 9.20D-06
 ErrMax= 9.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 1.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-04-0.332D-01 0.104D+00 0.207D+00 0.110D+00-0.923D+00
 Coeff-Com: -0.839D+00 0.849D+00 0.153D+01
 Coeff:      0.859D-04-0.332D-01 0.104D+00 0.207D+00 0.110D+00-0.923D+00
 Coeff:     -0.839D+00 0.849D+00 0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.48D-03 DE=-7.35D-07 OVMax= 1.81D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.71D-06    CP:  9.97D-01  1.11D+00  9.40D-01  8.38D-01  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2747.58551660596     Delta-E=       -0.000000570270 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551660596     IErMin=10 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 9.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.797D-04-0.119D-01 0.298D-01 0.636D-01 0.106D+00-0.589D-01
 Coeff-Com: -0.483D+00-0.103D+00 0.484D+00 0.974D+00
 Coeff:      0.797D-04-0.119D-01 0.298D-01 0.636D-01 0.106D+00-0.589D-01
 Coeff:     -0.483D+00-0.103D+00 0.484D+00 0.974D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.41D-06 MaxDP=5.45D-04 DE=-5.70D-07 OVMax= 6.19D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  9.97D-01  1.11D+00  9.44D-01  8.36D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.31D+00
 E= -2747.58551666384     Delta-E=       -0.000000057884 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551666384     IErMin=11 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 1.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.618D-05 0.264D-02-0.104D-01-0.192D-01 0.854D-02 0.155D+00
 Coeff-Com:  0.918D-02-0.167D+00-0.156D+00 0.265D+00 0.912D+00
 Coeff:      0.618D-05 0.264D-02-0.104D-01-0.192D-01 0.854D-02 0.155D+00
 Coeff:      0.918D-02-0.167D+00-0.156D+00 0.265D+00 0.912D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=9.00D-05 DE=-5.79D-08 OVMax= 1.33D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.28D-07    CP:  9.97D-01  1.11D+00  9.43D-01  8.42D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.22D+00
 E= -2747.58551666845     Delta-E=       -0.000000004604 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58551666845     IErMin=12 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 2.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-05 0.269D-02-0.815D-02-0.162D-01-0.117D-01 0.668D-01
 Coeff-Com:  0.680D-01-0.459D-01-0.125D+00-0.333D-01 0.346D+00 0.757D+00
 Coeff:     -0.870D-05 0.269D-02-0.815D-02-0.162D-01-0.117D-01 0.668D-01
 Coeff:      0.680D-01-0.459D-01-0.125D+00-0.333D-01 0.346D+00 0.757D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=3.01D-05 DE=-4.60D-09 OVMax= 2.76D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  9.97D-01  1.11D+00  9.42D-01  8.44D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.25D+00  1.22D+00
 E= -2747.58551666989     Delta-E=       -0.000000001443 Rises=F Damp=F
 DIIS: error= 7.94D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58551666989     IErMin=13 ErrMin= 7.94D-07
 ErrMax= 7.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-06-0.231D-02 0.815D-02 0.155D-01 0.725D-03-0.100D+00
 Coeff-Com: -0.343D-01 0.992D-01 0.125D+00-0.110D+00-0.567D+00-0.314D+00
 Coeff-Com:  0.188D+01
 Coeff:      0.358D-06-0.231D-02 0.815D-02 0.155D-01 0.725D-03-0.100D+00
 Coeff:     -0.343D-01 0.992D-01 0.125D+00-0.110D+00-0.567D+00-0.314D+00
 Coeff:      0.188D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.46D-07 MaxDP=4.84D-05 DE=-1.44D-09 OVMax= 3.70D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  9.97D-01  1.11D+00  9.43D-01  8.45D-01  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.27D+00  1.40D+00  2.82D+00
 E= -2747.58551667248     Delta-E=       -0.000000002593 Rises=F Damp=F
 DIIS: error= 6.19D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58551667248     IErMin=14 ErrMin= 6.19D-07
 ErrMax= 6.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 7.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.300D-02 0.903D-02 0.180D-01 0.135D-01-0.690D-01
 Coeff-Com: -0.805D-01 0.514D-01 0.133D+00 0.422D-01-0.384D+00-0.817D+00
 Coeff-Com: -0.224D-01 0.211D+01
 Coeff:      0.101D-04-0.300D-02 0.903D-02 0.180D-01 0.135D-01-0.690D-01
 Coeff:     -0.805D-01 0.514D-01 0.133D+00 0.422D-01-0.384D+00-0.817D+00
 Coeff:     -0.224D-01 0.211D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.04D-07 MaxDP=1.05D-04 DE=-2.59D-09 OVMax= 6.71D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  9.97D-01  1.11D+00  9.44D-01  8.47D-01  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.29D+00  1.68D+00  3.00D+00  2.98D+00
 E= -2747.58551667522     Delta-E=       -0.000000002740 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58551667522     IErMin=15 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 4.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-05 0.526D-03-0.219D-02-0.392D-02 0.243D-02 0.349D-01
 Coeff-Com:  0.233D-02-0.421D-01-0.307D-01 0.598D-01 0.199D+00-0.323D-02
 Coeff-Com: -0.915D+00 0.388D+00 0.131D+01
 Coeff:      0.181D-05 0.526D-03-0.219D-02-0.392D-02 0.243D-02 0.349D-01
 Coeff:      0.233D-02-0.421D-01-0.307D-01 0.598D-01 0.199D+00-0.323D-02
 Coeff:     -0.915D+00 0.388D+00 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.41D-07 MaxDP=7.99D-05 DE=-2.74D-09 OVMax= 4.11D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  9.97D-01  1.11D+00  9.44D-01  8.48D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.27D+00  1.68D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2747.58551667588     Delta-E=       -0.000000000656 Rises=F Damp=F
 DIIS: error= 8.93D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58551667588     IErMin=16 ErrMin= 8.93D-08
 ErrMax= 8.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-05 0.813D-03-0.268D-02-0.515D-02-0.173D-02 0.257D-01
 Coeff-Com:  0.196D-01-0.288D-01-0.362D-01 0.129D-01 0.154D+00 0.166D+00
 Coeff-Com: -0.344D+00-0.290D+00 0.509D+00 0.819D+00
 Coeff:     -0.140D-05 0.813D-03-0.268D-02-0.515D-02-0.173D-02 0.257D-01
 Coeff:      0.196D-01-0.288D-01-0.362D-01 0.129D-01 0.154D+00 0.166D+00
 Coeff:     -0.344D+00-0.290D+00 0.509D+00 0.819D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.56D-05 DE=-6.56D-10 OVMax= 9.94D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.40D-08    CP:  9.97D-01  1.11D+00  9.45D-01  8.47D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.26D+00  1.59D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.32D+00
 E= -2747.58551667591     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 3.82D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58551667591     IErMin=17 ErrMin= 3.82D-08
 ErrMax= 3.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 2.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-06 0.209D-03-0.643D-03-0.124D-02-0.761D-03 0.399D-02
 Coeff-Com:  0.717D-02-0.539D-02-0.811D-02-0.341D-02 0.290D-01 0.563D-01
 Coeff-Com: -0.553D-02-0.144D+00 0.108D-01 0.271D+00 0.791D+00
 Coeff:     -0.677D-06 0.209D-03-0.643D-03-0.124D-02-0.761D-03 0.399D-02
 Coeff:      0.717D-02-0.539D-02-0.811D-02-0.341D-02 0.290D-01 0.563D-01
 Coeff:     -0.553D-02-0.144D+00 0.108D-01 0.271D+00 0.791D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.51D-08 MaxDP=8.33D-06 DE=-3.64D-11 OVMax= 1.69D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  9.97D-01  1.11D+00  9.45D-01  8.47D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.26D+00  1.56D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.41D+00  1.29D+00
 E= -2747.58551667592     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 3.50D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58551667592     IErMin=18 ErrMin= 3.50D-08
 ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 4.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-06-0.204D-03 0.689D-03 0.134D-02 0.356D-03-0.775D-02
 Coeff-Com: -0.369D-02 0.786D-02 0.963D-02-0.633D-02-0.428D-01-0.372D-01
 Coeff-Com:  0.126D+00 0.419D-01-0.184D+00-0.190D+00 0.355D+00 0.929D+00
 Coeff:      0.198D-06-0.204D-03 0.689D-03 0.134D-02 0.356D-03-0.775D-02
 Coeff:     -0.369D-02 0.786D-02 0.963D-02-0.633D-02-0.428D-01-0.372D-01
 Coeff:      0.126D+00 0.419D-01-0.184D+00-0.190D+00 0.355D+00 0.929D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.52D-08 MaxDP=7.95D-06 DE=-2.73D-12 OVMax= 1.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.87D-09    CP:  9.97D-01  1.11D+00  9.45D-01  8.46D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.26D+00  1.54D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.47D+00  1.59D+00  1.79D+00
 E= -2747.58551667585     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 3.18D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58551667592     IErMin=19 ErrMin= 3.18D-08
 ErrMax= 3.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-13 BMatP= 2.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-06-0.599D-04 0.185D-03 0.357D-03 0.240D-03-0.128D-02
 Coeff-Com: -0.189D-02 0.154D-02 0.235D-02 0.724D-03-0.861D-02-0.164D-01
 Coeff-Com:  0.641D-02 0.373D-01-0.713D-02-0.776D-01-0.185D+00 0.152D-01
 Coeff-Com:  0.123D+01
 Coeff:      0.178D-06-0.599D-04 0.185D-03 0.357D-03 0.240D-03-0.128D-02
 Coeff:     -0.189D-02 0.154D-02 0.235D-02 0.724D-03-0.861D-02-0.164D-01
 Coeff:      0.641D-02 0.373D-01-0.713D-02-0.776D-01-0.185D+00 0.152D-01
 Coeff:      0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.70D-08 MaxDP=5.74D-06 DE= 6.82D-11 OVMax= 9.40D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  9.97D-01  1.11D+00  9.45D-01  8.46D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.26D+00  1.53D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.49D+00  1.78D+00  2.26D+00  2.13D+00
 E= -2747.58551667593     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551667593     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 9.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.768D-07 0.112D-03-0.385D-03-0.744D-03-0.147D-03 0.454D-02
 Coeff-Com:  0.166D-02-0.438D-02-0.546D-02 0.435D-02 0.246D-01 0.184D-01
 Coeff-Com: -0.776D-01-0.164D-01 0.117D+00 0.991D-01-0.279D+00-0.606D+00
 Coeff-Com:  0.309D+00 0.141D+01
 Coeff:     -0.768D-07 0.112D-03-0.385D-03-0.744D-03-0.147D-03 0.454D-02
 Coeff:      0.166D-02-0.438D-02-0.546D-02 0.435D-02 0.246D-01 0.184D-01
 Coeff:     -0.776D-01-0.164D-01 0.117D+00 0.991D-01-0.279D+00-0.606D+00
 Coeff:      0.309D+00 0.141D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.07D-08 MaxDP=8.87D-06 DE=-8.46D-11 OVMax= 1.29D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58551667602     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 2.05D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551667602     IErMin=20 ErrMin= 2.05D-08
 ErrMax= 2.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 6.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.681D-04-0.221D-03-0.413D-03-0.231D-03 0.186D-02 0.160D-02
 Coeff-Com: -0.156D-02-0.315D-02 0.832D-04 0.110D-01 0.175D-01-0.158D-01
 Coeff-Com: -0.371D-01 0.223D-01 0.833D-01 0.123D+00-0.881D-01-0.103D+01
 Coeff-Com:  0.219D+00 0.170D+01
 Coeff:      0.681D-04-0.221D-03-0.413D-03-0.231D-03 0.186D-02 0.160D-02
 Coeff:     -0.156D-02-0.315D-02 0.832D-04 0.110D-01 0.175D-01-0.158D-01
 Coeff:     -0.371D-01 0.223D-01 0.833D-01 0.123D+00-0.881D-01-0.103D+01
 Coeff:      0.219D+00 0.170D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.28D-08 MaxDP=1.02D-05 DE=-8.19D-11 OVMax= 1.70D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.02D-08    CP:  1.00D+00
 E= -2747.58551667593     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58551667602     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 3.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.281D-04-0.120D-03-0.719D-03 0.371D-03 0.102D-02
 Coeff-Com:  0.210D-03-0.197D-02-0.466D-02 0.123D-02 0.257D-01-0.859D-02
 Coeff-Com: -0.439D-01-0.208D-01 0.163D+00 0.296D+00-0.294D+00-0.813D+00
 Coeff-Com:  0.789D-01 0.162D+01
 Coeff:      0.133D-04 0.281D-04-0.120D-03-0.719D-03 0.371D-03 0.102D-02
 Coeff:      0.210D-03-0.197D-02-0.466D-02 0.123D-02 0.257D-01-0.859D-02
 Coeff:     -0.439D-01-0.208D-01 0.163D+00 0.296D+00-0.294D+00-0.813D+00
 Coeff:      0.789D-01 0.162D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.53D-08 MaxDP=1.15D-05 DE= 9.00D-11 OVMax= 1.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  1.99D+00
 E= -2747.58551667600     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 3.73D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58551667602     IErMin=20 ErrMin= 3.73D-09
 ErrMax= 3.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-05-0.243D-06 0.101D-04-0.241D-04-0.712D-05 0.384D-04
 Coeff-Com:  0.949D-04-0.329D-03-0.147D-02-0.774D-03 0.529D-02-0.706D-03
 Coeff-Com: -0.139D-01-0.288D-01 0.222D-01 0.237D+00-0.958D-01-0.436D+00
 Coeff-Com:  0.166D+00 0.115D+01
 Coeff:     -0.203D-05-0.243D-06 0.101D-04-0.241D-04-0.712D-05 0.384D-04
 Coeff:      0.949D-04-0.329D-03-0.147D-02-0.774D-03 0.529D-02-0.706D-03
 Coeff:     -0.139D-01-0.288D-01 0.222D-01 0.237D+00-0.958D-01-0.436D+00
 Coeff:      0.166D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.39D-08 MaxDP=4.84D-06 DE=-7.37D-11 OVMax= 4.76D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.85D-09    CP:  1.00D+00  2.34D+00  1.65D+00
 E= -2747.58551667596     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 2.06D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58551667602     IErMin=20 ErrMin= 2.06D-09
 ErrMax= 2.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-15 BMatP= 2.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-04 0.957D-04-0.613D-04-0.197D-03 0.173D-04 0.369D-03
 Coeff-Com:  0.788D-03-0.706D-03-0.508D-02 0.290D-02 0.871D-02 0.103D-02
 Coeff-Com: -0.403D-01-0.555D-01 0.106D+00 0.158D+00-0.950D-01-0.335D+00
 Coeff-Com:  0.195D+00 0.106D+01
 Coeff:      0.244D-04 0.957D-04-0.613D-04-0.197D-03 0.173D-04 0.369D-03
 Coeff:      0.788D-03-0.706D-03-0.508D-02 0.290D-02 0.871D-02 0.103D-02
 Coeff:     -0.403D-01-0.555D-01 0.106D+00 0.158D+00-0.950D-01-0.335D+00
 Coeff:      0.195D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.27D-09 MaxDP=1.18D-06 DE= 3.73D-11 OVMax= 1.41D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.28D-09    CP:  1.00D+00  2.43D+00  1.76D+00  1.21D+00
 E= -2747.58551667595     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58551667602     IErMin=20 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 7.19D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-1.91D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.00D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.02D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.560D-04 0.779D-04 0.302D-03-0.420D-03-0.721D-03 0.876D-03
 Coeff-Com:  0.704D-02-0.107D-02-0.662D-01 0.837D-02 0.129D+00 0.433D-02
 Coeff-Com: -0.351D+00-0.195D+00 0.146D+01
 Coeff:      0.560D-04 0.779D-04 0.302D-03-0.420D-03-0.721D-03 0.876D-03
 Coeff:      0.704D-02-0.107D-02-0.662D-01 0.837D-02 0.129D+00 0.433D-02
 Coeff:     -0.351D+00-0.195D+00 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.66D-09 MaxDP=4.09D-07 DE= 7.28D-12 OVMax= 5.35D-08

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58551668     A.U. after   25 cycles
            NFock= 25  Conv=0.27D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739147057471D+03 PE=-9.663039564927D+03 EE= 2.598307069676D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 19:06:08 2021, MaxMem=  4294967296 cpu:      4277.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13094209D+03


 **** Warning!!: The largest beta MO coefficient is  0.13287711D+03

 Leave Link  801 at Thu Jul 15 19:06:08 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 19:06:11 2021, MaxMem=  4294967296 cpu:        43.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 19:06:11 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 19:11:40 2021, MaxMem=  4294967296 cpu:      4572.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.38D+00 5.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.29D-03 6.39D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.36D-05 5.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-07 4.68D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-09 6.27D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.46D-11 4.37D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-13 3.29D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.27D-15 3.88D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.33D-16 2.07D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 19:33:51 2021, MaxMem=  4294967296 cpu:     18766.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul 15 19:34:07 2021, MaxMem=  4294967296 cpu:       222.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 19:34:07 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 19:38:16 2021, MaxMem=  4294967296 cpu:      3484.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.13317372D-01 5.54367855D+00-4.87203244D+00
 Polarizability= 1.69374602D+02-2.26402395D+00 1.60871318D+02
                -4.36700726D+00-5.02037224D+00 1.34809496D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002028   -0.000017399    0.000021568
      2        6          -0.000012618   -0.000019609   -0.000012815
      3        1          -0.000021677   -0.000025754   -0.000001130
      4        1          -0.000027030   -0.000007843    0.000007293
      5        1           0.000010629   -0.000010404    0.000008428
      6        6          -0.000005819   -0.000000724    0.000001929
      7        8           0.000007527    0.000001167   -0.000008277
      8        8           0.000002562   -0.000003084   -0.000007527
      9        1          -0.000006909    0.000025301    0.000011512
     10        7          -0.000026790   -0.000012305   -0.000034101
     11        1          -0.000005337   -0.000011741   -0.000008197
     12        1          -0.000005492   -0.000014005   -0.000014264
     13        1          -0.000025904   -0.000045650    0.000039441
     14        1           0.000013282    0.000007280    0.000012451
     15        6           0.000024845   -0.000198715   -0.000130166
     16        1           0.000012384   -0.000004010   -0.000015394
     17        1          -0.000007874   -0.000056418   -0.000123222
     18        6           0.000050766    0.000018533    0.000170359
     19        1           0.000005905   -0.000042303   -0.000127835
     20        8          -0.000027305   -0.000023425    0.000053008
     21        6          -0.000029256    0.000105707   -0.000029505
     22        7           0.000064893    0.000073652    0.000032059
     23        1          -0.000003051   -0.000003408   -0.000010530
     24        8          -0.000017694    0.000036872   -0.000008273
     25        1           0.000014121    0.000032469    0.000028832
     26        1          -0.000011200    0.000180357    0.000148865
     27       29           0.000020824    0.000013528    0.000011325
     28       17           0.000004191    0.000001932   -0.000015835
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000198715 RMS     0.000051830
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 19:38:16 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000190513 RMS     0.000054258
 Search for a local minimum.
 Step number  43 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54258D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.22D-06 DEPred=-3.23D-05 R= 3.76D-02
 Trust test= 3.76D-02 RLast= 2.22D-01 DXMaxT set to 3.15D-01
 ITU= -1  0  0  1  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0
 ITU=  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00095   0.00112   0.00208   0.00232   0.00284
     Eigenvalues ---    0.00402   0.00617   0.01176   0.01247   0.01610
     Eigenvalues ---    0.01725   0.02293   0.02467   0.03339   0.03774
     Eigenvalues ---    0.03814   0.03963   0.04200   0.04393   0.04460
     Eigenvalues ---    0.04672   0.04805   0.04979   0.05118   0.05144
     Eigenvalues ---    0.05554   0.05641   0.06062   0.06171   0.06392
     Eigenvalues ---    0.06924   0.07446   0.09395   0.09947   0.10977
     Eigenvalues ---    0.11623   0.11864   0.13291   0.13384   0.15240
     Eigenvalues ---    0.15583   0.16026   0.16058   0.17267   0.17482
     Eigenvalues ---    0.17718   0.18126   0.19227   0.20267   0.21806
     Eigenvalues ---    0.23047   0.23830   0.24293   0.27402   0.27717
     Eigenvalues ---    0.30284   0.31839   0.33421   0.34360   0.35916
     Eigenvalues ---    0.35949   0.36015   0.36208   0.36312   0.36433
     Eigenvalues ---    0.36898   0.37028   0.38137   0.44628   0.47555
     Eigenvalues ---    0.47846   0.49015   0.52395   0.55759   0.56460
     Eigenvalues ---    0.86455   0.86638   2.39443
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41
 RFO step:  Lambda=-2.06943248D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.24D-04 SmlDif=  1.00D-05
 RMS Error=  0.4000289824D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.59481    0.38666    0.01853
 Iteration  1 RMS(Cart)=  0.02010381 RMS(Int)=  0.00010285
 Iteration  2 RMS(Cart)=  0.00020483 RMS(Int)=  0.00002853
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002853
 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88886  -0.00001  -0.00004   0.00013   0.00009   2.88894
    R2        2.04862   0.00000   0.00001   0.00006   0.00007   2.04869
    R3        2.04965   0.00000   0.00012  -0.00019  -0.00007   2.04958
    R4        2.05078   0.00001   0.00004  -0.00012  -0.00008   2.05070
    R5        2.85711  -0.00006   0.00049  -0.00125  -0.00076   2.85635
    R6        2.77884   0.00000   0.00004  -0.00006  -0.00002   2.77882
    R7        2.05349   0.00000  -0.00001   0.00000  -0.00001   2.05348
    R8        2.30516   0.00000  -0.00008   0.00014   0.00006   2.30522
    R9        2.46006  -0.00002   0.00011  -0.00034  -0.00022   2.45984
   R10        3.80893   0.00002  -0.00010   0.00131   0.00121   3.81014
   R11        1.81482   0.00002  -0.00006   0.00008   0.00002   1.81484
   R12        1.91140   0.00000  -0.00008   0.00021   0.00013   1.91153
   R13        1.90766  -0.00001  -0.00009   0.00015   0.00005   1.90771
   R14        2.05669   0.00001  -0.00001   0.00002   0.00000   2.05669
   R15        2.88165  -0.00007   0.00025  -0.00013   0.00012   2.88177
   R16        3.87481   0.00000  -0.00042  -0.00035  -0.00074   3.87407
   R17        2.87661  -0.00017  -0.00020  -0.00042  -0.00060   2.87601
   R18        2.78079  -0.00009   0.00010  -0.00057  -0.00041   2.78038
   R19        2.04911  -0.00002  -0.00004   0.00000  -0.00004   2.04907
   R20        2.05180  -0.00006  -0.00029   0.00001  -0.00027   2.05152
   R21        2.05184  -0.00003   0.00001  -0.00005  -0.00003   2.05180
   R22        1.91253   0.00007   0.00009   0.00009   0.00012   1.91265
   R23        3.04868   0.00004   0.00010   0.00074   0.00081   3.04949
   R24        2.28783   0.00010  -0.00008   0.00004  -0.00005   2.28778
   R25        4.25894   0.00008  -0.00391   0.00979   0.00585   4.26479
   R26        2.47974   0.00008   0.00020   0.00009   0.00029   2.48003
   R27        1.90916  -0.00003  -0.00007   0.00006   0.00000   1.90916
   R28        3.86328  -0.00005   0.00123  -0.00077   0.00046   3.86374
   R29        1.81182   0.00013  -0.00002   0.00013   0.00012   1.81193
   R30        4.30408   0.00000  -0.00023  -0.00064  -0.00087   4.30322
    A1        1.93959  -0.00004   0.00046  -0.00143  -0.00097   1.93863
    A2        1.90443   0.00002  -0.00030   0.00101   0.00071   1.90514
    A3        1.93416   0.00000  -0.00018  -0.00001  -0.00019   1.93397
    A4        1.88231   0.00002  -0.00005   0.00035   0.00030   1.88261
    A5        1.89779   0.00000   0.00006  -0.00023  -0.00017   1.89762
    A6        1.90455   0.00000   0.00001   0.00034   0.00035   1.90490
    A7        1.91661  -0.00013   0.00133  -0.00421  -0.00288   1.91373
    A8        1.93740   0.00006  -0.00048   0.00159   0.00111   1.93851
    A9        1.91321   0.00002  -0.00016   0.00064   0.00048   1.91369
   A10        1.86592   0.00007   0.00031  -0.00093  -0.00063   1.86530
   A11        1.89904   0.00002  -0.00058   0.00203   0.00145   1.90049
   A12        1.93079  -0.00004  -0.00039   0.00080   0.00042   1.93120
   A13        2.11758   0.00011   0.00023  -0.00071  -0.00049   2.11709
   A14        2.09201  -0.00011   0.00009  -0.00031  -0.00022   2.09179
   A15        2.07314   0.00000  -0.00030   0.00096   0.00066   2.07380
   A16        2.03172   0.00016  -0.00006  -0.00030  -0.00035   2.03137
   A17        1.98939  -0.00005   0.00037  -0.00155  -0.00118   1.98821
   A18        1.92127  -0.00001   0.00058  -0.00138  -0.00080   1.92047
   A19        1.91527  -0.00003   0.00021  -0.00017   0.00004   1.91531
   A20        1.84183  -0.00001   0.00031  -0.00080  -0.00049   1.84134
   A21        1.90039   0.00004   0.00027  -0.00032  -0.00001   1.90038
   A22        2.30100   0.00000  -0.00331   0.00189  -0.00132   2.29968
   A23        1.83311  -0.00003   0.00155  -0.00049   0.00105   1.83416
   A24        1.87921  -0.00002   0.00105  -0.00011   0.00087   1.88008
   A25        1.55345  -0.00004  -0.00545   0.00225  -0.00328   1.55017
   A26        1.99168  -0.00005  -0.00229   0.00065  -0.00169   1.98999
   A27        1.96117  -0.00002  -0.00149   0.00045  -0.00100   1.96017
   A28        1.87484   0.00006   0.00733  -0.00337   0.00401   1.87885
   A29        1.89093   0.00008   0.00127  -0.00028   0.00105   1.89198
   A30        1.90292   0.00000   0.00008  -0.00007   0.00001   1.90294
   A31        1.95592   0.00011   0.00072   0.00032   0.00103   1.95695
   A32        1.94350  -0.00003  -0.00095   0.00013  -0.00082   1.94267
   A33        1.86218  -0.00002   0.00059   0.00023   0.00082   1.86300
   A34        1.89710   0.00000   0.00029  -0.00030  -0.00001   1.89709
   A35        1.89965  -0.00007  -0.00066  -0.00033  -0.00099   1.89867
   A36        1.16187  -0.00004   0.00017  -0.00004   0.00012   1.16199
   A37        1.96355   0.00001   0.00063  -0.00116  -0.00047   1.96308
   A38        2.13387  -0.00007   0.00095  -0.00012   0.00093   2.13480
   A39        2.06877  -0.00012  -0.00065  -0.00053  -0.00124   2.06753
   A40        2.07964   0.00019  -0.00024   0.00061   0.00033   2.07997
   A41        1.91036  -0.00001   0.00014   0.00029   0.00038   1.91075
   A42        2.02047   0.00002   0.00066   0.00165   0.00243   2.02290
   A43        1.78869  -0.00002  -0.00068  -0.00145  -0.00220   1.78648
   A44        1.96716  -0.00002   0.00014  -0.00125  -0.00115   1.96601
   A45        1.98516   0.00004   0.00051  -0.00058  -0.00008   1.98508
   A46        1.66620   0.00012  -0.00365   0.01474   0.01109   1.67729
   A47        1.62990  -0.00005   0.00113  -0.00409  -0.00296   1.62694
   A48        1.34115  -0.00004   0.00087  -0.00226  -0.00137   1.33978
   A49        1.88005   0.00004  -0.00128   0.00056  -0.00072   1.87932
   A50        1.61833  -0.00005   0.00060  -0.00280  -0.00221   1.61612
   A51        3.00734   0.00008  -0.00277   0.01249   0.00972   3.01707
   A52        3.21113  -0.00008   0.00107  -0.00328  -0.00222   3.20891
    D1       -1.04215   0.00004   0.00272  -0.01025  -0.00754  -1.04969
    D2       -3.10168   0.00000   0.00180  -0.00744  -0.00564  -3.10732
    D3        1.04328   0.00000   0.00272  -0.00995  -0.00724   1.03605
    D4       -3.11557   0.00002   0.00269  -0.01045  -0.00777  -3.12334
    D5        1.10809  -0.00001   0.00177  -0.00764  -0.00587   1.10222
    D6       -1.03013  -0.00002   0.00269  -0.01015  -0.00747  -1.03760
    D7        1.07008   0.00001   0.00298  -0.01152  -0.00854   1.06154
    D8       -0.98945  -0.00003   0.00207  -0.00871  -0.00664  -0.99609
    D9       -3.12767  -0.00003   0.00298  -0.01122  -0.00824  -3.13591
   D10       -1.80753   0.00000  -0.00308   0.01034   0.00726  -1.80028
   D11        1.30118  -0.00003  -0.00255   0.00823   0.00568   1.30686
   D12        0.29583   0.00004  -0.00272   0.00932   0.00659   0.30243
   D13       -2.87864   0.00001  -0.00219   0.00721   0.00502  -2.87362
   D14        2.38157   0.00004  -0.00333   0.01085   0.00752   2.38909
   D15       -0.79290   0.00000  -0.00279   0.00874   0.00595  -0.78695
   D16       -2.56221  -0.00004   0.00945  -0.02179  -0.01234  -2.57455
   D17       -0.54248  -0.00007   0.01027  -0.02364  -0.01337  -0.55585
   D18        1.63094   0.00005   0.00792  -0.01701  -0.00909   1.62184
   D19       -2.63252   0.00002   0.00874  -0.01887  -0.01012  -2.64264
   D20       -0.43420   0.00000   0.00865  -0.01934  -0.01069  -0.44489
   D21        1.58553  -0.00003   0.00947  -0.02119  -0.01172   1.57381
   D22       -0.02333  -0.00008  -0.00095  -0.00127  -0.00222  -0.02554
   D23       -3.13238  -0.00004  -0.00148   0.00084  -0.00064  -3.13303
   D24        0.07468   0.00001  -0.00029  -0.00083  -0.00113   0.07355
   D25       -3.09896  -0.00002   0.00024  -0.00292  -0.00268  -3.10164
   D26        1.55618  -0.00009   0.00472  -0.02108  -0.01635   1.53983
   D27       -2.83898  -0.00004   0.00322  -0.01963  -0.01641  -2.85539
   D28       -1.13848  -0.00001   0.00635  -0.00204   0.00430  -1.13418
   D29        0.91903   0.00004   0.00756  -0.00161   0.00595   0.92498
   D30        3.05157   0.00001   0.00653  -0.00171   0.00481   3.05638
   D31        1.20651  -0.00002   0.00034   0.00098   0.00134   1.20785
   D32       -3.01917   0.00004   0.00155   0.00141   0.00299  -3.01618
   D33       -0.88663   0.00000   0.00052   0.00131   0.00185  -0.88477
   D34        3.10335   0.00003   0.00562  -0.00161   0.00402   3.10737
   D35       -1.12233   0.00008   0.00683  -0.00118   0.00567  -1.11667
   D36        1.01021   0.00005   0.00580  -0.00128   0.00453   1.01474
   D37        0.94174  -0.00002   0.00690  -0.00211   0.00475   0.94650
   D38        2.99925   0.00003   0.00812  -0.00168   0.00640   3.00565
   D39       -1.15140   0.00000   0.00709  -0.00178   0.00527  -1.14613
   D40        0.02789   0.00001  -0.02066   0.00878  -0.01197   0.01592
   D41       -1.97520  -0.00001  -0.01458   0.00628  -0.00824  -1.98344
   D42        2.30063   0.00005  -0.01116   0.00526  -0.00585   2.29478
   D43        1.74338   0.00004   0.01997  -0.00259   0.01734   1.76072
   D44       -1.35205   0.00006   0.01827  -0.00157   0.01668  -1.33537
   D45       -2.45996   0.00004   0.02005  -0.00294   0.01708  -2.44288
   D46        0.72780   0.00006   0.01835  -0.00192   0.01642   0.74422
   D47       -0.76833   0.00001   0.01643  -0.00175   0.01462  -0.75371
   D48        2.41943   0.00003   0.01473  -0.00073   0.01396   2.43339
   D49       -0.26102   0.00004   0.01742  -0.00210   0.01535  -0.24567
   D50        2.92674   0.00006   0.01573  -0.00108   0.01469   2.94143
   D51        0.67000   0.00000  -0.01636   0.00668  -0.00968   0.66032
   D52       -1.57611   0.00002  -0.01723   0.00677  -0.01046  -1.58657
   D53       -1.42257  -0.00002  -0.01649   0.00688  -0.00963  -1.43220
   D54        2.61451  -0.00001  -0.01736   0.00697  -0.01041   2.60410
   D55        2.64397   0.00000  -0.01341   0.00592  -0.00751   2.63647
   D56        0.39786   0.00002  -0.01428   0.00601  -0.00829   0.38958
   D57        0.01286  -0.00005  -0.01194  -0.00152  -0.01348  -0.00061
   D58        3.10802  -0.00008  -0.01024  -0.00257  -0.01285   3.09517
   D59       -2.90574  -0.00006   0.00350   0.00013   0.00364  -2.90210
   D60        0.16632   0.00003   0.00243   0.00341   0.00586   0.17218
   D61        1.71365  -0.00005   0.00366  -0.00047   0.00321   1.71686
   D62       -0.05495   0.00010   0.00269   0.00364   0.00633  -0.04862
   D63        3.13134   0.00013   0.00102   0.00465   0.00568   3.13702
   D64       -0.31242  -0.00001   0.00727  -0.00499   0.00227  -0.31015
   D65       -2.18978  -0.00006   0.00874  -0.00626   0.00246  -2.18732
   D66        1.77540   0.00001   0.00660  -0.00502   0.00160   1.77700
   D67       -0.10196  -0.00004   0.00807  -0.00629   0.00180  -0.10016
   D68       -2.53038   0.00000   0.00636  -0.00572   0.00063  -2.52976
   D69        1.87544  -0.00005   0.00783  -0.00699   0.00082   1.87627
         Item               Value     Threshold  Converged?
 Maximum Force            0.000191     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.100031     0.001800     NO 
 RMS     Displacement     0.020132     0.001200     NO 
 Predicted change in Energy=-9.402870D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 19:38:20 2021, MaxMem=  4294967296 cpu:        56.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.904392    2.087481    1.294942
      2          6           0       -4.009562    1.031208    1.292839
      3          1           0       -1.956125    1.658932    1.598996
      4          1           0       -3.159335    2.867924    2.003636
      5          1           0       -2.788400    2.526027    0.309120
      6          6           0       -3.653006   -0.075534    0.327092
      7          8           0       -4.180172   -0.153380   -0.770229
      8          8           0       -2.739555   -0.945763    0.647565
      9          1           0       -2.397059   -0.840482    1.538592
     10          7           0       -5.285384    1.601929    0.835796
     11          1           0       -4.113456    0.609154    2.288776
     12          1           0       -6.056891    1.145314    1.304288
     13          1           0       -5.341348    2.572664    1.107220
     14          1           0       -6.031716    4.619282   -0.799575
     15          6           0       -6.088148    4.134463   -1.772342
     16          1           0       -7.851577    5.167845   -2.406417
     17          1           0       -6.393842    6.049061   -2.768340
     18          6           0       -6.826130    5.053629   -2.739832
     19          1           0       -7.226201    2.572026   -2.455286
     20          8           0       -4.139240    2.763098   -2.042350
     21          6           0       -4.643108    3.857445   -2.161386
     22          7           0       -6.775599    2.846262   -1.591478
     23          1           0       -7.517903    2.952692   -0.914475
     24          8           0       -3.909203    4.856103   -2.593127
     25          1           0       -6.830717    4.645483   -3.745957
     26          1           0       -4.386784    5.684716   -2.661520
     27         29           0       -5.573685    1.240244   -1.195858
     28         17           0       -6.421411    0.045087   -2.938969
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528763   0.000000
     3  H    1.084118   2.168956   0.000000
     4  H    1.084590   2.145144   1.753029   0.000000
     5  H    1.085182   2.166431   1.763040   1.768013   0.000000
     6  C    2.485113   1.511515   2.739620   3.423223   2.741529
     7  O    3.303634   2.385080   3.720764   4.226667   3.206438
     8  O    3.105935   2.436741   2.881565   4.069318   3.488589
     9  H    2.981563   2.482697   2.538729   3.814395   3.605292
    10  N    2.472994   1.470488   3.416092   2.736179   2.714088
    11  H    2.152903   1.086653   2.496379   2.468541   3.057648
    12  H    3.290291   2.050538   4.143300   3.442717   3.685073
    13  H    2.491866   2.045531   3.540690   2.377377   2.675198
    14  H    4.536207   4.619695   5.579180   4.379020   4.016220
    15  C    4.871823   4.831775   5.879437   4.943690   4.219939
    16  H    6.903864   6.749618   7.944316   6.837787   6.323694
    17  H    6.661880   6.881630   7.618411   6.584332   5.906078
    18  C    6.360618   6.354162   7.352982   6.381472   5.655807
    19  H    5.742562   5.173908   6.711530   6.042262   5.228588
    20  O    3.621991   3.760286   4.386863   4.164277   2.722202
    21  C    4.254657   4.507845   5.117988   4.530799   3.363929
    22  N    4.888089   4.389154   5.900526   5.099282   4.428610
    23  H    5.187928   4.568675   6.238968   5.245919   4.903818
    24  O    4.877703   5.453497   5.622304   5.064127   3.886965
    25  H    6.882591   6.812588   7.826215   7.049579   6.105413
    26  H    5.548979   6.118365   6.345631   5.586110   4.621348
    27  Cu   3.747935   2.946828   4.590561   4.326106   3.417018
    28  Cl   5.870843   4.969673   6.567830   6.560403   5.468447
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219868   0.000000
     8  O    1.301689   2.171034   0.000000
     9  H    1.905330   2.997041   0.960373   0.000000
    10  N    2.395270   2.623341   3.606579   3.847300   0.000000
    11  H    2.128149   3.153319   2.645551   2.368594   2.114278
    12  H    2.867760   3.084202   3.976003   4.170451   1.011536
    13  H    3.236055   3.507771   4.399992   4.528188   1.009519
    14  H    5.382280   5.119314   6.625878   6.963245   3.512245
    15  C    5.297321   4.798979   6.548108   7.023994   3.722974
    16  H    7.252110   6.668715   8.534388   9.023018   5.460133
    17  H    7.389489   6.882082   8.599406   9.054819   5.830563
    18  C    6.766318   6.163877   8.010447   8.524209   5.203196
    19  H    5.245848   4.421034   6.490956   7.135607   3.941963
    20  O    3.729411   3.182108   4.790659   5.370673   3.308426
    21  C    4.758271   4.270403   5.880861   6.387886   3.805649
    22  N    4.687045   4.050746   5.973476   6.523882   3.108177
    23  H    5.064491   4.561681   6.361645   6.828525   3.141998
    24  O    5.737103   5.337724   6.747726   7.197830   4.923518
    25  H    6.998254   6.237742   8.203820   8.813602   5.713469
    26  H    6.530751   6.140279   7.591222   8.011127   5.450490
    27  Cu   2.782024   2.016240   4.026056   4.679486   2.083639
    28  Cl   4.283196   3.125056   5.234604   6.085080   4.238297
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.243574   0.000000
    13  H    2.599840   1.608777   0.000000
    14  H    5.412833   4.061444   2.881166   0.000000
    15  C    5.728865   4.289713   3.359881   1.088352   0.000000
    16  H    7.536582   5.759426   5.038041   2.488927   2.140003
    17  H    7.769632   6.383305   5.311596   2.459968   2.179713
    18  C    7.238707   5.676405   4.812440   2.141110   1.524967
    19  H    6.004013   4.187742   4.030399   2.891268   2.050070
    20  O    4.837230   4.182655   3.376554   2.927691   2.398289
    21  C    5.534968   4.622265   3.580780   2.088817   1.521918
    22  N    5.210378   3.434419   3.068371   2.079440   1.471313
    23  H    5.229078   3.213111   2.994839   2.235950   2.043701
    24  O    6.473892   5.794166   4.577958   2.788902   2.437674
    25  H    7.751997   6.193138   5.483440   3.052909   2.169725
    26  H    7.095173   6.254843   4.979906   2.703293   2.467501
    27  Cu   3.830564   2.548182   2.670860   3.432890   2.995582
    28  Cl   5.742312   4.398705   4.891505   5.064793   4.265569
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741413   0.000000
    18  C    1.084321   1.085620   0.000000
    19  H    2.670536   3.588955   2.529699   0.000000
    20  O    4.438108   4.050660   3.598944   3.120313   0.000000
    21  C    3.474400   2.869956   2.555590   2.900181   1.210640
    22  N    2.685442   3.433462   2.488722   1.012132   2.675928
    23  H    2.691493   3.779924   2.867824   1.613720   3.566989
    24  O    3.959085   2.761754   2.927286   4.029700   2.176451
    25  H    1.763344   1.765397   1.085767   2.474159   3.699959
    26  H    3.512410   2.042655   2.520876   4.218254   2.996748
    27  Cu   4.698968   5.125435   4.300510   2.467916   2.256827
    28  Cl   5.345245   6.006462   5.028812   2.695748   3.660576
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.427921   0.000000
    23  H    3.261565   1.010285   0.000000
    24  O    1.312377   3.641289   4.411752   0.000000
    25  H    2.813805   2.807491   3.369726   3.147796   0.000000
    26  H    1.911741   3.861120   4.507774   0.958833   2.868591
    27  Cu   2.940742   2.044605   2.606077   4.218684   4.436077
    28  Cl   4.277976   3.128540   3.708779   5.438444   4.688539
                   26         27         28
    26  H    0.000000
    27  Cu   4.828067   0.000000
    28  Cl   6.001842   2.277164   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.00D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.041664    2.486541   -0.128666
      2          6           0       -2.334140    1.147306   -0.805441
      3          1           0       -2.915483    2.857955    0.394597
      4          1           0       -1.771544    3.215846   -0.884632
      5          1           0       -1.225830    2.390120    0.580374
      6          6           0       -2.737020    0.128750    0.236149
      7          8           0       -1.959422   -0.731070    0.615790
      8          8           0       -3.921761    0.184381    0.772514
      9          1           0       -4.487206    0.864260    0.397879
     10          7           0       -1.135904    0.621054   -1.475979
     11          1           0       -3.148877    1.266519   -1.514529
     12          1           0       -1.401345    0.100080   -2.301408
     13          1           0       -0.568731    1.386190   -1.810657
     14          1           0        2.250667    1.519786   -1.232499
     15          6           0        2.470102    0.698161   -0.553315
     16          1           0        4.302748    0.138125   -1.505881
     17          1           0        4.525397    1.380752   -0.306370
     18          6           0        3.977592    0.469576   -0.526000
     19          1           0        2.208947   -1.327403   -0.731291
     20          8           0        0.822400    0.703614    1.189337
     21          6           0        1.883666    1.123198    0.785218
     22          7           0        1.734429   -0.484179   -1.028306
     23          1           0        1.743619   -0.503319   -2.038368
     24          8           0        2.532558    2.014027    1.497746
     25          1           0        4.248849   -0.286240    0.204790
     26          1           0        3.364222    2.288849    1.107657
     27         29           0       -0.140058   -0.740752   -0.253144
     28         17           0        0.332068   -2.850391    0.462396
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6852636      0.3884801      0.2996690
 Leave Link  202 at Thu Jul 15 19:38:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.2720782688 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2154
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.56D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    290.666 Ang**2
 GePol: Cavity volume                                =    304.684 Ang**3
 Leave Link  301 at Thu Jul 15 19:38:20 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.05D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.82D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 19:38:23 2021, MaxMem=  4294967296 cpu:        28.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 19:38:23 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000957    0.000746    0.000739 Ang=   0.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04983250429    
 Leave Link  401 at Thu Jul 15 19:38:51 2021, MaxMem=  4294967296 cpu:       394.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13919148.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2141.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.27D-15 for   1383    360.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2141.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.53D-11 for    849    812.
 E= -2747.58466879692    
 DIIS: error= 3.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58466879692     IErMin= 1 ErrMin= 3.10D-03
 ErrMax= 3.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.47D-02
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.469 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.29D-03 MaxDP=1.33D-01              OVMax= 5.29D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.81D-04    CP:  1.01D+00
 E= -2747.58548286739     Delta-E=       -0.000814070470 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58548286739     IErMin= 2 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.47D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.145D-01 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.145D-01 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.52D-05 MaxDP=6.61D-03 DE=-8.14D-04 OVMax= 1.75D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.96D-05    CP:  1.01D+00  1.03D+00
 E= -2747.58551360154     Delta-E=       -0.000030734147 Rises=F Damp=F
 DIIS: error= 5.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58551360154     IErMin= 3 ErrMin= 5.51D-05
 ErrMax= 5.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 6.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-02 0.267D+00 0.740D+00
 Coeff:     -0.672D-02 0.267D+00 0.740D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.37D-05 MaxDP=1.04D-02 DE=-3.07D-05 OVMax= 7.37D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.23D-05    CP:  1.01D+00  1.08D+00  6.96D-01
 E= -2747.58551670462     Delta-E=       -0.000003103088 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58551670462     IErMin= 4 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.134D+00 0.452D+00 0.682D+00
 Coeff:      0.111D-03-0.134D+00 0.452D+00 0.682D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.81D-05 MaxDP=4.33D-03 DE=-3.10D-06 OVMax= 3.98D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  1.01D+00  1.06D+00  9.66D-01  6.46D-01
 E= -2747.58551911765     Delta-E=       -0.000002413028 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551911765     IErMin= 5 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03-0.644D-01 0.158D+00 0.272D+00 0.633D+00
 Coeff:      0.278D-03-0.644D-01 0.158D+00 0.272D+00 0.633D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.83D-03 DE=-2.41D-06 OVMax= 1.70D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.65D-06    CP:  1.01D+00  1.07D+00  9.28D-01  7.68D-01  7.94D-01
 E= -2747.58551935597     Delta-E=       -0.000000238323 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551935597     IErMin= 6 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 4.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-04 0.150D-01-0.738D-01-0.102D+00 0.265D+00 0.896D+00
 Coeff:      0.734D-04 0.150D-01-0.738D-01-0.102D+00 0.265D+00 0.896D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.72D-06 MaxDP=1.10D-03 DE=-2.38D-07 OVMax= 2.57D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.01D+00  1.07D+00  9.52D-01  7.48D-01  1.06D+00
                    CP:  1.48D+00
 E= -2747.58551961428     Delta-E=       -0.000000258310 Rises=F Damp=F
 DIIS: error= 8.50D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58551961428     IErMin= 7 ErrMin= 8.50D-06
 ErrMax= 8.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-04 0.307D-01-0.896D-01-0.145D+00-0.123D+00 0.380D+00
 Coeff-Com:  0.947D+00
 Coeff:     -0.714D-04 0.307D-01-0.896D-01-0.145D+00-0.123D+00 0.380D+00
 Coeff:      0.947D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.43D-03 DE=-2.58D-07 OVMax= 2.88D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  1.01D+00  1.07D+00  9.28D-01  8.16D-01  1.22D+00
                    CP:  2.25D+00  1.31D+00
 E= -2747.58551984628     Delta-E=       -0.000000232000 Rises=F Damp=F
 DIIS: error= 7.59D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551984628     IErMin= 8 ErrMin= 7.59D-06
 ErrMax= 7.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-04-0.842D-02 0.471D-01 0.623D-01-0.179D+00-0.640D+00
 Coeff-Com:  0.575D-01 0.166D+01
 Coeff:     -0.574D-04-0.842D-02 0.471D-01 0.623D-01-0.179D+00-0.640D+00
 Coeff:      0.575D-01 0.166D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=2.04D-03 DE=-2.32D-07 OVMax= 4.92D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.82D-06    CP:  1.01D+00  1.07D+00  9.14D-01  8.86D-01  1.46D+00
                    CP:  3.00D+00  2.41D+00  2.51D+00
 E= -2747.58552015400     Delta-E=       -0.000000307715 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58552015400     IErMin= 9 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 7.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-04-0.422D-01 0.135D+00 0.211D+00 0.441D-01-0.849D+00
 Coeff-Com: -0.105D+01 0.951D+00 0.161D+01
 Coeff:      0.528D-04-0.422D-01 0.135D+00 0.211D+00 0.441D-01-0.849D+00
 Coeff:     -0.105D+01 0.951D+00 0.161D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=3.04D-03 DE=-3.08D-07 OVMax= 7.77D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.27D-06    CP:  1.01D+00  1.08D+00  8.86D-01  1.01D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58552043124     Delta-E=       -0.000000277243 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58552043124     IErMin=10 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-09 BMatP= 4.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-04-0.137D-01 0.341D-01 0.590D-01 0.883D-01-0.764D-01
 Coeff-Com: -0.457D+00-0.267D+00 0.631D+00 0.100D+01
 Coeff:      0.445D-04-0.137D-01 0.341D-01 0.590D-01 0.883D-01-0.764D-01
 Coeff:     -0.457D+00-0.267D+00 0.631D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.40D-03 DE=-2.77D-07 OVMax= 3.47D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  1.01D+00  1.08D+00  8.71D-01  1.08D+00  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2747.58552047137     Delta-E=       -0.000000040126 Rises=F Damp=F
 DIIS: error= 7.99D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58552047137     IErMin=11 ErrMin= 7.99D-07
 ErrMax= 7.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-10 BMatP= 9.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.387D-02-0.138D-01-0.203D-01 0.299D-02 0.111D+00
 Coeff-Com:  0.740D-01-0.156D+00-0.138D+00 0.133D+00 0.100D+01
 Coeff:     -0.101D-05 0.387D-02-0.138D-01-0.203D-01 0.299D-02 0.111D+00
 Coeff:      0.740D-01-0.156D+00-0.138D+00 0.133D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.54D-04 DE=-4.01D-08 OVMax= 4.96D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  1.01D+00  1.08D+00  8.68D-01  1.09D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.18D+00
 E= -2747.58552047330     Delta-E=       -0.000000001933 Rises=F Damp=F
 DIIS: error= 6.78D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58552047330     IErMin=12 ErrMin= 6.78D-07
 ErrMax= 6.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 8.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-05 0.230D-02-0.691D-02-0.109D-01-0.615D-02 0.392D-01
 Coeff-Com:  0.591D-01-0.256D-01-0.912D-01-0.433D-01 0.298D+00 0.785D+00
 Coeff:     -0.400D-05 0.230D-02-0.691D-02-0.109D-01-0.615D-02 0.392D-01
 Coeff:      0.591D-01-0.256D-01-0.912D-01-0.433D-01 0.298D+00 0.785D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.32D-07 MaxDP=5.90D-05 DE=-1.93D-09 OVMax= 1.26D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.01D+00  1.08D+00  8.67D-01  1.09D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.24D+00  1.21D+00
 E= -2747.58552047386     Delta-E=       -0.000000000557 Rises=F Damp=F
 DIIS: error= 6.17D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58552047386     IErMin=13 ErrMin= 6.17D-07
 ErrMax= 6.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-06-0.214D-02 0.769D-02 0.113D-01-0.222D-02-0.620D-01
 Coeff-Com: -0.414D-01 0.890D-01 0.780D-01-0.786D-01-0.573D+00 0.845D-01
 Coeff-Com:  0.149D+01
 Coeff:      0.384D-06-0.214D-02 0.769D-02 0.113D-01-0.222D-02-0.620D-01
 Coeff:     -0.414D-01 0.890D-01 0.780D-01-0.786D-01-0.573D+00 0.845D-01
 Coeff:      0.149D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.23D-07 MaxDP=1.21D-04 DE=-5.57D-10 OVMax= 2.31D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.01D+00  1.09D+00  8.66D-01  1.09D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.32D+00  1.73D+00  2.55D+00
 E= -2747.58552047478     Delta-E=       -0.000000000918 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58552047478     IErMin=14 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-05-0.306D-02 0.953D-02 0.148D-01 0.508D-02-0.596D-01
 Coeff-Com: -0.743D-01 0.561D-01 0.120D+00 0.158D-01-0.514D+00-0.743D+00
 Coeff-Com:  0.461D+00 0.171D+01
 Coeff:      0.406D-05-0.306D-02 0.953D-02 0.148D-01 0.508D-02-0.596D-01
 Coeff:     -0.743D-01 0.561D-01 0.120D+00 0.158D-01-0.514D+00-0.743D+00
 Coeff:      0.461D+00 0.171D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.19D-04 DE=-9.18D-10 OVMax= 3.84D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.20D-07    CP:  1.01D+00  1.09D+00  8.63D-01  1.09D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.46D+00  2.47D+00  3.00D+00  3.00D+00
 E= -2747.58552047586     Delta-E=       -0.000000001084 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58552047586     IErMin=15 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-05-0.151D-03-0.246D-03-0.709D-04 0.563D-02 0.107D-01
 Coeff-Com: -0.877D-02-0.383D-01 0.115D-01 0.681D-01 0.136D+00-0.495D+00
 Coeff-Com: -0.866D+00 0.103D+01 0.115D+01
 Coeff:      0.205D-05-0.151D-03-0.246D-03-0.709D-04 0.563D-02 0.107D-01
 Coeff:     -0.877D-02-0.383D-01 0.115D-01 0.681D-01 0.136D+00-0.495D+00
 Coeff:     -0.866D+00 0.103D+01 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=2.06D-04 DE=-1.08D-09 OVMax= 3.38D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  1.01D+00  1.09D+00  8.62D-01  1.09D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.58D+00  2.96D+00  3.00D+00  3.00D+00  2.15D+00
 E= -2747.58552047628     Delta-E=       -0.000000000417 Rises=F Damp=F
 DIIS: error= 8.96D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58552047628     IErMin=16 ErrMin= 8.96D-08
 ErrMax= 8.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 8.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-06 0.107D-02-0.352D-02-0.557D-02 0.114D-02 0.234D-01
 Coeff-Com:  0.265D-01-0.373D-01-0.373D-01 0.201D-01 0.237D+00 0.829D-01
 Coeff-Com: -0.491D+00-0.224D+00 0.411D+00 0.995D+00
 Coeff:     -0.735D-06 0.107D-02-0.352D-02-0.557D-02 0.114D-02 0.234D-01
 Coeff:      0.265D-01-0.373D-01-0.373D-01 0.201D-01 0.237D+00 0.829D-01
 Coeff:     -0.491D+00-0.224D+00 0.411D+00 0.995D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.50D-07 MaxDP=7.95D-05 DE=-4.17D-10 OVMax= 1.37D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.01D+00  1.09D+00  8.62D-01  1.09D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.50D+00
 E= -2747.58552047635     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58552047635     IErMin=17 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-06 0.300D-03-0.893D-03-0.150D-02-0.243D-03 0.437D-02
 Coeff-Com:  0.871D-02-0.567D-02-0.110D-01-0.289D-02 0.472D-01 0.813D-01
 Coeff-Com: -0.298D-01-0.171D+00-0.391D-01 0.247D+00 0.873D+00
 Coeff:     -0.441D-06 0.300D-03-0.893D-03-0.150D-02-0.243D-03 0.437D-02
 Coeff:      0.871D-02-0.567D-02-0.110D-01-0.289D-02 0.472D-01 0.813D-01
 Coeff:     -0.298D-01-0.171D+00-0.391D-01 0.247D+00 0.873D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.91D-05 DE=-6.91D-11 OVMax= 1.96D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.01D+00  1.09D+00  8.62D-01  1.09D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.63D+00  2.98D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.64D+00  1.22D+00
 E= -2747.58552047637     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.75D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58552047637     IErMin=18 ErrMin= 1.75D-08
 ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-06-0.213D-03 0.721D-03 0.109D-02-0.136D-03-0.528D-02
 Coeff-Com: -0.452D-02 0.754D-02 0.752D-02-0.519D-02-0.498D-01-0.102D-01
 Coeff-Com:  0.109D+00 0.353D-01-0.102D+00-0.205D+00 0.138D+00 0.108D+01
 Coeff:      0.124D-06-0.213D-03 0.721D-03 0.109D-02-0.136D-03-0.528D-02
 Coeff:     -0.452D-02 0.754D-02 0.752D-02-0.519D-02-0.498D-01-0.102D-01
 Coeff:      0.109D+00 0.353D-01-0.102D+00-0.205D+00 0.138D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=7.70D-06 DE=-2.00D-11 OVMax= 6.80D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.01D+00  1.09D+00  8.62D-01  1.09D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.63D+00  2.96D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.70D+00  1.40D+00  1.56D+00
 E= -2747.58552047635     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58552047637     IErMin=19 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 6.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.801D-07-0.540D-04 0.163D-03 0.257D-03 0.122D-03-0.931D-03
 Coeff-Com: -0.133D-02 0.731D-03 0.208D-02 0.619D-03-0.804D-02-0.150D-01
 Coeff-Com:  0.444D-02 0.298D-01 0.107D-01-0.443D-01-0.157D+00-0.432D-01
 Coeff-Com:  0.122D+01
 Coeff:      0.801D-07-0.540D-04 0.163D-03 0.257D-03 0.122D-03-0.931D-03
 Coeff:     -0.133D-02 0.731D-03 0.208D-02 0.619D-03-0.804D-02-0.150D-01
 Coeff:      0.444D-02 0.298D-01 0.107D-01-0.443D-01-0.157D+00-0.432D-01
 Coeff:      0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=2.45D-06 DE= 1.09D-11 OVMax= 5.72D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.57D-09    CP:  1.01D+00  1.09D+00  8.62D-01  1.09D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.63D+00  2.94D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.72D+00  1.49D+00  1.66D+00  1.30D+00
 E= -2747.58552047634     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58552047637     IErMin=20 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.770D-07 0.118D-03-0.396D-03-0.596D-03 0.238D-04 0.293D-02
 Coeff-Com:  0.245D-02-0.396D-02-0.420D-02 0.264D-02 0.266D-01 0.811D-02
 Coeff-Com: -0.569D-01-0.239D-01 0.522D-01 0.111D+00-0.458D-01-0.552D+00
 Coeff-Com: -0.148D+00 0.163D+01
 Coeff:     -0.770D-07 0.118D-03-0.396D-03-0.596D-03 0.238D-04 0.293D-02
 Coeff:      0.245D-02-0.396D-02-0.420D-02 0.264D-02 0.266D-01 0.811D-02
 Coeff:     -0.569D-01-0.239D-01 0.522D-01 0.111D+00-0.458D-01-0.552D+00
 Coeff:     -0.148D+00 0.163D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=2.22D-06 DE= 1.82D-11 OVMax= 8.33D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58552047630     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58552047637     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 1.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-04-0.150D-03-0.225D-03-0.117D-03 0.963D-03 0.108D-02
 Coeff-Com: -0.772D-03-0.186D-02-0.210D-03 0.787D-02 0.114D-01-0.799D-02
 Coeff-Com: -0.231D-01-0.284D-02 0.400D-01 0.108D+00-0.171D-01-0.869D+00
 Coeff-Com:  0.101D+00 0.165D+01
 Coeff:      0.474D-04-0.150D-03-0.225D-03-0.117D-03 0.963D-03 0.108D-02
 Coeff:     -0.772D-03-0.186D-02-0.210D-03 0.787D-02 0.114D-01-0.799D-02
 Coeff:     -0.231D-01-0.284D-02 0.400D-01 0.108D+00-0.171D-01-0.869D+00
 Coeff:      0.101D+00 0.165D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=5.04D-06 DE= 3.73D-11 OVMax= 1.04D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00
 E= -2747.58552047629     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 6.87D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58552047637     IErMin=20 ErrMin= 6.87D-09
 ErrMax= 6.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-14 BMatP= 1.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-04 0.136D-04-0.125D-03-0.402D-03 0.170D-03 0.101D-02
 Coeff-Com:  0.242D-04-0.167D-02-0.549D-02 0.571D-02 0.206D-01-0.651D-02
 Coeff-Com: -0.280D-01-0.300D-01 0.947D-01 0.312D+00-0.334D+00-0.116D+01
 Coeff-Com:  0.772D+00 0.136D+01
 Coeff:      0.139D-04 0.136D-04-0.125D-03-0.402D-03 0.170D-03 0.101D-02
 Coeff:      0.242D-04-0.167D-02-0.549D-02 0.571D-02 0.206D-01-0.651D-02
 Coeff:     -0.280D-01-0.300D-01 0.947D-01 0.312D+00-0.334D+00-0.116D+01
 Coeff:      0.772D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=2.41D-06 DE= 6.37D-12 OVMax= 1.16D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.89D-09    CP:  1.00D+00  1.55D+00
 E= -2747.58552047637     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 2.40D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58552047637     IErMin=20 ErrMin= 2.40D-09
 ErrMax= 2.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 5.07D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.01D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.01D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.59D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.70D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.70D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.249D-04 0.456D-06-0.332D-03-0.137D-02-0.199D-03 0.366D-02
 Coeff-Com:  0.970D-03-0.706D-02-0.210D-01 0.382D-02 0.207D+00-0.900D-01
 Coeff-Com: -0.412D+00 0.113D+00 0.120D+01
 Coeff:      0.249D-04 0.456D-06-0.332D-03-0.137D-02-0.199D-03 0.366D-02
 Coeff:      0.970D-03-0.706D-02-0.210D-01 0.382D-02 0.207D+00-0.900D-01
 Coeff:     -0.412D+00 0.113D+00 0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=2.58D-06 DE=-7.28D-11 OVMax= 4.30D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.66D-09    CP:  1.00D+00  1.26D+00  2.08D+00
 E= -2747.58552047630     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 9.61D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.58552047637     IErMin=16 ErrMin= 9.61D-10
 ErrMax= 9.61D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.81D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.283D-04 0.126D-03-0.884D-03-0.167D-02 0.167D-02 0.312D-02
 Coeff-Com:  0.133D-02-0.178D-01-0.410D-01 0.110D+00 0.180D+00-0.247D+00
 Coeff-Com: -0.259D+00 0.289D+00 0.981D+00
 Coeff:      0.283D-04 0.126D-03-0.884D-03-0.167D-02 0.167D-02 0.312D-02
 Coeff:      0.133D-02-0.178D-01-0.410D-01 0.110D+00 0.180D+00-0.247D+00
 Coeff:     -0.259D+00 0.289D+00 0.981D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.86D-09 MaxDP=4.91D-07 DE= 6.09D-11 OVMax= 1.43D-07

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58552048     A.U. after   24 cycles
            NFock= 24  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739149385031D+03 PE=-9.663580687203D+03 EE= 2.598573703426D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 19:43:35 2021, MaxMem=  4294967296 cpu:      4117.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13405948D+03


 **** Warning!!: The largest beta MO coefficient is  0.13549871D+03

 Leave Link  801 at Thu Jul 15 19:43:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 19:43:38 2021, MaxMem=  4294967296 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 19:43:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 19:49:09 2021, MaxMem=  4294967296 cpu:      4608.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.36D+00 5.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-03 6.30D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-05 5.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-07 4.68D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.42D-09 6.32D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-11 4.52D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-13 3.39D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.41D-15 4.71D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-15 4.89D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 20:11:22 2021, MaxMem=  4294967296 cpu:     18715.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 20:11:38 2021, MaxMem=  4294967296 cpu:       223.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 20:11:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 20:15:46 2021, MaxMem=  4294967296 cpu:      3471.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.34897163D-01 5.53701575D+00-4.87558992D+00
 Polarizability= 1.69373015D+02-2.27748881D+00 1.61068586D+02
                -4.42238740D+00-5.07137829D+00 1.34550052D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000005882   -0.000029685    0.000023262
      2        6          -0.000012931   -0.000020194   -0.000001132
      3        1          -0.000005729   -0.000010386    0.000005595
      4        1          -0.000017658   -0.000008716    0.000009436
      5        1           0.000001575    0.000002955   -0.000018911
      6        6          -0.000004442   -0.000003062   -0.000020190
      7        8           0.000008880    0.000008772   -0.000008823
      8        8          -0.000004388   -0.000016707   -0.000014119
      9        1          -0.000022048    0.000016326   -0.000001569
     10        7          -0.000018081   -0.000004125   -0.000036473
     11        1           0.000003852   -0.000012756   -0.000013619
     12        1          -0.000007431   -0.000018838   -0.000016676
     13        1          -0.000008209    0.000001482    0.000009501
     14        1           0.000003932    0.000011925    0.000040223
     15        6          -0.000004503   -0.000024998    0.000017391
     16        1           0.000005666    0.000003182    0.000001344
     17        1          -0.000016013    0.000015643   -0.000014279
     18        6           0.000013044    0.000022062    0.000020573
     19        1           0.000001912   -0.000018617   -0.000044308
     20        8          -0.000009105    0.000003156    0.000034830
     21        6           0.000003447   -0.000009548    0.000004949
     22        7           0.000039749    0.000023725    0.000002030
     23        1          -0.000010772   -0.000014855   -0.000028424
     24        8           0.000009485    0.000021041    0.000020250
     25        1           0.000004307    0.000035388    0.000013363
     26        1           0.000011401    0.000004409    0.000041809
     27       29           0.000037470    0.000025174    0.000001045
     28       17           0.000002472   -0.000002755   -0.000027077
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000044308 RMS     0.000017770
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 20:15:46 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000162309 RMS     0.000026278
 Search for a local minimum.
 Step number  44 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26278D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.80D-06 DEPred=-9.40D-06 R= 4.04D-01
 Trust test= 4.04D-01 RLast= 7.69D-02 DXMaxT set to 3.15D-01
 ITU=  0 -1  0  0  1  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1
 ITU=  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00061   0.00080   0.00210   0.00243   0.00310
     Eigenvalues ---    0.00419   0.00652   0.01181   0.01307   0.01584
     Eigenvalues ---    0.01669   0.02287   0.02526   0.03335   0.03815
     Eigenvalues ---    0.03942   0.03971   0.04236   0.04399   0.04492
     Eigenvalues ---    0.04680   0.04794   0.05051   0.05141   0.05169
     Eigenvalues ---    0.05551   0.05643   0.06074   0.06149   0.06573
     Eigenvalues ---    0.06954   0.07476   0.09694   0.10013   0.11172
     Eigenvalues ---    0.11689   0.12381   0.13304   0.13376   0.15161
     Eigenvalues ---    0.15612   0.16076   0.16118   0.17349   0.17544
     Eigenvalues ---    0.17636   0.18113   0.19294   0.20275   0.21819
     Eigenvalues ---    0.23145   0.23882   0.24302   0.27248   0.27735
     Eigenvalues ---    0.30439   0.31813   0.33618   0.34372   0.35887
     Eigenvalues ---    0.35926   0.36026   0.36205   0.36336   0.36449
     Eigenvalues ---    0.36909   0.37036   0.38135   0.44869   0.47507
     Eigenvalues ---    0.47861   0.49090   0.52382   0.55795   0.56482
     Eigenvalues ---    0.86528   0.86650   2.45223
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41
 RFO step:  Lambda=-4.84342820D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.24D-04 SmlDif=  1.00D-05
 RMS Error=  0.2414015101D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03169   -0.23911    0.07832    0.12910
 Iteration  1 RMS(Cart)=  0.02126268 RMS(Int)=  0.00014556
 Iteration  2 RMS(Cart)=  0.00027581 RMS(Int)=  0.00002511
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002511
 ITry= 1 IFail=0 DXMaxC= 8.69D-02 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88894   0.00000  -0.00001   0.00012   0.00011   2.88905
    R2        2.04869   0.00000  -0.00001   0.00015   0.00014   2.04883
    R3        2.04958   0.00000   0.00006  -0.00003   0.00004   2.04962
    R4        2.05070   0.00003   0.00003   0.00008   0.00010   2.05080
    R5        2.85635  -0.00003   0.00020  -0.00082  -0.00062   2.85573
    R6        2.77882   0.00002  -0.00004   0.00001  -0.00003   2.77879
    R7        2.05348  -0.00001   0.00001  -0.00010  -0.00009   2.05338
    R8        2.30522  -0.00005  -0.00002   0.00002   0.00000   2.30521
    R9        2.45984  -0.00002   0.00002  -0.00029  -0.00027   2.45957
   R10        3.81014  -0.00003  -0.00001   0.00099   0.00098   3.81112
   R11        1.81484   0.00000  -0.00003   0.00000  -0.00003   1.81481
   R12        1.91153   0.00000  -0.00004   0.00017   0.00014   1.91166
   R13        1.90771   0.00002  -0.00009   0.00025   0.00016   1.90787
   R14        2.05669   0.00003   0.00013  -0.00004   0.00010   2.05678
   R15        2.88177   0.00003  -0.00042   0.00047   0.00005   2.88182
   R16        3.87407   0.00002  -0.00017   0.00028   0.00013   3.87420
   R17        2.87601   0.00001  -0.00008   0.00044   0.00040   2.87640
   R18        2.78038  -0.00002  -0.00032  -0.00009  -0.00035   2.78002
   R19        2.04907   0.00000  -0.00008   0.00009   0.00001   2.04908
   R20        2.05152   0.00000  -0.00014   0.00032   0.00018   2.05171
   R21        2.05180  -0.00002  -0.00004  -0.00002  -0.00006   2.05174
   R22        1.91265   0.00002   0.00032  -0.00017   0.00010   1.91275
   R23        3.04949   0.00000   0.00034   0.00058   0.00090   3.05039
   R24        2.28778  -0.00001   0.00001  -0.00005  -0.00005   2.28773
   R25        4.26479  -0.00004   0.00044   0.00421   0.00460   4.26939
   R26        2.48003   0.00000   0.00002  -0.00006  -0.00003   2.48000
   R27        1.90916  -0.00001  -0.00001   0.00004   0.00003   1.90919
   R28        3.86374  -0.00002   0.00013  -0.00041  -0.00028   3.86346
   R29        1.81193  -0.00001   0.00008  -0.00019  -0.00011   1.81182
   R30        4.30322   0.00002  -0.00045  -0.00074  -0.00119   4.30203
    A1        1.93863   0.00000   0.00019  -0.00068  -0.00050   1.93813
    A2        1.90514   0.00000  -0.00013   0.00044   0.00031   1.90545
    A3        1.93397  -0.00001  -0.00013  -0.00029  -0.00042   1.93355
    A4        1.88261   0.00000   0.00004   0.00012   0.00015   1.88277
    A5        1.89762   0.00000   0.00002   0.00024   0.00026   1.89788
    A6        1.90490   0.00000   0.00001   0.00020   0.00022   1.90512
    A7        1.91373  -0.00004   0.00051  -0.00265  -0.00213   1.91160
    A8        1.93851   0.00000  -0.00028   0.00082   0.00054   1.93905
    A9        1.91369   0.00001  -0.00001   0.00028   0.00026   1.91396
   A10        1.86530   0.00002   0.00004  -0.00082  -0.00078   1.86451
   A11        1.90049   0.00001  -0.00013   0.00152   0.00139   1.90188
   A12        1.93120   0.00000  -0.00011   0.00080   0.00069   1.93190
   A13        2.11709  -0.00007   0.00007  -0.00049  -0.00042   2.11668
   A14        2.09179  -0.00001   0.00004  -0.00046  -0.00042   2.09137
   A15        2.07380   0.00007  -0.00011   0.00092   0.00081   2.07461
   A16        2.03137  -0.00016  -0.00013  -0.00061  -0.00074   2.03064
   A17        1.98821  -0.00006   0.00013  -0.00212  -0.00200   1.98621
   A18        1.92047   0.00000   0.00037  -0.00095  -0.00058   1.91988
   A19        1.91531  -0.00001   0.00017  -0.00045  -0.00029   1.91502
   A20        1.84134   0.00000   0.00010  -0.00036  -0.00026   1.84109
   A21        1.90038   0.00000  -0.00024  -0.00011  -0.00032   1.90006
   A22        2.29968   0.00000   0.00129   0.00162   0.00297   2.30266
   A23        1.83416   0.00000   0.00044  -0.00069  -0.00026   1.83390
   A24        1.88008   0.00000   0.00043  -0.00058  -0.00020   1.87988
   A25        1.55017   0.00000   0.00085   0.00290   0.00370   1.55388
   A26        1.98999   0.00002  -0.00035   0.00145   0.00105   1.99103
   A27        1.96017  -0.00001   0.00001   0.00066   0.00069   1.96086
   A28        1.87885  -0.00001  -0.00210  -0.00414  -0.00619   1.87266
   A29        1.89198  -0.00001  -0.00022  -0.00092  -0.00108   1.89090
   A30        1.90294  -0.00001   0.00050  -0.00066  -0.00016   1.90278
   A31        1.95695   0.00005  -0.00041   0.00021  -0.00019   1.95676
   A32        1.94267   0.00001  -0.00021   0.00075   0.00055   1.94322
   A33        1.86300  -0.00001  -0.00021  -0.00017  -0.00038   1.86262
   A34        1.89709  -0.00001   0.00002  -0.00031  -0.00029   1.89680
   A35        1.89867  -0.00003   0.00031   0.00012   0.00043   1.89909
   A36        1.16199  -0.00001  -0.00003  -0.00007  -0.00011   1.16188
   A37        1.96308  -0.00001  -0.00015  -0.00095  -0.00104   1.96205
   A38        2.13480   0.00000  -0.00059   0.00012  -0.00036   2.13445
   A39        2.06753   0.00001   0.00032   0.00010   0.00037   2.06790
   A40        2.07997  -0.00001   0.00028  -0.00026  -0.00003   2.07994
   A41        1.91075   0.00000   0.00017   0.00021   0.00033   1.91108
   A42        2.02290   0.00000  -0.00086   0.00014  -0.00060   2.02229
   A43        1.78648   0.00000   0.00090  -0.00039   0.00045   1.78694
   A44        1.96601  -0.00001  -0.00007  -0.00088  -0.00099   1.96502
   A45        1.98508  -0.00001   0.00021  -0.00057  -0.00036   1.98472
   A46        1.67729   0.00000  -0.00130   0.01285   0.01155   1.68884
   A47        1.62694   0.00001   0.00074  -0.00343  -0.00266   1.62428
   A48        1.33978   0.00001  -0.00025  -0.00098  -0.00122   1.33856
   A49        1.87932   0.00003  -0.00099  -0.00379  -0.00479   1.87453
   A50        1.61612   0.00001   0.00048  -0.00167  -0.00118   1.61494
   A51        3.01707   0.00001  -0.00155   0.01187   0.01033   3.02740
   A52        3.20891   0.00001   0.00092  -0.00110  -0.00020   3.20871
    D1       -1.04969   0.00000   0.00115  -0.00817  -0.00702  -1.05671
    D2       -3.10732   0.00001   0.00095  -0.00600  -0.00505  -3.11237
    D3        1.03605   0.00000   0.00129  -0.00776  -0.00647   1.02958
    D4       -3.12334   0.00000   0.00107  -0.00817  -0.00711  -3.13044
    D5        1.10222   0.00000   0.00087  -0.00601  -0.00513   1.09708
    D6       -1.03760  -0.00001   0.00121  -0.00776  -0.00655  -1.04415
    D7        1.06154   0.00000   0.00121  -0.00853  -0.00731   1.05423
    D8       -0.99609   0.00000   0.00102  -0.00636  -0.00534  -1.00143
    D9       -3.13591  -0.00001   0.00135  -0.00811  -0.00676   3.14052
   D10       -1.80028   0.00001  -0.00050   0.00994   0.00943  -1.79084
   D11        1.30686  -0.00001  -0.00035   0.00886   0.00851   1.31537
   D12        0.30243   0.00000  -0.00053   0.00895   0.00842   0.31085
   D13       -2.87362  -0.00002  -0.00038   0.00787   0.00749  -2.86613
   D14        2.38909   0.00002  -0.00071   0.01026   0.00955   2.39864
   D15       -0.78695   0.00000  -0.00056   0.00918   0.00862  -0.77833
   D16       -2.57455  -0.00002   0.00346  -0.01628  -0.01282  -2.58737
   D17       -0.55585  -0.00002   0.00390  -0.01752  -0.01363  -0.56947
   D18        1.62184   0.00002   0.00298  -0.01303  -0.01005   1.61179
   D19       -2.64264   0.00002   0.00341  -0.01427  -0.01086  -2.65350
   D20       -0.44489  -0.00001   0.00317  -0.01481  -0.01163  -0.45653
   D21        1.57381  -0.00001   0.00361  -0.01605  -0.01244   1.56137
   D22       -0.02554  -0.00010  -0.00066  -0.00271  -0.00338  -0.02892
   D23       -3.13303  -0.00007  -0.00082  -0.00162  -0.00244  -3.13546
   D24        0.07355   0.00001  -0.00034  -0.00136  -0.00169   0.07186
   D25       -3.10164  -0.00001  -0.00018  -0.00244  -0.00262  -3.10426
   D26        1.53983  -0.00011   0.00201  -0.02041  -0.01840   1.52143
   D27       -2.85539  -0.00008   0.00098  -0.02348  -0.02251  -2.87790
   D28       -1.13418   0.00000   0.00049  -0.00409  -0.00360  -1.13778
   D29        0.92498   0.00000   0.00031  -0.00460  -0.00429   0.92068
   D30        3.05638   0.00001   0.00027  -0.00375  -0.00348   3.05290
   D31        1.20785   0.00000   0.00228  -0.00102   0.00127   1.20913
   D32       -3.01618   0.00000   0.00210  -0.00153   0.00058  -3.01560
   D33       -0.88477   0.00001   0.00205  -0.00067   0.00139  -0.88338
   D34        3.10737  -0.00001   0.00032  -0.00404  -0.00370   3.10366
   D35       -1.11667   0.00000   0.00013  -0.00455  -0.00439  -1.12106
   D36        1.01474   0.00000   0.00009  -0.00369  -0.00358   1.01116
   D37        0.94650   0.00000   0.00087  -0.00448  -0.00363   0.94286
   D38        3.00565   0.00000   0.00069  -0.00499  -0.00432   3.00133
   D39       -1.14613   0.00000   0.00065  -0.00413  -0.00351  -1.14964
   D40        0.01592   0.00000   0.00408   0.01057   0.01458   0.03050
   D41       -1.98344   0.00001   0.00294   0.00728   0.01026  -1.97318
   D42        2.29478  -0.00001   0.00335   0.00527   0.00868   2.30345
   D43        1.76072   0.00000  -0.00374  -0.00602  -0.00978   1.75094
   D44       -1.33537   0.00001  -0.00411  -0.00500  -0.00912  -1.34449
   D45       -2.44288   0.00000  -0.00394  -0.00581  -0.00976  -2.45264
   D46        0.74422   0.00001  -0.00431  -0.00479  -0.00910   0.73512
   D47       -0.75371   0.00000  -0.00414  -0.00392  -0.00811  -0.76182
   D48        2.43339   0.00001  -0.00451  -0.00290  -0.00745   2.42594
   D49       -0.24567   0.00000  -0.00436  -0.00460  -0.00894  -0.25460
   D50        2.94143   0.00001  -0.00473  -0.00358  -0.00828   2.93315
   D51        0.66032   0.00000   0.00338   0.00774   0.01112   0.67145
   D52       -1.58657   0.00001   0.00405   0.00865   0.01271  -1.57386
   D53       -1.43220   0.00001   0.00339   0.00786   0.01124  -1.42096
   D54        2.60410   0.00002   0.00406   0.00877   0.01282   2.61692
   D55        2.63647   0.00000   0.00401   0.00620   0.01020   2.64666
   D56        0.38958   0.00001   0.00468   0.00711   0.01178   0.40136
   D57       -0.00061   0.00000   0.00187   0.00048   0.00236   0.00175
   D58        3.09517  -0.00001   0.00224  -0.00053   0.00170   3.09687
   D59       -2.90210   0.00002   0.00160   0.00159   0.00318  -2.89891
   D60        0.17218   0.00001   0.00068   0.00269   0.00339   0.17556
   D61        1.71686   0.00001   0.00136   0.00150   0.00289   1.71975
   D62       -0.04862   0.00001  -0.00338  -0.00029  -0.00367  -0.05229
   D63        3.13702   0.00002  -0.00371   0.00069  -0.00302   3.13400
   D64       -0.31015  -0.00001  -0.00300  -0.00547  -0.00849  -0.31865
   D65       -2.18732  -0.00004  -0.00188  -0.00199  -0.00388  -2.19120
   D66        1.77700   0.00001  -0.00297  -0.00520  -0.00816   1.76885
   D67       -0.10016  -0.00002  -0.00185  -0.00171  -0.00354  -0.10370
   D68       -2.52976   0.00000  -0.00241  -0.00508  -0.00751  -2.53727
   D69        1.87627  -0.00004  -0.00129  -0.00160  -0.00290   1.87337
         Item               Value     Threshold  Converged?
 Maximum Force            0.000162     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.086930     0.001800     NO 
 RMS     Displacement     0.021229     0.001200     NO 
 Predicted change in Energy=-3.235040D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 20:15:50 2021, MaxMem=  4294967296 cpu:        50.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.895573    2.089087    1.266569
      2          6           0       -4.009076    1.041782    1.290111
      3          1           0       -1.950371    1.659540    1.578910
      4          1           0       -3.142905    2.887607    1.957634
      5          1           0       -2.777941    2.503781    0.270611
      6          6           0       -3.664886   -0.082829    0.341180
      7          8           0       -4.191632   -0.169546   -0.755675
      8          8           0       -2.762016   -0.958604    0.675648
      9          1           0       -2.419333   -0.841612    1.565123
     10          7           0       -5.283041    1.613183    0.828800
     11          1           0       -4.110393    0.638373    2.293956
     12          1           0       -6.055663    1.162617    1.301452
     13          1           0       -5.335683    2.586114    1.093249
     14          1           0       -6.041717    4.599859   -0.785896
     15          6           0       -6.091559    4.127197   -1.765041
     16          1           0       -7.855496    5.160884   -2.396915
     17          1           0       -6.399912    6.054890   -2.734522
     18          6           0       -6.827076    5.056787   -2.724458
     19          1           0       -7.211234    2.564051   -2.476354
     20          8           0       -4.135389    2.765555   -2.031153
     21          6           0       -4.643421    3.858087   -2.148900
     22          7           0       -6.775550    2.834774   -1.603767
     23          1           0       -7.528351    2.932556   -0.937108
     24          8           0       -3.911737    4.861370   -2.573579
     25          1           0       -6.822582    4.663853   -3.736587
     26          1           0       -4.393458    5.687356   -2.643871
     27         29           0       -5.571571    1.232707   -1.199269
     28         17           0       -6.392384    0.043492   -2.958429
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528821   0.000000
     3  H    1.084193   2.168709   0.000000
     4  H    1.084610   2.145440   1.753203   0.000000
     5  H    1.085237   2.166222   1.763310   1.768210   0.000000
     6  C    2.483024   1.511187   2.739961   3.421824   2.735362
     7  O    3.297069   2.384508   3.717404   4.219960   3.193503
     8  O    3.107321   2.436035   2.886058   4.072089   3.486032
     9  H    2.984114   2.479937   2.544774   3.818992   3.604999
    10  N    2.473486   1.470474   3.416359   2.734704   2.716665
    11  H    2.153110   1.086604   2.493946   2.471477   3.057630
    12  H    3.293286   2.050182   4.144555   3.448235   3.688471
    13  H    2.496240   2.045385   3.543268   2.376201   2.688039
    14  H    4.518276   4.593621   5.565690   4.343026   4.020197
    15  C    4.853749   4.815649   5.866922   4.908101   4.214193
    16  H    6.888969   6.734694   7.933290   6.807231   6.321191
    17  H    6.634510   6.858937   7.597580   6.531164   5.895751
    18  C    6.339737   6.338624   7.337746   6.340382   5.646572
    19  H    5.732364   5.172753   6.703729   6.026295   5.215701
    20  O    3.587440   3.744081   4.362354   4.112219   2.685016
    21  C    4.224898   4.490074   5.097322   4.478504   3.341885
    22  N    4.883554   4.386653   5.898556   5.087482   4.427609
    23  H    5.199064   4.573929   6.250182   5.254872   4.920247
    24  O    4.844056   5.433859   5.598378   5.001873   3.864342
    25  H    6.861662   6.804624   7.811457   7.008511   6.089555
    26  H    5.521118   6.099617   6.326441   5.529586   4.608606
    27  Cu   3.738276   2.945310   4.584055   4.313137   3.403020
    28  Cl   5.853440   4.972608   6.552140   6.543378   5.435433
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219866   0.000000
     8  O    1.301547   2.171428   0.000000
     9  H    1.903994   2.996469   0.960357   0.000000
    10  N    2.394297   2.622948   3.604596   3.843048   0.000000
    11  H    2.128836   3.155880   2.643365   2.362465   2.114719
    12  H    2.861655   3.079130   3.967281   4.160451   1.011609
    13  H    3.237349   3.510133   4.400361   4.525160   1.009604
    14  H    5.370959   5.115756   6.617331   6.946839   3.478947
    15  C    5.296152   4.805261   6.550434   7.018853   3.701619
    16  H    7.249476   6.673159   8.534185   9.015519   5.441410
    17  H    7.389987   6.894631   8.605385   9.049514   5.802881
    18  C    6.768548   6.175454   8.016880   8.521727   5.183445
    19  H    5.246051   4.421683   6.491514   7.134031   3.942857
    20  O    3.736660   3.200754   4.804403   5.374915   3.290046
    21  C    4.763281   4.285676   5.892221   6.389657   3.783571
    22  N    4.687372   4.052385   5.974437   6.521833   3.104392
    23  H    5.064872   4.559566   6.360822   6.826974   3.146521
    24  O    5.744724   5.356606   6.763981   7.202787   4.899732
    25  H    7.009295   6.258553   8.219978   8.820822   5.702591
    26  H    6.537307   6.157054   7.605892   8.015000   5.426757
    27  Cu   2.781918   2.016760   4.026259   4.677742   2.083525
    28  Cl   4.282829   3.121029   5.233573   6.085317   4.247079
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.245878   0.000000
    13  H    2.595520   1.608746   0.000000
    14  H    5.376697   4.021424   2.843386   0.000000
    15  C    5.707220   4.265373   3.334083   1.088403   0.000000
    16  H    7.515529   5.736154   5.015989   2.489965   2.139918
    17  H    7.737321   6.351530   5.274166   2.458163   2.179674
    18  C    7.217148   5.653989   4.785746   2.140933   1.524993
    19  H    6.006605   4.191799   4.032399   2.893083   2.050137
    20  O    4.819968   4.166908   3.351835   2.923940   2.398225
    21  C    5.512680   4.600534   3.550869   2.088837   1.522127
    22  N    5.207636   3.428504   3.067400   2.079170   1.471125
    23  H    5.233114   3.211331   3.008349   2.238939   2.043774
    24  O    6.447174   5.770014   4.544231   2.793030   2.438107
    25  H    7.741312   6.182933   5.463990   3.052937   2.170113
    26  H    7.067849   6.229106   4.946874   2.711361   2.467790
    27  Cu   3.832870   2.548109   2.672638   3.424855   2.994755
    28  Cl   5.757510   4.417286   4.898739   5.059976   4.265128
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741250   0.000000
    18  C    1.084328   1.085717   0.000000
    19  H    2.676738   3.593167   2.534337   0.000000
    20  O    4.439659   4.054937   3.602166   3.114423   0.000000
    21  C    3.475085   2.873005   2.556658   2.894032   1.210615
    22  N    2.684428   3.433491   2.489166   1.012186   2.675425
    23  H    2.683935   3.775321   2.863349   1.614199   3.568896
    24  O    3.959059   2.764309   2.925774   4.021666   2.176393
    25  H    1.763142   1.765720   1.085736   2.479598   3.705813
    26  H    3.510537   2.041851   2.515276   4.209865   2.996489
    27  Cu   4.699068   5.128021   4.304194   2.468181   2.259264
    28  Cl   5.351981   6.015572   5.037542   2.693721   3.655612
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426997   0.000000
    23  H    3.263108   1.010300   0.000000
    24  O    1.312360   3.639924   4.413418   0.000000
    25  H    2.814028   2.810101   3.366391   3.140799   0.000000
    26  H    1.911466   3.859198   4.508827   0.958775   2.853460
    27  Cu   2.942089   2.044456   2.605226   4.220305   4.446996
    28  Cl   4.273799   3.126209   3.704437   5.432649   4.705140
                   26         27         28
    26  H    0.000000
    27  Cu   4.828947   0.000000
    28  Cl   5.995654   2.276535   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.17D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.014877    2.488892   -0.086611
      2          6           0       -2.317311    1.169575   -0.797407
      3          1           0       -2.891190    2.861804    0.431546
      4          1           0       -1.722040    3.230636   -0.821759
      5          1           0       -1.211669    2.363664    0.632356
      6          6           0       -2.741548    0.134250    0.218374
      7          8           0       -1.974394   -0.737166    0.592783
      8          8           0       -3.933423    0.188072    0.738530
      9          1           0       -4.486789    0.880391    0.368710
     10          7           0       -1.119194    0.642554   -1.467523
     11          1           0       -3.123586    1.315268   -1.511130
     12          1           0       -1.384303    0.134143   -2.300943
     13          1           0       -0.544725    1.407683   -1.789800
     14          1           0        2.242703    1.507282   -1.237380
     15          6           0        2.468210    0.688831   -0.556275
     16          1           0        4.297713    0.128903   -1.514736
     17          1           0        4.522125    1.381155   -0.325849
     18          6           0        3.976703    0.466077   -0.535434
     19          1           0        2.206161   -1.338204   -0.716031
     20          8           0        0.822304    0.701263    1.187950
     21          6           0        1.885047    1.116343    0.783137
     22          7           0        1.734002   -0.497310   -1.023413
     23          1           0        1.747042   -0.525892   -2.033225
     24          8           0        2.537985    2.004636    1.495103
     25          1           0        4.255260   -0.283512    0.198968
     26          1           0        3.371698    2.273761    1.105559
     27         29           0       -0.144522   -0.743461   -0.255066
     28         17           0        0.320703   -2.848922    0.475150
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6864231      0.3891880      0.2996673
 Leave Link  202 at Thu Jul 15 20:15:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.8637665499 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    290.398 Ang**2
 GePol: Cavity volume                                =    304.547 Ang**3
 Leave Link  301 at Thu Jul 15 20:15:50 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.04D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 20:15:53 2021, MaxMem=  4294967296 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 20:15:53 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001199    0.000712    0.001869 Ang=  -0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05007315394    
 Leave Link  401 at Thu Jul 15 20:16:20 2021, MaxMem=  4294967296 cpu:       370.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    124.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   1644    164.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    479.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.06D-09 for   1392   1337.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.09D-14 for    296.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.97D-15 for   1614   1028.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    315.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.55D-16 for   2123   1038.
 E= -2747.58453423101    
 DIIS: error= 3.60D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58453423101     IErMin= 1 ErrMin= 3.60D-03
 ErrMax= 3.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 2.39D-02
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.471 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.59D-03 MaxDP=1.65D-01              OVMax= 6.44D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.15D-03    CP:  1.01D+00
 E= -2747.58546913452     Delta-E=       -0.000934903511 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58546913452     IErMin= 2 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-05 BMatP= 2.39D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.105D-01 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D-01 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.67D-05 MaxDP=7.26D-03 DE=-9.35D-04 OVMax= 2.12D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.07D-05    CP:  1.01D+00  1.03D+00
 E= -2747.58550367924     Delta-E=       -0.000034544720 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58550367924     IErMin= 3 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 6.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-02 0.391D-01 0.963D+00
 Coeff:     -0.248D-02 0.391D-01 0.963D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=1.84D-02 DE=-3.45D-05 OVMax= 7.93D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  1.02D+00  1.10D+00  7.55D-01
 E= -2747.58550617957     Delta-E=       -0.000002500333 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58550617957     IErMin= 3 ErrMin= 3.48D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-06 BMatP= 8.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.598D-04-0.128D+00 0.579D+00 0.549D+00
 Coeff:      0.598D-04-0.128D+00 0.579D+00 0.549D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.30D-05 MaxDP=8.61D-03 DE=-2.50D-06 OVMax= 2.95D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.01D+00  1.07D+00  1.04D+00  5.88D-01
 E= -2747.58550789220     Delta-E=       -0.000001712628 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58550789220     IErMin= 5 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-07 BMatP= 8.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-03-0.642D-01 0.211D+00 0.250D+00 0.603D+00
 Coeff:      0.198D-03-0.642D-01 0.211D+00 0.250D+00 0.603D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.67D-03 DE=-1.71D-06 OVMax= 2.07D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.08D-06    CP:  1.01D+00  1.07D+00  1.01D+00  6.59D-01  8.48D-01
 E= -2747.58550826716     Delta-E=       -0.000000374960 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58550826716     IErMin= 6 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 6.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04 0.318D-01-0.158D+00-0.153D+00 0.126D+00 0.115D+01
 Coeff:      0.137D-04 0.318D-01-0.158D+00-0.153D+00 0.126D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.89D-03 DE=-3.75D-07 OVMax= 4.35D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  1.01D+00  1.07D+00  1.02D+00  6.66D-01  1.17D+00
                    CP:  1.95D+00
 E= -2747.58550881573     Delta-E=       -0.000000548575 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58550881573     IErMin= 7 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 2.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-04 0.359D-01-0.128D+00-0.147D+00-0.236D+00 0.287D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.829D-04 0.359D-01-0.128D+00-0.147D+00-0.236D+00 0.287D+00
 Coeff:      0.119D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=2.17D-03 DE=-5.49D-07 OVMax= 4.99D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.02D+00  1.07D+00  9.90D-01  7.18D-01  1.45D+00
                    CP:  3.00D+00  1.85D+00
 E= -2747.58550932551     Delta-E=       -0.000000509780 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58550932551     IErMin= 8 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-04-0.249D-01 0.136D+00 0.123D+00-0.163D+00-0.113D+01
 Coeff-Com:  0.167D+00 0.189D+01
 Coeff:     -0.320D-04-0.249D-01 0.136D+00 0.123D+00-0.163D+00-0.113D+01
 Coeff:      0.167D+00 0.189D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=3.86D-03 DE=-5.10D-07 OVMax= 9.32D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  1.02D+00  1.08D+00  9.53D-01  7.84D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58550998762     Delta-E=       -0.000000662110 Rises=F Damp=F
 DIIS: error= 7.32D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58550998762     IErMin= 9 ErrMin= 7.32D-06
 ErrMax= 7.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-04-0.452D-01 0.190D+00 0.195D+00 0.770D-01-0.976D+00
 Coeff-Com: -0.819D+00 0.125D+01 0.113D+01
 Coeff:      0.453D-04-0.452D-01 0.190D+00 0.195D+00 0.770D-01-0.976D+00
 Coeff:     -0.819D+00 0.125D+01 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.61D-05 MaxDP=3.43D-03 DE=-6.62D-07 OVMax= 8.82D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.64D-06    CP:  1.02D+00  1.09D+00  9.14D-01  8.52D-01  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.58551028270     Delta-E=       -0.000000295075 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551028270     IErMin=10 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 5.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-04-0.131D-01 0.443D-01 0.523D-01 0.764D-01-0.971D-01
 Coeff-Com: -0.427D+00 0.202D-01 0.503D+00 0.841D+00
 Coeff:      0.294D-04-0.131D-01 0.443D-01 0.523D-01 0.764D-01-0.971D-01
 Coeff:     -0.427D+00 0.202D-01 0.503D+00 0.841D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.62D-06 MaxDP=1.04D-03 DE=-2.95D-07 OVMax= 2.86D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.00D-07    CP:  1.02D+00  1.09D+00  9.01D-01  8.78D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.34D+00
 E= -2747.58551030967     Delta-E=       -0.000000026972 Rises=F Damp=F
 DIIS: error= 9.35D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551030967     IErMin=11 ErrMin= 9.35D-07
 ErrMax= 9.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.640D-06 0.317D-02-0.160D-01-0.137D-01 0.196D-02 0.119D+00
 Coeff-Com:  0.782D-02-0.160D+00-0.426D-01 0.189D+00 0.912D+00
 Coeff:      0.640D-06 0.317D-02-0.160D-01-0.137D-01 0.196D-02 0.119D+00
 Coeff:      0.782D-02-0.160D+00-0.426D-01 0.189D+00 0.912D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=3.17D-04 DE=-2.70D-08 OVMax= 4.89D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.01D-07    CP:  1.02D+00  1.09D+00  8.97D-01  8.86D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.41D+00
                    CP:  1.30D+00
 E= -2747.58551031162     Delta-E=       -0.000000001953 Rises=F Damp=F
 DIIS: error= 7.53D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58551031162     IErMin=12 ErrMin= 7.53D-07
 ErrMax= 7.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-05 0.270D-02-0.108D-01-0.111D-01-0.912D-02 0.525D-01
 Coeff-Com:  0.530D-01-0.543D-01-0.748D-01-0.433D-01 0.314D+00 0.781D+00
 Coeff:     -0.345D-05 0.270D-02-0.108D-01-0.111D-01-0.912D-02 0.525D-01
 Coeff:      0.530D-01-0.543D-01-0.748D-01-0.433D-01 0.314D+00 0.781D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.08D-07 MaxDP=5.49D-05 DE=-1.95D-09 OVMax= 1.31D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.02D+00  1.09D+00  8.96D-01  8.87D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.42D+00
                    CP:  1.43D+00  1.33D+00
 E= -2747.58551031245     Delta-E=       -0.000000000829 Rises=F Damp=F
 DIIS: error= 6.84D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58551031245     IErMin=13 ErrMin= 6.84D-07
 ErrMax= 6.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 6.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-07-0.223D-02 0.110D-01 0.959D-02-0.112D-02-0.761D-01
 Coeff-Com: -0.134D-01 0.105D+00 0.364D-01-0.113D+00-0.589D+00-0.707D-01
 Coeff-Com:  0.170D+01
 Coeff:     -0.552D-07-0.223D-02 0.110D-01 0.959D-02-0.112D-02-0.761D-01
 Coeff:     -0.134D-01 0.105D+00 0.364D-01-0.113D+00-0.589D+00-0.707D-01
 Coeff:      0.170D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.53D-07 MaxDP=1.21D-04 DE=-8.29D-10 OVMax= 2.75D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.02D+00  1.09D+00  8.94D-01  8.87D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.44D+00
                    CP:  1.59D+00  1.93D+00  2.94D+00
 E= -2747.58551031391     Delta-E=       -0.000000001463 Rises=F Damp=F
 DIIS: error= 5.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58551031391     IErMin=14 ErrMin= 5.18D-07
 ErrMax= 5.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 4.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-05-0.320D-02 0.130D-01 0.131D-01 0.850D-02-0.652D-01
 Coeff-Com: -0.597D-01 0.738D-01 0.869D-01 0.272D-01-0.438D+00-0.853D+00
 Coeff-Com:  0.226D+00 0.197D+01
 Coeff:      0.356D-05-0.320D-02 0.130D-01 0.131D-01 0.850D-02-0.652D-01
 Coeff:     -0.597D-01 0.738D-01 0.869D-01 0.272D-01-0.438D+00-0.853D+00
 Coeff:      0.226D+00 0.197D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=2.37D-04 DE=-1.46D-09 OVMax= 5.01D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.23D-07    CP:  1.02D+00  1.09D+00  8.90D-01  8.89D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.47D+00
                    CP:  1.75D+00  2.79D+00  3.00D+00  3.00D+00
 E= -2747.58551031545     Delta-E=       -0.000000001535 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58551031545     IErMin=15 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-11 BMatP= 2.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-05-0.254D-03 0.342D-03 0.486D-03 0.512D-02 0.593D-02
 Coeff-Com: -0.148D-01-0.186D-01 0.178D-01 0.582D-01 0.869D-01-0.296D+00
 Coeff-Com: -0.645D+00 0.783D+00 0.102D+01
 Coeff:      0.137D-05-0.254D-03 0.342D-03 0.486D-03 0.512D-02 0.593D-02
 Coeff:     -0.148D-01-0.186D-01 0.178D-01 0.582D-01 0.869D-01-0.296D+00
 Coeff:     -0.645D+00 0.783D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.22D-07 MaxDP=1.30D-04 DE=-1.54D-09 OVMax= 2.45D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  1.02D+00  1.09D+00  8.89D-01  8.89D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.48D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2747.58551031573     Delta-E=       -0.000000000285 Rises=F Damp=F
 DIIS: error= 8.37D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58551031573     IErMin=16 ErrMin= 8.37D-08
 ErrMax= 8.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 8.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-06 0.119D-02-0.518D-02-0.545D-02 0.504D-03 0.287D-01
 Coeff-Com:  0.174D-01-0.420D-01-0.247D-01 0.221D-01 0.227D+00 0.178D+00
 Coeff-Com: -0.449D+00-0.359D+00 0.542D+00 0.868D+00
 Coeff:     -0.739D-06 0.119D-02-0.518D-02-0.545D-02 0.504D-03 0.287D-01
 Coeff:      0.174D-01-0.420D-01-0.247D-01 0.221D-01 0.227D+00 0.178D+00
 Coeff:     -0.449D+00-0.359D+00 0.542D+00 0.868D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=6.17D-05 DE=-2.85D-10 OVMax= 1.12D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.37D-08    CP:  1.02D+00  1.09D+00  8.89D-01  8.89D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.49D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.62D+00
 E= -2747.58551031586     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 2.75D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58551031586     IErMin=17 ErrMin= 2.75D-08
 ErrMax= 2.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 3.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-06 0.280D-03-0.110D-02-0.128D-02-0.283D-03 0.422D-02
 Coeff-Com:  0.668D-02-0.629D-02-0.796D-02-0.368D-02 0.372D-01 0.771D-01
 Coeff-Com: -0.159D-02-0.181D+00-0.518D-01 0.189D+00 0.940D+00
 Coeff:     -0.344D-06 0.280D-03-0.110D-02-0.128D-02-0.283D-03 0.422D-02
 Coeff:      0.668D-02-0.629D-02-0.796D-02-0.368D-02 0.372D-01 0.771D-01
 Coeff:     -0.159D-02-0.181D+00-0.518D-01 0.189D+00 0.940D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.99D-05 DE=-1.23D-10 OVMax= 1.88D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.02D+00  1.09D+00  8.90D-01  8.88D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.49D+00
                    CP:  1.67D+00  2.99D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.82D+00  1.40D+00
 E= -2747.58551031588     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58551031588     IErMin=18 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 3.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-06-0.234D-03 0.105D-02 0.103D-02-0.113D-04-0.658D-02
 Coeff-Com: -0.237D-02 0.895D-02 0.419D-02-0.660D-02-0.484D-01-0.275D-01
 Coeff-Com:  0.115D+00 0.467D-01-0.155D+00-0.170D+00 0.275D+00 0.965D+00
 Coeff:      0.105D-06-0.234D-03 0.105D-02 0.103D-02-0.113D-04-0.658D-02
 Coeff:     -0.237D-02 0.895D-02 0.419D-02-0.660D-02-0.484D-01-0.275D-01
 Coeff:      0.115D+00 0.467D-01-0.155D+00-0.170D+00 0.275D+00 0.965D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.55D-08 MaxDP=7.39D-06 DE=-2.00D-11 OVMax= 6.91D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.26D-09    CP:  1.02D+00  1.09D+00  8.90D-01  8.88D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.49D+00
                    CP:  1.66D+00  2.97D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.92D+00  1.60D+00  1.37D+00
 E= -2747.58551031587     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58551031588     IErMin=18 ErrMin= 1.18D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 7.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-07-0.648D-04 0.273D-03 0.274D-03 0.855D-04-0.140D-02
 Coeff-Com: -0.110D-02 0.183D-02 0.156D-02-0.322D-03-0.104D-01-0.133D-01
 Coeff-Com:  0.139D-01 0.281D-01-0.893D-02-0.461D-01-0.891D-01 0.875D-01
 Coeff-Com:  0.104D+01
 Coeff:      0.564D-07-0.648D-04 0.273D-03 0.274D-03 0.855D-04-0.140D-02
 Coeff:     -0.110D-02 0.183D-02 0.156D-02-0.322D-03-0.104D-01-0.133D-01
 Coeff:      0.139D-01 0.281D-01-0.893D-02-0.461D-01-0.891D-01 0.875D-01
 Coeff:      0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.80D-06 DE= 7.28D-12 OVMax= 2.86D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.10D-09    CP:  1.02D+00  1.09D+00  8.90D-01  8.88D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.49D+00
                    CP:  1.65D+00  2.97D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.94D+00  1.65D+00  1.44D+00  1.25D+00
 E= -2747.58551031588     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58551031588     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-14 BMatP= 1.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-07 0.518D-04-0.235D-03-0.228D-03 0.301D-05 0.152D-02
 Coeff-Com:  0.452D-03-0.205D-02-0.862D-03 0.167D-02 0.111D-01 0.548D-02
 Coeff-Com: -0.280D-01-0.852D-02 0.392D-01 0.370D-01-0.794D-01-0.244D+00
 Coeff-Com:  0.125D+00 0.114D+01
 Coeff:     -0.200D-07 0.518D-04-0.235D-03-0.228D-03 0.301D-05 0.152D-02
 Coeff:      0.452D-03-0.205D-02-0.862D-03 0.167D-02 0.111D-01 0.548D-02
 Coeff:     -0.280D-01-0.852D-02 0.392D-01 0.370D-01-0.794D-01-0.244D+00
 Coeff:      0.125D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.00D-08 MaxDP=1.56D-06 DE=-6.37D-12 OVMax= 2.64D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58551031580     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 9.68D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58551031588     IErMin=20 ErrMin= 9.68D-09
 ErrMax= 9.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 9.92D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-04-0.222D-03-0.219D-03-0.712D-04 0.122D-02 0.795D-03
 Coeff-Com: -0.157D-02-0.119D-02 0.475D-03 0.873D-02 0.988D-02-0.139D-01
 Coeff-Com: -0.199D-01 0.119D-01 0.363D-01 0.509D-01-0.939D-01-0.651D+00
 Coeff-Com:  0.133D+00 0.153D+01
 Coeff:      0.518D-04-0.222D-03-0.219D-03-0.712D-04 0.122D-02 0.795D-03
 Coeff:     -0.157D-02-0.119D-02 0.475D-03 0.873D-02 0.988D-02-0.139D-01
 Coeff:     -0.199D-01 0.119D-01 0.363D-01 0.509D-01-0.939D-01-0.651D+00
 Coeff:      0.133D+00 0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=4.88D-06 DE= 8.00D-11 OVMax= 4.03D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00
 E= -2747.58551031579     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 7.41D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58551031588     IErMin=20 ErrMin= 7.41D-09
 ErrMax= 7.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-14 BMatP= 7.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.53D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.53D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.60D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.575D-04-0.749D-06-0.231D-03-0.113D-02 0.274D-03 0.699D-02
 Coeff-Com: -0.504D-03-0.179D-01-0.104D-01 0.622D-01 0.136D+00-0.248D+00
 Coeff-Com: -0.109D+01 0.229D+00 0.193D+01
 Coeff:      0.575D-04-0.749D-06-0.231D-03-0.113D-02 0.274D-03 0.699D-02
 Coeff:     -0.504D-03-0.179D-01-0.104D-01 0.622D-01 0.136D+00-0.248D+00
 Coeff:     -0.109D+01 0.229D+00 0.193D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=3.49D-06 DE= 9.09D-12 OVMax= 7.09D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.47D-09    CP:  1.00D+00  1.85D+00
 E= -2747.58551031571     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 3.29D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.58551031588     IErMin=16 ErrMin= 3.29D-09
 ErrMax= 3.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 4.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.19D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.241D-04-0.258D-04-0.429D-03-0.883D-03 0.497D-03 0.194D-02
 Coeff-Com: -0.927D-03-0.310D-02-0.257D-02 0.322D-01 0.175D+00-0.153D+00
 Coeff-Com: -0.481D+00 0.107D+00 0.133D+01
 Coeff:      0.241D-04-0.258D-04-0.429D-03-0.883D-03 0.497D-03 0.194D-02
 Coeff:     -0.927D-03-0.310D-02-0.257D-02 0.322D-01 0.175D+00-0.153D+00
 Coeff:     -0.481D+00 0.107D+00 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=3.42D-06 DE= 7.64D-11 OVMax= 3.62D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.22D-09    CP:  1.00D+00  1.70D+00  2.47D+00
 E= -2747.58551031575     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.22D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.58551031588     IErMin=16 ErrMin= 1.22D-09
 ErrMax= 1.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-15 BMatP= 1.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.57D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.431D-04 0.138D-03-0.636D-03-0.136D-02 0.210D-02 0.326D-02
 Coeff-Com: -0.163D-02-0.256D-01-0.292D-01 0.141D+00 0.241D+00-0.221D+00
 Coeff-Com: -0.507D+00 0.482D+00 0.917D+00
 Coeff:      0.431D-04 0.138D-03-0.636D-03-0.136D-02 0.210D-02 0.326D-02
 Coeff:     -0.163D-02-0.256D-01-0.292D-01 0.141D+00 0.241D+00-0.221D+00
 Coeff:     -0.507D+00 0.482D+00 0.917D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.55D-09 MaxDP=1.12D-06 DE=-4.18D-11 OVMax= 1.53D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.26D-09    CP:  1.00D+00  1.59D+00  2.90D+00  1.08D+00
 E= -2747.58551031576     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 7.29D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58551031588     IErMin=16 ErrMin= 7.29D-10
 ErrMax= 7.29D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 4.24D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.78D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.497D-04-0.154D-03-0.374D-03 0.358D-03 0.921D-03 0.239D-03
 Coeff-Com: -0.350D-02-0.930D-02 0.323D-02 0.867D-01 0.321D-01-0.179D+00
 Coeff-Com: -0.845D-01 0.231D+00 0.922D+00
 Coeff:      0.497D-04-0.154D-03-0.374D-03 0.358D-03 0.921D-03 0.239D-03
 Coeff:     -0.350D-02-0.930D-02 0.323D-02 0.867D-01 0.321D-01-0.179D+00
 Coeff:     -0.845D-01 0.231D+00 0.922D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.70D-09 MaxDP=5.73D-07 DE=-8.19D-12 OVMax= 4.17D-08

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58551032     A.U. after   25 cycles
            NFock= 25  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739151846138D+03 PE=-9.664751826036D+03 EE= 2.599150703033D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 20:21:32 2021, MaxMem=  4294967296 cpu:      4399.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13644538D+03


 **** Warning!!: The largest beta MO coefficient is  0.13723834D+03

 Leave Link  801 at Thu Jul 15 20:21:32 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 20:21:34 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 20:21:34 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 20:27:08 2021, MaxMem=  4294967296 cpu:      4653.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.34D+00 5.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-03 6.21D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.45D-05 5.53D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-07 4.62D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.54D-09 6.32D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-11 4.64D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-13 3.38D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.89D-15 6.45D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.24D-15 5.09D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 20:50:18 2021, MaxMem=  4294967296 cpu:     19548.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Jul 15 20:50:36 2021, MaxMem=  4294967296 cpu:       246.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 20:50:36 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 20:54:47 2021, MaxMem=  4294967296 cpu:      3521.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.83469948D-01 5.55008454D+00-4.86645956D+00
 Polarizability= 1.69357621D+02-2.22538127D+00 1.61186254D+02
                -4.43531270D+00-5.11529444D+00 1.34371923D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001528   -0.000008785   -0.000004407
      2        6           0.000016546    0.000018040   -0.000004759
      3        1           0.000006721    0.000003141    0.000016579
      4        1          -0.000002802   -0.000014218    0.000010003
      5        1          -0.000018135    0.000038093    0.000018083
      6        6          -0.000017380   -0.000036299    0.000005552
      7        8           0.000005132    0.000016433   -0.000018199
      8        8          -0.000011500   -0.000036772   -0.000025373
      9        1          -0.000035055   -0.000073843    0.000010599
     10        7          -0.000045812   -0.000014989   -0.000055473
     11        1           0.000023160    0.000027647   -0.000046933
     12        1          -0.000004204   -0.000017659   -0.000010030
     13        1          -0.000005533    0.000005031    0.000048221
     14        1           0.000023888   -0.000044642    0.000016529
     15        6          -0.000011230   -0.000101752   -0.000058737
     16        1           0.000007064    0.000013016    0.000006187
     17        1           0.000006837   -0.000023853   -0.000038428
     18        6           0.000028626    0.000014970    0.000077852
     19        1          -0.000019638    0.000006492   -0.000004027
     20        8          -0.000024671    0.000004887    0.000020507
     21        6           0.000007059    0.000010743   -0.000040864
     22        7           0.000046741    0.000020394   -0.000011323
     23        1           0.000002021    0.000014198    0.000004707
     24        8          -0.000009896    0.000014810   -0.000005964
     25        1           0.000012646    0.000016160    0.000006573
     26        1          -0.000006359    0.000103461    0.000081660
     27       29           0.000053736    0.000059943    0.000013763
     28       17          -0.000026435   -0.000014648   -0.000012299
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000103461 RMS     0.000031784
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 20:54:48 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000106225 RMS     0.000035689
 Search for a local minimum.
 Step number  45 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35689D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.02D-05 DEPred=-3.24D-06 R=-3.14D+00
 Trust test=-3.14D+00 RLast= 7.21D-02 DXMaxT set to 1.58D-01
 ITU= -1  0 -1  0  0  1  0  0  0  0  0  0  0  0  0  0  0  0  1  0
 ITU= -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1  0
 ITU=  1  0  0  1  0
     Eigenvalues ---   -0.00121   0.00107   0.00210   0.00239   0.00296
     Eigenvalues ---    0.00415   0.00680   0.01212   0.01284   0.01553
     Eigenvalues ---    0.01894   0.02308   0.02502   0.03319   0.03815
     Eigenvalues ---    0.03955   0.04031   0.04257   0.04383   0.04519
     Eigenvalues ---    0.04682   0.04960   0.04999   0.05081   0.05226
     Eigenvalues ---    0.05523   0.05629   0.06031   0.06133   0.06456
     Eigenvalues ---    0.06939   0.07472   0.09735   0.10048   0.11247
     Eigenvalues ---    0.11729   0.13205   0.13361   0.13905   0.15534
     Eigenvalues ---    0.15630   0.16084   0.16162   0.16963   0.17477
     Eigenvalues ---    0.17538   0.18116   0.19359   0.20322   0.21756
     Eigenvalues ---    0.23159   0.23953   0.24817   0.27066   0.27740
     Eigenvalues ---    0.30417   0.31737   0.33705   0.34340   0.35806
     Eigenvalues ---    0.35908   0.36018   0.36214   0.36285   0.36452
     Eigenvalues ---    0.36906   0.37046   0.38154   0.44863   0.47422
     Eigenvalues ---    0.47859   0.49079   0.52214   0.55737   0.56498
     Eigenvalues ---    0.86479   0.86576   2.46965
 Eigenvalue     1 is  -1.21D-03 should be greater than     0.000000 Eigenvector:
                          D10       D14       D11       D15       D12
   1                   -0.27378  -0.27067  -0.26880  -0.26569  -0.25448
                          D13       D22       D23       A46       A51
   1                   -0.24949   0.21607   0.21115  -0.20054  -0.19106
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.20790497D-03 EMin=-1.20786623D-03
 I=     1 Eig=   -1.21D-03 Dot1= -2.66D-06
 I=     1 Stepn= -3.94D-01 RXN=   3.94D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.66D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.94D-01 in eigenvector direction(s).  Step.Grad=  4.42D-07.
 Quintic linear search produced a step of -0.86855.
 Iteration  1 RMS(Cart)=  0.09420818 RMS(Int)=  0.00238147
 Iteration  2 RMS(Cart)=  0.00651821 RMS(Int)=  0.00020854
 Iteration  3 RMS(Cart)=  0.00001804 RMS(Int)=  0.00020840
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020840
 ITry= 1 IFail=0 DXMaxC= 4.06D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88905   0.00004  -0.00009   0.00045   0.00035   2.88940
    R2        2.04883   0.00001  -0.00012   0.00053   0.00041   2.04924
    R3        2.04962   0.00000  -0.00003   0.00051   0.00047   2.05009
    R4        2.05080   0.00000  -0.00009   0.00001  -0.00009   2.05072
    R5        2.85573   0.00008   0.00054  -0.00172  -0.00118   2.85455
    R6        2.77879   0.00004   0.00002  -0.00051  -0.00049   2.77830
    R7        2.05338  -0.00006   0.00008  -0.00267  -0.00259   2.05079
    R8        2.30521  -0.00001   0.00000   0.00060   0.00060   2.30581
    R9        2.45957   0.00004   0.00023  -0.00132  -0.00109   2.45848
   R10        3.81112  -0.00004  -0.00085   0.00818   0.00733   3.81845
   R11        1.81481   0.00000   0.00003   0.00029   0.00032   1.81513
   R12        1.91166   0.00000  -0.00012   0.00062   0.00050   1.91217
   R13        1.90787   0.00003  -0.00014   0.00027   0.00014   1.90801
   R14        2.05678  -0.00001  -0.00008  -0.00007  -0.00015   2.05663
   R15        2.88182  -0.00004  -0.00004  -0.00024  -0.00029   2.88153
   R16        3.87420  -0.00002  -0.00011  -0.00133  -0.00145   3.87274
   R17        2.87640  -0.00007  -0.00034   0.00132   0.00097   2.87738
   R18        2.78002  -0.00008   0.00031  -0.00146  -0.00116   2.77886
   R19        2.04908   0.00000  -0.00001   0.00018   0.00016   2.04925
   R20        2.05171  -0.00003  -0.00016   0.00038   0.00022   2.05193
   R21        2.05174   0.00000   0.00005  -0.00009  -0.00004   2.05171
   R22        1.91275   0.00002  -0.00009   0.00005  -0.00002   1.91273
   R23        3.05039   0.00000  -0.00079   0.00303   0.00225   3.05264
   R24        2.28773   0.00001   0.00004  -0.00044  -0.00039   2.28734
   R25        4.26939   0.00003  -0.00400   0.02218   0.01819   4.28758
   R26        2.48000   0.00005   0.00003   0.00046   0.00048   2.48048
   R27        1.90919   0.00000  -0.00002  -0.00004  -0.00007   1.90912
   R28        3.86346  -0.00007   0.00024   0.00023   0.00047   3.86394
   R29        1.81182   0.00008   0.00010  -0.00013  -0.00003   1.81179
   R30        4.30203   0.00002   0.00103  -0.00220  -0.00117   4.30086
    A1        1.93813   0.00003   0.00043   0.00017   0.00060   1.93873
    A2        1.90545  -0.00001  -0.00027  -0.00299  -0.00327   1.90218
    A3        1.93355   0.00002   0.00037  -0.00150  -0.00113   1.93242
    A4        1.88277  -0.00001  -0.00013   0.00220   0.00207   1.88483
    A5        1.89788   0.00000  -0.00023   0.00366   0.00343   1.90131
    A6        1.90512  -0.00002  -0.00019  -0.00146  -0.00165   1.90346
    A7        1.91160   0.00010   0.00185  -0.00029   0.00154   1.91314
    A8        1.93905  -0.00003  -0.00047  -0.00248  -0.00295   1.93609
    A9        1.91396  -0.00002  -0.00023  -0.00329  -0.00353   1.91043
   A10        1.86451  -0.00002   0.00068  -0.00759  -0.00691   1.85760
   A11        1.90188  -0.00003  -0.00120   0.00892   0.00773   1.90960
   A12        1.93190   0.00001  -0.00060   0.00492   0.00432   1.93622
   A13        2.11668  -0.00001   0.00036  -0.00677  -0.00641   2.11026
   A14        2.09137   0.00008   0.00037   0.00342   0.00379   2.09515
   A15        2.07461  -0.00007  -0.00070   0.00329   0.00259   2.07720
   A16        2.03064  -0.00001   0.00064  -0.00152  -0.00088   2.02975
   A17        1.98621   0.00005   0.00173  -0.00573  -0.00400   1.98221
   A18        1.91988  -0.00001   0.00051  -0.00117  -0.00066   1.91922
   A19        1.91502  -0.00003   0.00025  -0.00245  -0.00221   1.91282
   A20        1.84109   0.00000   0.00022  -0.00125  -0.00103   1.84005
   A21        1.90006   0.00004   0.00028  -0.00098  -0.00071   1.89935
   A22        2.30266  -0.00002  -0.00258   0.00636   0.00376   2.30642
   A23        1.83390  -0.00002   0.00022  -0.00148  -0.00125   1.83266
   A24        1.87988  -0.00002   0.00017  -0.00087  -0.00069   1.87920
   A25        1.55388  -0.00002  -0.00321   0.00733   0.00414   1.55801
   A26        1.99103  -0.00004  -0.00091   0.00336   0.00245   1.99349
   A27        1.96086  -0.00001  -0.00060   0.00050  -0.00011   1.96075
   A28        1.87266   0.00005   0.00538  -0.01222  -0.00685   1.86581
   A29        1.89090   0.00006   0.00094  -0.00087   0.00006   1.89096
   A30        1.90278   0.00000   0.00014  -0.00079  -0.00065   1.90213
   A31        1.95676   0.00004   0.00017   0.00017   0.00034   1.95710
   A32        1.94322  -0.00002  -0.00047   0.00088   0.00041   1.94363
   A33        1.86262   0.00000   0.00033  -0.00072  -0.00039   1.86223
   A34        1.89680   0.00000   0.00025  -0.00067  -0.00042   1.89638
   A35        1.89909  -0.00002  -0.00037   0.00103   0.00066   1.89975
   A36        1.16188  -0.00002   0.00009  -0.00062  -0.00053   1.16135
   A37        1.96205  -0.00003   0.00090  -0.00452  -0.00362   1.95842
   A38        2.13445  -0.00003   0.00031  -0.00008   0.00022   2.13466
   A39        2.06790  -0.00008  -0.00032  -0.00102  -0.00133   2.06657
   A40        2.07994   0.00011   0.00003   0.00099   0.00102   2.08096
   A41        1.91108   0.00000  -0.00029  -0.00013  -0.00040   1.91067
   A42        2.02229  -0.00002   0.00052  -0.00052  -0.00002   2.02227
   A43        1.78694   0.00001  -0.00039   0.00177   0.00140   1.78833
   A44        1.96502   0.00000   0.00086  -0.00315  -0.00229   1.96273
   A45        1.98472   0.00002   0.00031  -0.00158  -0.00127   1.98345
   A46        1.68884   0.00009  -0.01003   0.07905   0.06925   1.75809
   A47        1.62428  -0.00001   0.00231  -0.01454  -0.01040   1.61388
   A48        1.33856   0.00000   0.00106  -0.00374  -0.00269   1.33587
   A49        1.87453   0.00003   0.00416  -0.06336  -0.05897   1.81556
   A50        1.61494  -0.00001   0.00102  -0.00578  -0.00390   1.61104
   A51        3.02740   0.00010  -0.00898   0.07531   0.06656   3.09396
   A52        3.20871   0.00001   0.00018   0.00907   0.00839   3.21710
    D1       -1.05671   0.00000   0.00610   0.01452   0.02062  -1.03609
    D2       -3.11237  -0.00002   0.00439   0.02554   0.02993  -3.08244
    D3        1.02958   0.00000   0.00562   0.02325   0.02887   1.05845
    D4       -3.13044   0.00001   0.00617   0.01359   0.01977  -3.11068
    D5        1.09708  -0.00001   0.00446   0.02461   0.02908   1.12616
    D6       -1.04415   0.00001   0.00569   0.02233   0.02802  -1.01613
    D7        1.05423   0.00003   0.00635   0.01825   0.02460   1.07883
    D8       -1.00143   0.00001   0.00464   0.02927   0.03391  -0.96752
    D9        3.14052   0.00003   0.00587   0.02699   0.03285  -3.10982
   D10       -1.79084   0.00001  -0.00819   0.10792   0.09973  -1.69111
   D11        1.31537   0.00005  -0.00739   0.10595   0.09857   1.41394
   D12        0.31085   0.00001  -0.00731   0.10031   0.09300   0.40385
   D13       -2.86613   0.00005  -0.00651   0.09834   0.09184  -2.77429
   D14        2.39864   0.00000  -0.00829   0.10669   0.09839   2.49703
   D15       -0.77833   0.00004  -0.00749   0.10473   0.09723  -0.68110
   D16       -2.58737   0.00004   0.01113  -0.06894  -0.05780  -2.64517
   D17       -0.56947   0.00002   0.01183  -0.07254  -0.06069  -0.63017
   D18        1.61179  -0.00005   0.00873  -0.06253  -0.05381   1.55798
   D19       -2.65350  -0.00007   0.00943  -0.06613  -0.05670  -2.71020
   D20       -0.45653   0.00000   0.01010  -0.07144  -0.06134  -0.51787
   D21        1.56137  -0.00002   0.01081  -0.07504  -0.06424   1.49713
   D22       -0.02892  -0.00002   0.00293  -0.08517  -0.08224  -0.11116
   D23       -3.13546  -0.00006   0.00212  -0.08323  -0.08111   3.06661
   D24        0.07186   0.00004   0.00147   0.03334   0.03481   0.10667
   D25       -3.10426   0.00008   0.00227   0.03121   0.03349  -3.07078
   D26        1.52143   0.00003   0.01598  -0.01140   0.00462   1.52605
   D27       -2.87790   0.00007   0.01955  -0.07006  -0.05055  -2.92845
   D28       -1.13778   0.00000   0.00313  -0.00898  -0.00585  -1.14363
   D29        0.92068   0.00002   0.00373  -0.01027  -0.00654   0.91414
   D30        3.05290   0.00000   0.00302  -0.00818  -0.00515   3.04775
   D31        1.20913  -0.00002  -0.00110   0.00111   0.00000   1.20913
   D32       -3.01560   0.00000  -0.00050  -0.00019  -0.00069  -3.01629
   D33       -0.88338  -0.00001  -0.00121   0.00191   0.00070  -0.88269
   D34        3.10366   0.00003   0.00322  -0.00851  -0.00530   3.09836
   D35       -1.12106   0.00005   0.00381  -0.00981  -0.00600  -1.12706
   D36        1.01116   0.00003   0.00311  -0.00771  -0.00461   1.00655
   D37        0.94286  -0.00001   0.00316  -0.01040  -0.00724   0.93563
   D38        3.00133   0.00001   0.00376  -0.01170  -0.00793   2.99339
   D39       -1.14964  -0.00001   0.00305  -0.00960  -0.00654  -1.15619
   D40        0.03050   0.00002  -0.01267   0.03241   0.01976   0.05026
   D41       -1.97318  -0.00001  -0.00891   0.02407   0.01515  -1.95803
   D42        2.30345   0.00003  -0.00754   0.01962   0.01207   2.31552
   D43        1.75094  -0.00001   0.00849  -0.02157  -0.01307   1.73787
   D44       -1.34449   0.00002   0.00792  -0.01881  -0.01089  -1.35537
   D45       -2.45264   0.00000   0.00848  -0.02188  -0.01340  -2.46604
   D46        0.73512   0.00003   0.00790  -0.01912  -0.01121   0.72391
   D47       -0.76182  -0.00001   0.00704  -0.01814  -0.01108  -0.77290
   D48        2.42594   0.00002   0.00647  -0.01538  -0.00890   2.41704
   D49       -0.25460   0.00000   0.00776  -0.01946  -0.01170  -0.26630
   D50        2.93315   0.00003   0.00719  -0.01669  -0.00951   2.92364
   D51        0.67145   0.00000  -0.00966   0.02431   0.01465   0.68609
   D52       -1.57386   0.00002  -0.01104   0.02926   0.01822  -1.55564
   D53       -1.42096  -0.00002  -0.00976   0.02580   0.01604  -1.40492
   D54        2.61692   0.00000  -0.01114   0.03075   0.01962   2.63654
   D55        2.64666  -0.00001  -0.00886   0.02173   0.01289   2.65955
   D56        0.40136   0.00001  -0.01023   0.02669   0.01646   0.41782
   D57        0.00175  -0.00002  -0.00205   0.00467   0.00263   0.00438
   D58        3.09687  -0.00005  -0.00148   0.00183   0.00037   3.09724
   D59       -2.89891   0.00002  -0.00277   0.01688   0.01325  -2.88567
   D60        0.17556   0.00001  -0.00294   0.00781   0.00485   0.18042
   D61        1.71975   0.00000  -0.00251   0.01592   0.01432   1.73407
   D62       -0.05229   0.00005   0.00319  -0.00676  -0.00357  -0.05585
   D63        3.13400   0.00008   0.00262  -0.00405  -0.00143   3.13257
   D64       -0.31865   0.00000   0.00738  -0.01902  -0.01162  -0.33027
   D65       -2.19120  -0.00003   0.00337   0.04466   0.04804  -2.14316
   D66        1.76885   0.00003   0.00708  -0.01816  -0.01107   1.75778
   D67       -0.10370   0.00000   0.00308   0.04552   0.04859  -0.05511
   D68       -2.53727   0.00001   0.00653  -0.01546  -0.00892  -2.54619
   D69        1.87337  -0.00001   0.00252   0.04822   0.05074   1.92411
         Item               Value     Threshold  Converged?
 Maximum Force            0.000106     0.000450     YES
 RMS     Force            0.000036     0.000300     YES
 Maximum Displacement     0.406188     0.001800     NO 
 RMS     Displacement     0.094428     0.001200     NO 
 Predicted change in Energy=-1.054672D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 20:54:52 2021, MaxMem=  4294967296 cpu:        58.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.837135    2.068009    1.183051
      2          6           0       -3.987596    1.066914    1.293101
      3          1           0       -1.897576    1.616924    1.482540
      4          1           0       -3.033037    2.904988    1.844875
      5          1           0       -2.743335    2.434802    0.166043
      6          6           0       -3.708180   -0.125837    0.409323
      7          8           0       -4.186255   -0.201704   -0.710739
      8          8           0       -2.916113   -1.071488    0.822725
      9          1           0       -2.634278   -0.965159    1.734793
     10          7           0       -5.244929    1.656647    0.810543
     11          1           0       -4.083543    0.738201    2.322893
     12          1           0       -6.030749    1.230338    1.284504
     13          1           0       -5.278446    2.634229    1.060848
     14          1           0       -6.078034    4.574560   -0.766695
     15          6           0       -6.110810    4.122752   -1.756261
     16          1           0       -7.905800    5.110622   -2.371913
     17          1           0       -6.480891    6.063541   -2.677240
     18          6           0       -6.872656    5.051017   -2.695972
     19          1           0       -7.167194    2.536341   -2.509429
     20          8           0       -4.109175    2.829802   -2.030666
     21          6           0       -4.653118    3.905669   -2.138947
     22          7           0       -6.755713    2.807695   -1.625379
     23          1           0       -7.521430    2.871875   -0.969490
     24          8           0       -3.954770    4.938578   -2.549275
     25          1           0       -6.849793    4.684939   -3.717855
     26          1           0       -4.465806    5.747247   -2.613385
     27         29           0       -5.508689    1.239045   -1.219059
     28         17           0       -6.184901    0.102365   -3.071216
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529007   0.000000
     3  H    1.084409   2.169465   0.000000
     4  H    1.084860   2.143397   1.754898   0.000000
     5  H    1.085192   2.165540   1.765615   1.767337   0.000000
     6  C    2.484016   1.510561   2.732636   3.420896   2.747178
     7  O    3.249333   2.379965   3.654576   4.184807   3.130803
     8  O    3.161094   2.437641   2.949633   4.107411   3.571436
     9  H    3.089608   2.481105   2.696945   3.892192   3.746011
    10  N    2.470922   1.470216   3.414371   2.742383   2.697940
    11  H    2.149689   1.085233   2.501360   2.455001   3.053951
    12  H    3.303205   2.049697   4.155934   3.479188   3.675430
    13  H    2.509091   2.043701   3.555702   2.393714   2.695781
    14  H    4.537371   4.573431   5.593111   4.345086   4.070477
    15  C    4.855768   4.810904   5.875402   4.891198   4.228986
    16  H    6.898307   6.718350   7.947421   6.811017   6.344469
    17  H    6.644026   6.851745   7.621217   6.504896   5.934756
    18  C    6.342759   6.333195   7.348767   6.321978   5.664539
    19  H    5.709918   5.169942   6.674580   6.015573   5.170976
    20  O    3.539265   3.764304   4.324911   4.022878   2.616692
    21  C    4.208380   4.503377   5.093774   4.415525   3.335221
    22  N    4.877466   4.382958   5.888853   5.090231   4.409924
    23  H    5.217495   4.567842   6.262194   5.297869   4.930584
    24  O    4.839373   5.454788   5.614353   4.928857   3.887084
    25  H    6.853367   6.811164   7.809051   6.977092   6.083649
    26  H    5.531934   6.115132   6.358614   5.477896   4.654505
    27  Cu   3.687075   2.941820   4.525657   4.276904   3.315951
    28  Cl   5.759348   4.980539   6.435195   6.477414   5.269202
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220184   0.000000
     8  O    1.300971   2.172854   0.000000
     9  H    1.901209   2.995350   0.960524   0.000000
    10  N    2.387430   2.624606   3.586956   3.813607   0.000000
    11  H    2.132888   3.177561   2.624571   2.312502   2.116498
    12  H    2.828336   3.071465   3.900334   4.069273   1.011876
    13  H    3.241634   3.517659   4.401098   4.516793   1.009675
    14  H    5.393789   5.137573   6.663472   6.986084   3.419935
    15  C    5.339748   4.847469   6.620981   7.082413   3.663320
    16  H    7.264696   6.694426   8.562779   9.031561   5.397982
    17  H    7.451389   6.955989   8.710111   9.146862   5.754385
    18  C    6.815907   6.224868   8.094475   8.590105   5.144598
    19  H    5.250818   4.429241   6.495488   7.128902   3.935883
    20  O    3.853589   3.307292   4.978484   5.545785   3.276995
    21  C    4.862060   4.373586   6.046551   6.542670   3.756039
    22  N    4.693942   4.061425   5.981957   6.520078   3.088867
    23  H    5.042646   4.542822   6.322269   6.776446   3.134924
    24  O    5.870469   5.464092   6.969224   7.412897   4.870724
    25  H    7.074384   6.325857   8.320286   8.912101   5.679131
    26  H    6.648600   6.252058   7.791248   8.204726   5.391041
    27  Cu   2.785026   2.020639   4.028510   4.673970   2.088838
    28  Cl   4.277894   3.107877   5.217823   6.069947   4.285719
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.260987   0.000000
    13  H    2.572056   1.608382   0.000000
    14  H    5.314244   3.923452   2.782829   0.000000
    15  C    5.674901   4.197467   3.293120   1.088323   0.000000
    16  H    7.467859   5.651708   4.981904   2.490947   2.139370
    17  H    7.688163   6.265612   5.213382   2.455512   2.179867
    18  C    7.181124   5.581271   4.743002   2.140222   1.524841
    19  H    6.007791   4.170261   4.040276   2.894431   2.049368
    20  O    4.830003   4.152239   3.311028   2.918597   2.398658
    21  C    5.501390   4.557991   3.499469   2.088272   1.522643
    22  N    5.197322   3.388370   3.070542   2.078076   1.470512
    23  H    5.216456   3.161844   3.034753   2.241351   2.042927
    24  O    6.434110   5.723513   4.482759   2.796132   2.437817
    25  H    7.727841   6.134224   5.432361   3.052400   2.170253
    26  H    7.042976   6.168068   4.883775   2.717488   2.465702
    27  Cu   3.850625   2.557430   2.682821   3.413860   2.994478
    28  Cl   5.823779   4.502042   4.930107   5.032173   4.230616
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741162   0.000000
    18  C    1.084415   1.085834   0.000000
    19  H    2.681674   3.597265   2.538730   0.000000
    20  O    4.442179   4.062039   3.607389   3.109150   0.000000
    21  C    3.476511   2.878702   2.558994   2.886675   1.210408
    22  N    2.680203   3.432560   2.488441   1.012173   2.677482
    23  H    2.669555   3.766413   2.854875   1.615389   3.573702
    24  O    3.958750   2.768249   2.923734   4.011483   2.177092
    25  H    1.762929   1.766214   1.085716   2.485460   3.714718
    26  H    3.506731   2.040757   2.506888   4.197407   2.996370
    27  Cu   4.697268   5.132955   4.309618   2.469548   2.268888
    28  Cl   5.341644   5.981509   5.010287   2.684165   3.581941
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426974   0.000000
    23  H    3.265513   1.010263   0.000000
    24  O    1.312616   3.638616   4.414527   0.000000
    25  H    2.815243   2.812712   3.360329   3.132263   0.000000
    26  H    1.910913   3.854970   4.506328   0.958756   2.834034
    27  Cu   2.947724   2.044707   2.603755   4.227373   4.462816
    28  Cl   4.204831   3.120110   3.724748   5.351156   4.675491
                   26         27         28
    26  H    0.000000
    27  Cu   4.832767   0.000000
    28  Cl   5.918580   2.275915   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 7.90D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.966957    2.475463    0.138598
      2          6           0       -2.295423    1.257790   -0.725835
      3          1           0       -2.839227    2.809389    0.689579
      4          1           0       -1.645186    3.288099   -0.504058
      5          1           0       -1.173432    2.244283    0.841816
      6          6           0       -2.786982    0.130740    0.151616
      7          8           0       -2.029202   -0.750409    0.523364
      8          8           0       -4.023614    0.111333    0.555215
      9          1           0       -4.565035    0.803692    0.167776
     10          7           0       -1.092939    0.758907   -1.408975
     11          1           0       -3.067420    1.520419   -1.441919
     12          1           0       -1.350741    0.309840   -2.278325
     13          1           0       -0.505761    1.536914   -1.672361
     14          1           0        2.242914    1.493385   -1.239894
     15          6           0        2.475452    0.654228   -0.587063
     16          1           0        4.257901    0.079429   -1.621173
     17          1           0        4.549270    1.304394   -0.418588
     18          6           0        3.979082    0.403573   -0.624606
     19          1           0        2.161203   -1.362213   -0.774474
     20          8           0        0.881123    0.665055    1.205020
     21          6           0        1.943807    1.059881    0.780870
     22          7           0        1.703509   -0.505239   -1.058386
     23          1           0        1.694244   -0.515580   -2.068554
     24          8           0        2.643578    1.909590    1.495904
     25          1           0        4.269668   -0.365352    0.084684
     26          1           0        3.473810    2.162602    1.088579
     27         29           0       -0.166031   -0.717329   -0.257970
     28         17           0        0.304102   -2.803356    0.521298
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7064162      0.3826876      0.2980754
 Leave Link  202 at Thu Jul 15 20:54:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.7512352883 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2148
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    289.704 Ang**2
 GePol: Cavity volume                                =    304.356 Ang**3
 Leave Link  301 at Thu Jul 15 20:54:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.01D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.26D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 20:54:54 2021, MaxMem=  4294967296 cpu:        30.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 20:54:55 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999889   -0.012356   -0.001051    0.008210 Ang=  -1.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999917   -0.011112   -0.001731    0.006332 Ang=  -1.48 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.31D-01
 Max alpha theta=  0.720 degrees.
 Max  beta theta=  0.720 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 20:55:20 2021, MaxMem=  4294967296 cpu:       340.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13841712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    148.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.42D-15 for   1696    173.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   1184.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.10D-12 for   2074   2070.
 E= -2747.55676203335    
 DIIS: error= 1.66D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55676203335     IErMin= 1 ErrMin= 1.66D-02
 ErrMax= 1.66D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-01 BMatP= 5.41D-01
 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.052 Goal=   None    Shift=    0.000
 Gap=   229.731 Goal=   None    Shift=    0.000
 GapD=  102.052 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=7.12D-03 MaxDP=7.43D-01              OVMax= 3.82D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.64D-03    CP:  1.03D+00
 E= -2747.56935512551     Delta-E=       -0.012593092159 Rises=F Damp=T
 DIIS: error= 8.31D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.56935512551     IErMin= 2 ErrMin= 8.31D-03
 ErrMax= 8.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 5.41D-01
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.31D-02
 Coeff-Com: -0.103D+01 0.203D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.940D+00 0.194D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.19D-03 MaxDP=2.98D-01 DE=-1.26D-02 OVMax= 1.27D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.02D-04    CP:  1.05D+00  1.93D+00
 E= -2747.58488121267     Delta-E=       -0.015526087162 Rises=F Damp=F
 DIIS: error= 3.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58488121267     IErMin= 3 ErrMin= 3.41D-04
 ErrMax= 3.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 1.40D-01
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
 Coeff-Com: -0.251D+00 0.489D+00 0.762D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.250D+00 0.487D+00 0.763D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=1.29D-01 DE=-1.55D-02 OVMax= 4.56D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.30D-04    CP:  1.07D+00  2.15D+00  3.99D-01
 E= -2747.58499359077     Delta-E=       -0.000112378103 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58499359077     IErMin= 4 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 6.30D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com:  0.138D+00-0.276D+00 0.472D+00 0.667D+00
 Coeff-En:   0.000D+00 0.000D+00 0.309D-01 0.969D+00
 Coeff:      0.138D+00-0.276D+00 0.470D+00 0.668D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.85D-04 MaxDP=5.82D-02 DE=-1.12D-04 OVMax= 2.94D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.19D-05    CP:  1.06D+00  2.05D+00  7.64D-01  6.83D-01
 E= -2747.58506197397     Delta-E=       -0.000068383195 Rises=F Damp=F
 DIIS: error= 6.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58506197397     IErMin= 5 ErrMin= 6.45D-05
 ErrMax= 6.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 4.27D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.842D-01-0.168D+00 0.196D+00 0.326D+00 0.561D+00
 Coeff:      0.842D-01-0.168D+00 0.196D+00 0.326D+00 0.561D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.60D-05 MaxDP=1.09D-02 DE=-6.84D-05 OVMax= 7.57D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.60D-05    CP:  1.06D+00  2.07D+00  7.23D-01  7.72D-01  8.20D-01
 E= -2747.58506933844     Delta-E=       -0.000007364472 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58506933844     IErMin= 6 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 2.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-02 0.107D-01-0.406D-01-0.547D-01 0.149D+00 0.941D+00
 Coeff:     -0.528D-02 0.107D-01-0.406D-01-0.547D-01 0.149D+00 0.941D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.90D-05 MaxDP=7.48D-03 DE=-7.36D-06 OVMax= 8.55D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.06D+00  2.06D+00  7.42D-01  7.70D-01  1.03D+00
                    CP:  1.67D+00
 E= -2747.58507454163     Delta-E=       -0.000005203194 Rises=F Damp=F
 DIIS: error= 4.03D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58507454163     IErMin= 7 ErrMin= 4.03D-05
 ErrMax= 4.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 4.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-01 0.523D-01-0.709D-01-0.115D+00-0.102D+00 0.366D+00
 Coeff-Com:  0.895D+00
 Coeff:     -0.262D-01 0.523D-01-0.709D-01-0.115D+00-0.102D+00 0.366D+00
 Coeff:      0.895D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.52D-05 MaxDP=7.49D-03 DE=-5.20D-06 OVMax= 8.79D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.28D-06    CP:  1.06D+00  2.07D+00  7.28D-01  7.99D-01  1.18D+00
                    CP:  2.32D+00  1.54D+00
 E= -2747.58507861632     Delta-E=       -0.000004074685 Rises=F Damp=F
 DIIS: error= 3.38D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58507861632     IErMin= 8 ErrMin= 3.38D-05
 ErrMax= 3.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-02 0.544D-02 0.405D-02 0.694D-03-0.727D-01-0.306D+00
 Coeff-Com:  0.150D+00 0.122D+01
 Coeff:     -0.276D-02 0.544D-02 0.405D-02 0.694D-03-0.727D-01-0.306D+00
 Coeff:      0.150D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=9.88D-03 DE=-4.07D-06 OVMax= 1.10D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.71D-06    CP:  1.06D+00  2.08D+00  7.17D-01  8.21D-01  1.34D+00
                    CP:  3.00D+00  2.50D+00  2.14D+00
 E= -2747.58508281240     Delta-E=       -0.000004196079 Rises=F Damp=F
 DIIS: error= 2.87D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58508281240     IErMin= 9 ErrMin= 2.87D-05
 ErrMax= 2.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-01-0.747D-01 0.107D+00 0.166D+00 0.116D+00-0.716D+00
 Coeff-Com: -0.122D+01 0.630D+00 0.196D+01
 Coeff:      0.374D-01-0.747D-01 0.107D+00 0.166D+00 0.116D+00-0.716D+00
 Coeff:     -0.122D+01 0.630D+00 0.196D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.07D-02 DE=-4.20D-06 OVMax= 2.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.45D-05    CP:  1.06D+00  2.09D+00  6.92D-01  8.78D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58508969866     Delta-E=       -0.000006886263 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58508969866     IErMin=10 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-01-0.362D-01 0.418D-01 0.692D-01 0.989D-01-0.844D-01
 Coeff-Com: -0.614D+00-0.583D+00 0.804D+00 0.128D+01
 Coeff:      0.182D-01-0.362D-01 0.418D-01 0.692D-01 0.989D-01-0.844D-01
 Coeff:     -0.614D+00-0.583D+00 0.804D+00 0.128D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.68D-02 DE=-6.89D-06 OVMax= 2.21D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.07D+00  2.10D+00  6.72D-01  9.26D-01  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2747.58509197616     Delta-E=       -0.000002277501 Rises=F Damp=F
 DIIS: error= 3.88D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58509197616     IErMin=11 ErrMin= 3.88D-06
 ErrMax= 3.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 3.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-02 0.449D-02-0.889D-02-0.115D-01-0.303D-02 0.106D+00
 Coeff-Com:  0.675D-01-0.222D+00-0.156D+00 0.269D+00 0.958D+00
 Coeff:     -0.224D-02 0.449D-02-0.889D-02-0.115D-01-0.303D-02 0.106D+00
 Coeff:      0.675D-01-0.222D+00-0.156D+00 0.269D+00 0.958D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.79D-05 MaxDP=3.23D-03 DE=-2.28D-06 OVMax= 3.97D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  1.07D+00  2.10D+00  6.65D-01  9.38D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.27D+00
 E= -2747.58509206366     Delta-E=       -0.000000087497 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58509206366     IErMin=12 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 3.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-02 0.538D-02-0.746D-02-0.114D-01-0.111D-01 0.467D-01
 Coeff-Com:  0.874D-01-0.239D-01-0.138D+00-0.314D-01 0.367D+00 0.719D+00
 Coeff:     -0.269D-02 0.538D-02-0.746D-02-0.114D-01-0.111D-01 0.467D-01
 Coeff:      0.874D-01-0.239D-01-0.138D+00-0.314D-01 0.367D+00 0.719D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=3.59D-04 DE=-8.75D-08 OVMax= 5.95D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.90D-07    CP:  1.07D+00  2.10D+00  6.65D-01  9.38D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.32D+00  1.21D+00
 E= -2747.58509206995     Delta-E=       -0.000000006292 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58509206995     IErMin=13 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 7.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03-0.260D-03 0.864D-03 0.745D-03-0.784D-04-0.145D-01
 Coeff-Com: -0.284D-02 0.334D-01 0.147D-01-0.480D-01-0.123D+00 0.115D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.129D-03-0.260D-03 0.864D-03 0.745D-03-0.784D-04-0.145D-01
 Coeff:     -0.284D-02 0.334D-01 0.147D-01-0.480D-01-0.123D+00 0.115D+00
 Coeff:      0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.43D-07 MaxDP=1.11D-04 DE=-6.29D-09 OVMax= 3.75D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.07D+00  2.10D+00  6.65D-01  9.37D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.34D+00  1.38D+00  1.55D+00
 E= -2747.58509207434     Delta-E=       -0.000000004385 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58509207434     IErMin=14 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.235D-02 0.305D-02 0.499D-02 0.455D-02-0.156D-01
 Coeff-Com: -0.387D-01 0.631D-03 0.574D-01 0.283D-01-0.134D+00-0.356D+00
 Coeff-Com: -0.334D+00 0.178D+01
 Coeff:      0.117D-02-0.235D-02 0.305D-02 0.499D-02 0.455D-02-0.156D-01
 Coeff:     -0.387D-01 0.631D-03 0.574D-01 0.283D-01-0.134D+00-0.356D+00
 Coeff:     -0.334D+00 0.178D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=2.99D-04 DE=-4.38D-09 OVMax= 6.51D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.15D-07    CP:  1.07D+00  2.10D+00  6.64D-01  9.38D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.37D+00  1.50D+00  2.14D+00  1.74D+00
 E= -2747.58509208023     Delta-E=       -0.000000005894 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58509208023     IErMin=15 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 1.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03 0.319D-03-0.777D-03-0.838D-03-0.132D-03 0.115D-01
 Coeff-Com:  0.359D-02-0.251D-01-0.122D-01 0.354D-01 0.842D-01-0.803D-01
 Coeff-Com: -0.778D+00-0.160D-01 0.178D+01
 Coeff:     -0.159D-03 0.319D-03-0.777D-03-0.838D-03-0.132D-03 0.115D-01
 Coeff:      0.359D-02-0.251D-01-0.122D-01 0.354D-01 0.842D-01-0.803D-01
 Coeff:     -0.778D+00-0.160D-01 0.178D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=3.44D-04 DE=-5.89D-09 OVMax= 8.81D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.07D+00  2.10D+00  6.64D-01  9.38D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.39D+00  1.53D+00  2.61D+00  2.83D+00  2.29D+00
 E= -2747.58509208519     Delta-E=       -0.000000004959 Rises=F Damp=F
 DIIS: error= 6.37D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58509208519     IErMin=16 ErrMin= 6.37D-07
 ErrMax= 6.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 9.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-03 0.166D-02-0.240D-02-0.367D-02-0.284D-02 0.173D-01
 Coeff-Com:  0.266D-01-0.184D-01-0.440D-01 0.866D-02 0.142D+00 0.156D+00
 Coeff-Com: -0.380D+00-0.107D+01 0.130D+01 0.871D+00
 Coeff:     -0.832D-03 0.166D-02-0.240D-02-0.367D-02-0.284D-02 0.173D-01
 Coeff:      0.266D-01-0.184D-01-0.440D-01 0.866D-02 0.142D+00 0.156D+00
 Coeff:     -0.380D+00-0.107D+01 0.130D+01 0.871D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.65D-04 DE=-4.96D-09 OVMax= 6.26D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  1.07D+00  2.10D+00  6.64D-01  9.38D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.41D+00  1.51D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00
 E= -2747.58509208684     Delta-E=       -0.000000001654 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58509208684     IErMin=17 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-11 BMatP= 5.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.450D-04 0.897D-04-0.357D-04-0.197D-03-0.109D-03-0.168D-02
 Coeff-Com:  0.221D-02 0.441D-02-0.108D-02-0.857D-02-0.688D-02 0.433D-01
 Coeff-Com:  0.187D+00-0.127D+00-0.402D+00 0.123D+00 0.119D+01
 Coeff:     -0.450D-04 0.897D-04-0.357D-04-0.197D-03-0.109D-03-0.168D-02
 Coeff:      0.221D-02 0.441D-02-0.108D-02-0.857D-02-0.688D-02 0.433D-01
 Coeff:      0.187D+00-0.127D+00-0.402D+00 0.123D+00 0.119D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.22D-07 MaxDP=1.47D-04 DE=-1.65D-09 OVMax= 2.48D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  1.07D+00  2.10D+00  6.64D-01  9.38D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.41D+00  1.46D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.81D+00
 E= -2747.58509208708     Delta-E=       -0.000000000240 Rises=F Damp=F
 DIIS: error= 9.07D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58509208708     IErMin=18 ErrMin= 9.07D-08
 ErrMax= 9.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 8.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-03-0.374D-03 0.551D-03 0.803D-03 0.683D-03-0.414D-02
 Coeff-Com: -0.563D-02 0.446D-02 0.977D-02-0.293D-02-0.322D-01-0.301D-01
 Coeff-Com:  0.109D+00 0.232D+00-0.353D+00-0.187D+00 0.162D+00 0.110D+01
 Coeff:      0.187D-03-0.374D-03 0.551D-03 0.803D-03 0.683D-03-0.414D-02
 Coeff:     -0.563D-02 0.446D-02 0.977D-02-0.293D-02-0.322D-01-0.301D-01
 Coeff:      0.109D+00 0.232D+00-0.353D+00-0.187D+00 0.162D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=3.83D-05 DE=-2.40D-10 OVMax= 6.06D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.07D+00  2.10D+00  6.64D-01  9.38D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.41D+00  1.44D+00  2.82D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  2.07D+00  1.23D+00
 E= -2747.58509208713     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 6.94D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58509208713     IErMin=19 ErrMin= 6.94D-08
 ErrMax= 6.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 1.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-04-0.717D-04 0.850D-04 0.148D-03 0.118D-03-0.185D-03
 Coeff-Com: -0.124D-02-0.407D-03 0.147D-02 0.169D-02-0.259D-02-0.130D-01
 Coeff-Com: -0.286D-01 0.548D-01 0.475D-01-0.467D-01-0.242D+00 0.118D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.359D-04-0.717D-04 0.850D-04 0.148D-03 0.118D-03-0.185D-03
 Coeff:     -0.124D-02-0.407D-03 0.147D-02 0.169D-02-0.259D-02-0.130D-01
 Coeff:     -0.286D-01 0.548D-01 0.475D-01-0.467D-01-0.242D+00 0.118D+00
 Coeff:      0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.07D-08 MaxDP=1.02D-05 DE=-5.00D-11 OVMax= 2.77D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.07D+00  2.10D+00  6.64D-01  9.38D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.41D+00  1.43D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  2.14D+00  1.29D+00  1.39D+00
 E= -2747.58509208713     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 5.85D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58509208713     IErMin=20 ErrMin= 5.85D-08
 ErrMax= 5.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 6.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-04 0.120D-03-0.173D-03-0.251D-03-0.240D-03 0.128D-02
 Coeff-Com:  0.177D-02-0.122D-02-0.312D-02 0.783D-03 0.968D-02 0.987D-02
 Coeff-Com: -0.336D-01-0.734D-01 0.110D+00 0.602D-01-0.482D-01-0.352D+00
 Coeff-Com: -0.725D-02 0.133D+01
 Coeff:     -0.598D-04 0.120D-03-0.173D-03-0.251D-03-0.240D-03 0.128D-02
 Coeff:      0.177D-02-0.122D-02-0.312D-02 0.783D-03 0.968D-02 0.987D-02
 Coeff:     -0.336D-01-0.734D-01 0.110D+00 0.602D-01-0.482D-01-0.352D+00
 Coeff:     -0.725D-02 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.25D-08 MaxDP=9.02D-06 DE= 5.46D-12 OVMax= 2.59D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58509208707     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 4.79D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58509208713     IErMin=20 ErrMin= 4.79D-08
 ErrMax= 4.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 3.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-07 0.102D-04-0.317D-05 0.269D-04-0.327D-03 0.113D-03
 Coeff-Com:  0.601D-03 0.206D-03-0.110D-02-0.191D-02 0.374D-02 0.249D-01
 Coeff-Com: -0.326D-02-0.609D-01 0.453D-02 0.139D+00 0.558D-01-0.562D+00
 Coeff-Com: -0.447D+00 0.185D+01
 Coeff:     -0.378D-07 0.102D-04-0.317D-05 0.269D-04-0.327D-03 0.113D-03
 Coeff:      0.601D-03 0.206D-03-0.110D-02-0.191D-02 0.374D-02 0.249D-01
 Coeff:     -0.326D-02-0.609D-01 0.453D-02 0.139D+00 0.558D-01-0.562D+00
 Coeff:     -0.447D+00 0.185D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.28D-08 MaxDP=4.63D-06 DE= 5.37D-11 OVMax= 3.24D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  1.00D+00
 E= -2747.58509208698     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58509208713     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.523D-05 0.680D-06 0.229D-05-0.163D-03 0.912D-05 0.371D-03
 Coeff-Com:  0.208D-03-0.628D-03-0.179D-02 0.708D-04 0.141D-01 0.144D-01
 Coeff-Com: -0.412D-01-0.157D-01 0.418D-01 0.132D+00-0.840D-01-0.633D+00
 Coeff-Com:  0.227D+00 0.135D+01
 Coeff:      0.523D-05 0.680D-06 0.229D-05-0.163D-03 0.912D-05 0.371D-03
 Coeff:      0.208D-03-0.628D-03-0.179D-02 0.708D-04 0.141D-01 0.144D-01
 Coeff:     -0.412D-01-0.157D-01 0.418D-01 0.132D+00-0.840D-01-0.633D+00
 Coeff:      0.227D+00 0.135D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.09D-08 MaxDP=4.46D-06 DE= 9.00D-11 OVMax= 2.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  1.49D+00
 E= -2747.58509208700     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58509208713     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-13 BMatP= 9.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.326D-04 0.117D-03-0.103D-03-0.162D-03-0.306D-04
 Coeff-Com:  0.442D-03 0.513D-03-0.245D-02-0.120D-01 0.637D-02 0.295D-01
 Coeff-Com: -0.827D-02-0.856D-01-0.140D-02 0.381D+00 0.166D+00-0.129D+01
 Coeff-Com:  0.272D+00 0.154D+01
 Coeff:      0.102D-04-0.326D-04 0.117D-03-0.103D-03-0.162D-03-0.306D-04
 Coeff:      0.442D-03 0.513D-03-0.245D-02-0.120D-01 0.637D-02 0.295D-01
 Coeff:     -0.827D-02-0.856D-01-0.140D-02 0.381D+00 0.166D+00-0.129D+01
 Coeff:      0.272D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.89D-08 MaxDP=6.53D-06 DE=-1.55D-11 OVMax= 2.76D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.81D+00  2.51D+00
 E= -2747.58509208704     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58509208713     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 5.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.708D-04-0.796D-05-0.164D-03-0.906D-04 0.335D-03
 Coeff-Com:  0.784D-03-0.689D-03-0.916D-02-0.475D-02 0.268D-01 0.481D-02
 Coeff-Com: -0.456D-01-0.620D-01 0.163D+00 0.357D+00-0.524D+00-0.608D+00
 Coeff-Com:  0.532D+00 0.117D+01
 Coeff:     -0.101D-04 0.708D-04-0.796D-05-0.164D-03-0.906D-04 0.335D-03
 Coeff:      0.784D-03-0.689D-03-0.916D-02-0.475D-02 0.268D-01 0.481D-02
 Coeff:     -0.456D-01-0.620D-01 0.163D+00 0.357D+00-0.524D+00-0.608D+00
 Coeff:      0.532D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.43D-06 DE=-3.64D-11 OVMax= 1.72D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.06D-09    CP:  1.00D+00  2.00D+00  3.00D+00  1.39D+00
 E= -2747.58509208707     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 3.23D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58509208713     IErMin=20 ErrMin= 3.23D-09
 ErrMax= 3.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-14 BMatP= 2.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-04 0.128D-04-0.974D-04-0.710D-04 0.197D-03 0.609D-03
 Coeff-Com: -0.370D-03-0.567D-02-0.229D-02 0.132D-01 0.395D-02-0.162D-01
 Coeff-Com: -0.369D-01 0.256D-01 0.165D+00-0.492D-01-0.284D+00-0.952D-01
 Coeff-Com:  0.390D+00 0.891D+00
 Coeff:      0.202D-04 0.128D-04-0.974D-04-0.710D-04 0.197D-03 0.609D-03
 Coeff:     -0.370D-03-0.567D-02-0.229D-02 0.132D-01 0.395D-02-0.162D-01
 Coeff:     -0.369D-01 0.256D-01 0.165D+00-0.492D-01-0.284D+00-0.952D-01
 Coeff:      0.390D+00 0.891D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.13D-09 MaxDP=9.25D-07 DE=-3.09D-11 OVMax= 5.65D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58509209     A.U. after   25 cycles
            NFock= 25  Conv=0.71D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739155917110D+03 PE=-9.664550345923D+03 EE= 2.599058101437D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul 15 21:00:12 2021, MaxMem=  4294967296 cpu:      4250.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15668359D+03


 **** Warning!!: The largest beta MO coefficient is  0.15655704D+03

 Leave Link  801 at Thu Jul 15 21:00:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 21:00:16 2021, MaxMem=  4294967296 cpu:        43.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 21:00:16 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 21:05:54 2021, MaxMem=  4294967296 cpu:      4695.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.43D+00 5.46D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-01 1.70D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-03 5.73D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-05 5.37D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-07 4.28D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.45D-09 4.87D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-11 4.73D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-13 3.25D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.43D-15 3.22D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-15 4.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 21:26:53 2021, MaxMem=  4294967296 cpu:     18294.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Jul 15 21:27:09 2021, MaxMem=  4294967296 cpu:       224.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 21:27:09 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 21:31:02 2021, MaxMem=  4294967296 cpu:      3493.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.74415622D-01 5.58881917D+00-4.91293793D+00
 Polarizability= 1.70478064D+02-1.78097770D+00 1.60450945D+02
                -3.96270306D+00-5.48630336D+00 1.34119705D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000038747    0.000072252   -0.000220166
      2        6          -0.000121997    0.000062700   -0.000170278
      3        1          -0.000363919   -0.000079848    0.000003667
      4        1           0.000067747    0.000081983    0.000146085
      5        1           0.000166415   -0.000007455    0.000149741
      6        6          -0.000083756    0.000165909   -0.000101329
      7        8           0.000008140   -0.000056284   -0.000091467
      8        8           0.000223403    0.000132028   -0.000041267
      9        1           0.000834486    0.000066841   -0.000027786
     10        7          -0.000336554   -0.000340521   -0.000620871
     11        1          -0.000711648   -0.000442154    0.000657090
     12        1           0.000112315   -0.000017345    0.000010709
     13        1          -0.000169391   -0.000254066   -0.000082406
     14        1           0.000149938    0.000085468    0.000010408
     15        6           0.000072331   -0.000162657   -0.000108148
     16        1           0.000022306   -0.000003712    0.000040466
     17        1          -0.000054959   -0.000081065   -0.000125035
     18        6          -0.000054678    0.000071472    0.000011862
     19        1          -0.000112587   -0.000052958    0.000186611
     20        8          -0.000124040    0.000185523    0.000171609
     21        6          -0.000194278    0.000079320   -0.000177538
     22        7           0.000254560   -0.000039213   -0.000015925
     23        1           0.000096163    0.000125900   -0.000138750
     24        8           0.000023380   -0.000043190   -0.000065370
     25        1           0.000100412    0.000007720   -0.000053762
     26        1           0.000206355    0.000211420    0.000110367
     27       29           0.000216839    0.000371065    0.000412852
     28       17          -0.000265731   -0.000139134    0.000128631
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000834486 RMS     0.000218735
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 21:31:02 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002794015 RMS     0.000556033
 Search for a local minimum.
 Step number  46 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .55603D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  0  0  1  0  0  0  0  0  0  0  0  0  0  0  0  1
 ITU=  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1  1
 ITU=  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.96767.
 Iteration  1 RMS(Cart)=  0.10789025 RMS(Int)=  0.00309480
 Iteration  2 RMS(Cart)=  0.00830331 RMS(Int)=  0.00001534
 Iteration  3 RMS(Cart)=  0.00003312 RMS(Int)=  0.00000830
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000830
 ITry= 1 IFail=0 DXMaxC= 4.34D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88940   0.00002  -0.00045   0.00000  -0.00045   2.88896
    R2        2.04924  -0.00027  -0.00053   0.00000  -0.00053   2.04870
    R3        2.05009   0.00011  -0.00049   0.00000  -0.00049   2.04959
    R4        2.05072  -0.00010  -0.00002   0.00000  -0.00002   2.05070
    R5        2.85455  -0.00059   0.00175   0.00000   0.00175   2.85629
    R6        2.77830   0.00029   0.00050   0.00000   0.00050   2.77880
    R7        2.05079   0.00082   0.00260   0.00000   0.00260   2.05339
    R8        2.30581  -0.00044  -0.00058   0.00000  -0.00058   2.30524
    R9        2.45848   0.00047   0.00131   0.00000   0.00131   2.45979
   R10        3.81845   0.00015  -0.00804   0.00000  -0.00804   3.81041
   R11        1.81513   0.00022  -0.00028   0.00000  -0.00028   1.81485
   R12        1.91217  -0.00009  -0.00062   0.00000  -0.00062   1.91155
   R13        1.90801  -0.00024  -0.00029   0.00000  -0.00029   1.90772
   R14        2.05663   0.00005   0.00005   0.00000   0.00005   2.05669
   R15        2.88153   0.00007   0.00023   0.00000   0.00023   2.88176
   R16        3.87274   0.00006   0.00128   0.00000   0.00128   3.87403
   R17        2.87738  -0.00028  -0.00133   0.00000  -0.00133   2.87605
   R18        2.77886   0.00028   0.00146   0.00000   0.00147   2.78033
   R19        2.04925  -0.00001  -0.00017   0.00000  -0.00017   2.04907
   R20        2.05193  -0.00009  -0.00039   0.00000  -0.00039   2.05154
   R21        2.05171   0.00005   0.00009   0.00000   0.00009   2.05180
   R22        1.91273  -0.00007  -0.00008   0.00000  -0.00008   1.91265
   R23        3.05264  -0.00011  -0.00305   0.00000  -0.00305   3.04959
   R24        2.28734  -0.00029   0.00042   0.00000   0.00042   2.28776
   R25        4.28758   0.00009  -0.02206   0.00000  -0.02206   4.26552
   R26        2.48048   0.00023  -0.00044   0.00000  -0.00044   2.48005
   R27        1.90912  -0.00004   0.00004   0.00000   0.00004   1.90916
   R28        3.86394   0.00017  -0.00019   0.00000  -0.00019   3.86375
   R29        1.81179   0.00003   0.00014   0.00000   0.00014   1.81193
   R30        4.30086   0.00003   0.00228   0.00000   0.00228   4.30314
    A1        1.93873  -0.00046  -0.00010   0.00000  -0.00010   1.93863
    A2        1.90218   0.00019   0.00286   0.00000   0.00286   1.90504
    A3        1.93242   0.00029   0.00150   0.00000   0.00150   1.93392
    A4        1.88483   0.00005  -0.00215   0.00000  -0.00215   1.88269
    A5        1.90131   0.00002  -0.00357   0.00000  -0.00357   1.89774
    A6        1.90346  -0.00008   0.00139   0.00000   0.00139   1.90485
    A7        1.91314   0.00031   0.00057   0.00000   0.00057   1.91371
    A8        1.93609   0.00071   0.00234   0.00000   0.00234   1.93843
    A9        1.91043  -0.00008   0.00316   0.00000   0.00316   1.91359
   A10        1.85760  -0.00107   0.00745   0.00000   0.00745   1.86505
   A11        1.90960   0.00019  -0.00882   0.00000  -0.00882   1.90078
   A12        1.93622  -0.00007  -0.00485   0.00000  -0.00485   1.93137
   A13        2.11026  -0.00219   0.00661   0.00000   0.00661   2.11687
   A14        2.09515   0.00126  -0.00326   0.00000  -0.00326   2.09190
   A15        2.07720   0.00094  -0.00329   0.00000  -0.00329   2.07391
   A16        2.02975  -0.00245   0.00157   0.00000   0.00157   2.03132
   A17        1.98221   0.00071   0.00580   0.00000   0.00580   1.98801
   A18        1.91922  -0.00019   0.00121   0.00000   0.00121   1.92043
   A19        1.91282   0.00025   0.00241   0.00000   0.00241   1.91523
   A20        1.84005  -0.00005   0.00125   0.00000   0.00125   1.84130
   A21        1.89935   0.00007   0.00100   0.00000   0.00100   1.90035
   A22        2.30642   0.00003  -0.00652   0.00000  -0.00651   2.29990
   A23        1.83266  -0.00010   0.00145   0.00000   0.00145   1.83411
   A24        1.87920   0.00006   0.00086   0.00000   0.00085   1.88005
   A25        1.55801  -0.00006  -0.00758   0.00000  -0.00759   1.55042
   A26        1.99349  -0.00001  -0.00339   0.00000  -0.00339   1.99010
   A27        1.96075  -0.00003  -0.00056   0.00000  -0.00056   1.96019
   A28        1.86581   0.00008   0.01262   0.00000   0.01263   1.87843
   A29        1.89096   0.00002   0.00099   0.00000   0.00099   1.89195
   A30        1.90213  -0.00005   0.00078   0.00000   0.00078   1.90291
   A31        1.95710   0.00015  -0.00014   0.00000  -0.00014   1.95696
   A32        1.94363  -0.00007  -0.00092   0.00000  -0.00092   1.94271
   A33        1.86223  -0.00002   0.00074   0.00000   0.00074   1.86298
   A34        1.89638   0.00007   0.00069   0.00000   0.00069   1.89707
   A35        1.89975  -0.00008  -0.00105   0.00000  -0.00105   1.89870
   A36        1.16135   0.00002   0.00061   0.00000   0.00061   1.16197
   A37        1.95842   0.00052   0.00451   0.00000   0.00451   1.96293
   A38        2.13466  -0.00030   0.00013   0.00000   0.00014   2.13480
   A39        2.06657   0.00054   0.00093   0.00000   0.00093   2.06750
   A40        2.08096  -0.00025  -0.00096   0.00000  -0.00096   2.08000
   A41        1.91067  -0.00012   0.00007   0.00000   0.00007   1.91074
   A42        2.02227   0.00015   0.00060   0.00000   0.00061   2.02288
   A43        1.78833  -0.00001  -0.00179   0.00000  -0.00179   1.78654
   A44        1.96273   0.00009   0.00318   0.00000   0.00317   1.96590
   A45        1.98345   0.00045   0.00157   0.00000   0.00157   1.98503
   A46        1.75809  -0.00115  -0.07819   0.00000  -0.07820   1.67989
   A47        1.61388   0.00028   0.01264   0.00000   0.01257   1.62645
   A48        1.33587  -0.00031   0.00378   0.00000   0.00378   1.33965
   A49        1.81556   0.00009   0.06170   0.00000   0.06169   1.87725
   A50        1.61104   0.00011   0.00491   0.00000   0.00488   1.61592
   A51        3.09396  -0.00146  -0.07441   0.00000  -0.07442   3.01954
   A52        3.21710   0.00002  -0.00793   0.00000  -0.00790   3.20921
    D1       -1.03609  -0.00036  -0.01315   0.00000  -0.01315  -1.04925
    D2       -3.08244   0.00034  -0.02408   0.00000  -0.02408  -3.10652
    D3        1.05845   0.00001  -0.02167   0.00000  -0.02167   1.03677
    D4       -3.11068  -0.00026  -0.01225   0.00000  -0.01225  -3.12293
    D5        1.12616   0.00044  -0.02317   0.00000  -0.02317   1.10299
    D6       -1.01613   0.00011  -0.02077   0.00000  -0.02077  -1.03690
    D7        1.07883  -0.00046  -0.01673   0.00000  -0.01673   1.06210
    D8       -0.96752   0.00025  -0.02765   0.00000  -0.02765  -0.99517
    D9       -3.10982  -0.00008  -0.02525   0.00000  -0.02525  -3.13506
   D10       -1.69111  -0.00045  -0.10563   0.00000  -0.10563  -1.79675
   D11        1.41394  -0.00012  -0.10362   0.00000  -0.10362   1.31032
   D12        0.40385  -0.00006  -0.09814   0.00000  -0.09814   0.30571
   D13       -2.77429   0.00027  -0.09612   0.00000  -0.09612  -2.87041
   D14        2.49703  -0.00066  -0.10444   0.00000  -0.10444   2.39258
   D15       -0.68110  -0.00033  -0.10243   0.00000  -0.10243  -0.78353
   D16       -2.64517  -0.00006   0.06833   0.00000   0.06833  -2.57683
   D17       -0.63017  -0.00009   0.07191   0.00000   0.07191  -0.55825
   D18        1.55798  -0.00017   0.06180   0.00000   0.06180   1.61978
   D19       -2.71020  -0.00020   0.06538   0.00000   0.06538  -2.64483
   D20       -0.51787   0.00028   0.07062   0.00000   0.07062  -0.44725
   D21        1.49713   0.00025   0.07420   0.00000   0.07420   1.57133
   D22       -0.11116   0.00279   0.08284   0.00000   0.08284  -0.02831
   D23        3.06661   0.00245   0.08085   0.00000   0.08085  -3.13573
   D24        0.10667  -0.00071  -0.03204   0.00000  -0.03204   0.07462
   D25       -3.07078  -0.00044  -0.02987   0.00000  -0.02987  -3.10065
   D26        1.52605   0.00187   0.01333   0.00000   0.01333   1.53938
   D27       -2.92845   0.00190   0.07069   0.00000   0.07070  -2.85775
   D28       -1.14363  -0.00005   0.00914   0.00000   0.00914  -1.13448
   D29        0.91414  -0.00002   0.01048   0.00000   0.01048   0.92462
   D30        3.04775  -0.00006   0.00835   0.00000   0.00835   3.05610
   D31        1.20913  -0.00001  -0.00123   0.00000  -0.00123   1.20790
   D32       -3.01629   0.00002   0.00011   0.00000   0.00011  -3.01618
   D33       -0.88269  -0.00003  -0.00202   0.00000  -0.00202  -0.88470
   D34        3.09836   0.00004   0.00871   0.00000   0.00871   3.10708
   D35       -1.12706   0.00007   0.01005   0.00000   0.01006  -1.11700
   D36        1.00655   0.00003   0.00792   0.00000   0.00793   1.01447
   D37        0.93563   0.00005   0.01052   0.00000   0.01052   0.94615
   D38        2.99339   0.00008   0.01186   0.00000   0.01186   3.00525
   D39       -1.15619   0.00003   0.00973   0.00000   0.00973  -1.14645
   D40        0.05026   0.00001  -0.03323   0.00000  -0.03324   0.01703
   D41       -1.95803  -0.00004  -0.02459   0.00000  -0.02459  -1.98262
   D42        2.31552  -0.00002  -0.02007   0.00000  -0.02007   2.29545
   D43        1.73787   0.00004   0.02211   0.00000   0.02211   1.75998
   D44       -1.35537   0.00009   0.01935   0.00000   0.01935  -1.33602
   D45       -2.46604   0.00005   0.02241   0.00000   0.02241  -2.44363
   D46        0.72391   0.00010   0.01966   0.00000   0.01966   0.74356
   D47       -0.77290   0.00002   0.01857   0.00000   0.01857  -0.75433
   D48        2.41704   0.00006   0.01582   0.00000   0.01581   2.43286
   D49       -0.26630   0.00002   0.01997   0.00000   0.01997  -0.24633
   D50        2.92364   0.00006   0.01721   0.00000   0.01721   2.94086
   D51        0.68609   0.00010  -0.02494   0.00000  -0.02494   0.66116
   D52       -1.55564  -0.00004  -0.02993   0.00000  -0.02993  -1.58557
   D53       -1.40492   0.00000  -0.02640   0.00000  -0.02640  -1.43131
   D54        2.63654  -0.00014  -0.03139   0.00000  -0.03139   2.60515
   D55        2.65955   0.00002  -0.02234   0.00000  -0.02234   2.63721
   D56        0.41782  -0.00012  -0.02733   0.00000  -0.02733   0.39049
   D57        0.00438   0.00013  -0.00483   0.00000  -0.00483  -0.00045
   D58        3.09724   0.00011  -0.00200   0.00000  -0.00200   3.09523
   D59       -2.88567  -0.00013  -0.01590   0.00000  -0.01586  -2.90153
   D60        0.18042  -0.00015  -0.00797   0.00000  -0.00797   0.17245
   D61        1.73407  -0.00014  -0.01666   0.00000  -0.01669   1.71738
   D62       -0.05585   0.00011   0.00700   0.00000   0.00700  -0.04885
   D63        3.13257   0.00015   0.00431   0.00000   0.00431   3.13687
   D64       -0.33027   0.00020   0.01946   0.00000   0.01946  -0.31081
   D65       -2.14316   0.00013  -0.04273   0.00000  -0.04273  -2.18589
   D66        1.75778   0.00015   0.01860   0.00000   0.01860   1.77638
   D67       -0.05511   0.00008  -0.04359   0.00000  -0.04359  -0.09870
   D68       -2.54619   0.00016   0.01590   0.00000   0.01590  -2.53029
   D69        1.92411   0.00009  -0.04629   0.00000  -0.04629   1.87781
         Item               Value     Threshold  Converged?
 Maximum Force            0.002794     0.000450     NO 
 RMS     Force            0.000556     0.000300     NO 
 Maximum Displacement     0.434430     0.001800     NO 
 RMS     Displacement     0.108297     0.001200     NO 
 Predicted change in Energy=-1.653103D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 21:31:06 2021, MaxMem=  4294967296 cpu:        56.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.902202    2.087167    1.290948
      2          6           0       -4.008902    1.032486    1.292785
      3          1           0       -1.954174    1.657994    1.594899
      4          1           0       -3.155256    2.869686    1.998041
      5          1           0       -2.786903    2.523179    0.303922
      6          6           0       -3.654815   -0.077406    0.329797
      7          8           0       -4.180573   -0.155215   -0.768214
      8          8           0       -2.745097   -0.950375    0.653326
      9          1           0       -2.404388   -0.845116    1.545044
     10          7           0       -5.284146    1.603760    0.834845
     11          1           0       -4.112597    0.613635    2.290044
     12          1           0       -6.056116    1.148225    1.303651
     13          1           0       -5.339367    2.574789    1.105384
     14          1           0       -6.032912    4.617865   -0.798367
     15          6           0       -6.088772    4.134083   -1.771682
     16          1           0       -7.853181    5.166274   -2.404902
     17          1           0       -6.396371    6.049642   -2.765256
     18          6           0       -6.827514    5.053665   -2.738192
     19          1           0       -7.224549    2.570930   -2.456709
     20          8           0       -4.138352    2.764933   -2.042130
     21          6           0       -4.643387    3.858779   -2.160751
     22          7           0       -6.775036    2.845071   -1.592304
     23          1           0       -7.518016    2.950265   -0.915849
     24          8           0       -3.910528    4.858456   -2.591932
     25          1           0       -6.831390    4.646832   -3.744849
     26          1           0       -4.389095    5.686515   -2.660118
     27         29           0       -5.571800    1.240083   -1.196503
     28         17           0       -6.414512    0.046707   -2.943209
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528771   0.000000
     3  H    1.084128   2.168973   0.000000
     4  H    1.084599   2.145088   1.753089   0.000000
     5  H    1.085182   2.166402   1.763124   1.767991   0.000000
     6  C    2.485079   1.511484   2.739394   3.423150   2.741712
     7  O    3.301917   2.384915   3.718721   4.225337   3.203995
     8  O    3.107717   2.436771   2.883698   4.070548   3.491334
     9  H    2.985074   2.482638   2.543765   3.816905   3.610002
    10  N    2.472927   1.470479   3.416041   2.736378   2.713565
    11  H    2.152799   1.086607   2.496538   2.468103   3.057532
    12  H    3.290736   2.050511   4.143745   3.443921   3.684794
    13  H    2.492385   2.045472   3.541140   2.377844   2.675832
    14  H    4.535528   4.617843   5.578949   4.376863   4.017378
    15  C    4.870708   4.830810   5.878758   4.941157   4.219655
    16  H    6.903072   6.748301   7.943848   6.835987   6.323832
    17  H    6.660571   6.880374   7.617784   6.580725   5.906272
    18  C    6.359414   6.353206   7.352258   6.378647   5.655471
    19  H    5.741223   5.173577   6.710130   6.040960   5.226478
    20  O    3.618956   3.760291   4.384510   4.159379   2.718238
    21  C    4.252594   4.507484   5.116662   4.526410   3.362286
    22  N    4.887372   4.388701   5.899842   5.098430   4.427697
    23  H    5.188509   4.568350   6.239404   5.246992   4.904455
    24  O    4.875810   5.453325   5.621374   5.059002   3.886133
    25  H    6.881109   6.812319   7.825171   7.046488   6.104124
    26  H    5.547710   6.118004   6.345313   5.581696   4.621607
    27  Cu   3.745893   2.946574   4.588441   4.324396   3.413687
    28  Cl   5.867528   4.970147   6.563938   6.558042   5.462263
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219878   0.000000
     8  O    1.301666   2.171093   0.000000
     9  H    1.905197   2.996992   0.960377   0.000000
    10  N    2.395018   2.623292   3.606012   3.846346   0.000000
    11  H    2.128303   3.154155   2.644812   2.366634   2.114350
    12  H    2.866497   3.083705   3.973649   4.167349   1.011547
    13  H    3.236262   3.508004   4.400156   4.528041   1.009524
    14  H    5.382719   5.119996   6.627401   6.964333   3.508969
    15  C    5.298773   4.800651   6.550766   7.026221   3.720745
    16  H    7.252657   6.669711   8.535729   9.023759   5.457785
    17  H    7.391630   6.884634   8.603414   9.058273   5.827833
    18  C    6.768047   6.165998   8.013552   8.526768   5.201003
    19  H    5.246074   4.421388   6.491332   7.135640   3.941436
    20  O    3.733462   3.186206   4.796890   5.376514   3.307289
    21  C    4.761686   4.273816   5.886467   6.393173   3.803851
    22  N    4.687336   4.051182   5.974000   6.524032   3.107195
    23  H    5.063866   4.561176   6.360665   6.827159   3.141367
    24  O    5.741483   5.341888   6.755180   7.205121   4.921654
    25  H    7.000842   6.240740   8.207951   8.817188   5.712080
    26  H    6.534642   6.143988   7.598023   8.017772   5.448374
    27  Cu   2.782121   2.016383   4.026192   4.679384   2.083598
    28  Cl   4.282977   3.124397   5.233912   6.084477   4.239792
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.244109   0.000000
    13  H    2.598944   1.608765   0.000000
    14  H    5.409228   4.056775   2.877400   0.000000
    15  C    5.726818   4.286501   3.357159   1.088351   0.000000
    16  H    7.533990   5.755651   5.035590   2.488993   2.139982
    17  H    7.766714   6.379315   5.307891   2.459825   2.179718
    18  C    7.236560   5.673095   4.809624   2.141082   1.524963
    19  H    6.003908   4.186840   4.030190   2.891373   2.050048
    20  O    4.836991   4.181605   3.374231   2.927399   2.398302
    21  C    5.533739   4.620063   3.577800   2.088799   1.521942
    22  N    5.209656   3.432592   3.067852   2.079395   1.471288
    23  H    5.228238   3.211025   2.995476   2.236119   2.043676
    24  O    6.472483   5.791799   4.574589   2.789135   2.437678
    25  H    7.751029   6.191014   5.481264   3.052894   2.169742
    26  H    7.093283   6.251920   4.976430   2.703750   2.467442
    27  Cu   3.831151   2.548288   2.670983   3.432280   2.995551
    28  Cl   5.745185   4.402000   4.892672   5.063739   4.264413
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741405   0.000000
    18  C    1.084324   1.085627   0.000000
    19  H    2.670893   3.589222   2.529989   0.000000
    20  O    4.438243   4.051033   3.599220   3.119956   0.000000
    21  C    3.474469   2.870237   2.555700   2.899749   1.210632
    22  N    2.685274   3.433436   2.488715   1.012132   2.675981
    23  H    2.690782   3.779488   2.867406   1.613774   3.567210
    24  O    3.959071   2.761952   2.927166   4.029118   2.176471
    25  H    1.763331   1.765424   1.085766   2.474520   3.700439
    26  H    3.512219   2.042565   2.520413   4.217588   2.996735
    27  Cu   4.698926   5.125696   4.300817   2.467965   2.257217
    28  Cl   5.345045   6.005599   5.028144   2.695282   3.658087
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.427894   0.000000
    23  H    3.261697   1.010285   0.000000
    24  O    1.312385   3.641207   4.411849   0.000000
    25  H    2.813850   2.807663   3.369426   3.147290   0.000000
    26  H    1.911714   3.860926   4.507736   0.958831   2.867470
    27  Cu   2.940968   2.044608   2.606002   4.218965   4.436955
    28  Cl   4.275630   3.128220   3.709252   5.435647   4.688023
                   26         27         28
    26  H    0.000000
    27  Cu   4.828221   0.000000
    28  Cl   5.999157   2.277123   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.038587    2.486916   -0.120011
      2          6           0       -2.332613    1.151242   -0.803139
      3          1           0       -2.912302    2.857395    0.404109
      4          1           0       -1.766528    3.219126   -0.872479
      5          1           0       -1.223506    2.385912    0.589258
      6          6           0       -2.738747    0.128841    0.233363
      7          8           0       -1.961859   -0.731759    0.612724
      8          8           0       -3.925426    0.181841    0.765636
      9          1           0       -4.490122    0.862141    0.390622
     10          7           0       -1.134265    0.625629   -1.473960
     11          1           0       -3.145959    1.275281   -1.512926
     12          1           0       -1.399489    0.106996   -2.300946
     13          1           0       -0.566223    1.391162   -1.806264
     14          1           0        2.250501    1.518898   -1.232522
     15          6           0        2.470313    0.696643   -0.554224
     16          1           0        4.301403    0.136067   -1.509416
     17          1           0        4.526293    1.378045   -0.309663
     18          6           0        3.977711    0.467246   -0.528956
     19          1           0        2.207345   -1.328620   -0.732701
     20          8           0        0.824233    0.702250    1.189978
     21          6           0        1.885603    1.121011    0.785303
     22          7           0        1.733420   -0.484896   -1.029241
     23          1           0        1.742058   -0.503674   -2.039314
     24          8           0        2.536168    2.010453    1.498053
     25          1           0        4.249537   -0.289058    0.201115
     26          1           0        3.367836    2.284558    1.107476
     27         29           0       -0.140982   -0.740005   -0.253381
     28         17           0        0.330972   -2.848994    0.464057
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6859396      0.3883101      0.2996136
 Leave Link  202 at Thu Jul 15 21:31:06 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.3000689685 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2155
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.39D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    290.658 Ang**2
 GePol: Cavity volume                                =    304.688 Ang**3
 Leave Link  301 at Thu Jul 15 21:31:06 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.05D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 21:31:07 2021, MaxMem=  4294967296 cpu:        18.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 21:31:07 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000435   -0.000007    0.000301 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999897    0.011923    0.001042   -0.007908 Ang=   1.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.23D-02
 Max alpha theta=  4.797 degrees.
 Max  beta theta=  4.772 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 21:31:33 2021, MaxMem=  4294967296 cpu:       368.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13932075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.94D-15 for   1338    313.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2151.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.26D-10 for   1805   1583.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    681.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.65D-15 for   1384    359.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1996.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.27D-16 for   2108   1068.
 E= -2747.58551699816    
 DIIS: error= 1.68D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58551699816     IErMin= 1 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.23D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   106.722 Goal=   None    Shift=    0.000
 Gap=   233.343 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.24D-02              OVMax= 2.43D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.37D-05    CP:  1.00D+00
 E= -2747.58551743127     Delta-E=       -0.000000433112 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58551743127     IErMin= 2 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 2.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-01 0.966D+00
 Coeff:      0.337D-01 0.966D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.54D-06 MaxDP=1.26D-03 DE=-4.33D-07 OVMax= 1.25D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.59D-06    CP:  1.00D+00  9.82D-01
 E= -2747.58551742899     Delta-E=        0.000000002275 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58551743127     IErMin= 2 ErrMin= 1.07D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-07 BMatP= 4.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-02 0.512D+00 0.489D+00
 Coeff:     -0.168D-02 0.512D+00 0.489D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.77D-06 MaxDP=1.02D-03 DE= 2.27D-09 OVMax= 6.60D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.00D+00  1.04D+00  4.53D-01
 E= -2747.58551752138     Delta-E=       -0.000000092390 Rises=F Damp=F
 DIIS: error= 7.15D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58551752138     IErMin= 4 ErrMin= 7.15D-07
 ErrMax= 7.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 4.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02 0.167D+00 0.176D+00 0.658D+00
 Coeff:     -0.109D-02 0.167D+00 0.176D+00 0.658D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.82D-07 MaxDP=6.48D-05 DE=-9.24D-08 OVMax= 6.54D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.69D-07    CP:  1.00D+00  1.03D+00  4.90D-01  1.02D+00
 E= -2747.58551752192     Delta-E=       -0.000000000532 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551752192     IErMin= 5 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 3.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-03-0.142D-01-0.390D-02 0.303D+00 0.715D+00
 Coeff:     -0.184D-03-0.142D-01-0.390D-02 0.303D+00 0.715D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.30D-04 DE=-5.32D-10 OVMax= 4.11D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  1.00D+00  1.04D+00  4.63D-01  1.09D+00  4.38D-01
 E= -2747.58551752213     Delta-E=       -0.000000000212 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551752213     IErMin= 6 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 7.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-04-0.295D-01-0.243D-01 0.797D-01 0.397D+00 0.577D+00
 Coeff:      0.368D-04-0.295D-01-0.243D-01 0.797D-01 0.397D+00 0.577D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=2.40D-05 DE=-2.12D-10 OVMax= 3.15D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.01D-08    CP:  1.00D+00  1.04D+00  4.75D-01  1.11D+00  6.60D-01
                    CP:  8.78D-01
 E= -2747.58551752216     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58551752216     IErMin= 7 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 1.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-04-0.515D-02-0.473D-02-0.148D-01 0.205D-01 0.103D+00
 Coeff-Com:  0.901D+00
 Coeff:      0.268D-04-0.515D-02-0.473D-02-0.148D-01 0.205D-01 0.103D+00
 Coeff:      0.901D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.30D-05 DE=-3.55D-11 OVMax= 4.16D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.84D-08    CP:  1.00D+00  1.04D+00  4.75D-01  1.11D+00  6.26D-01
                    CP:  1.06D+00  1.58D+00
 E= -2747.58551752219     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551752219     IErMin= 8 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 4.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04 0.188D-01 0.153D-01-0.645D-01-0.272D+00-0.383D+00
 Coeff-Com:  0.422D+00 0.126D+01
 Coeff:     -0.139D-04 0.188D-01 0.153D-01-0.645D-01-0.272D+00-0.383D+00
 Coeff:      0.422D+00 0.126D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=3.97D-05 DE=-2.64D-11 OVMax= 8.09D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.35D-08    CP:  1.00D+00  1.04D+00  4.82D-01  1.09D+00  6.35D-01
                    CP:  1.36D+00  3.00D+00  2.42D+00
 E= -2747.58551752235     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58551752235     IErMin= 9 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-04 0.143D-01 0.121D-01 0.731D-02-0.114D+00-0.277D+00
 Coeff-Com: -0.133D+01 0.514D+00 0.218D+01
 Coeff:     -0.483D-04 0.143D-01 0.121D-01 0.731D-02-0.114D+00-0.277D+00
 Coeff:     -0.133D+01 0.514D+00 0.218D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.61D-07 MaxDP=1.09D-04 DE=-1.60D-10 OVMax= 1.95D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  1.00D+00  1.04D+00  4.93D-01  1.03D+00  5.22D-01
                    CP:  2.18D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58551752260     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 6.99D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551752260     IErMin=10 ErrMin= 6.99D-08
 ErrMax= 6.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 2.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-05-0.724D-02-0.600D-02 0.363D-01 0.126D+00 0.155D+00
 Coeff-Com: -0.515D+00-0.540D+00 0.383D+00 0.137D+01
 Coeff:     -0.293D-05-0.724D-02-0.600D-02 0.363D-01 0.126D+00 0.155D+00
 Coeff:     -0.515D+00-0.540D+00 0.383D+00 0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=7.01D-05 DE=-2.47D-10 OVMax= 1.29D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.95D-08    CP:  1.00D+00  1.05D+00  5.01D-01  9.79D-01  4.41D-01
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2747.58551752256     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 2.04D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2747.58551752260     IErMin=11 ErrMin= 2.04D-08
 ErrMax= 2.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 5.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.884D-05-0.548D-02-0.467D-02 0.106D-01 0.652D-01 0.108D+00
 Coeff-Com:  0.772D-01-0.259D+00-0.317D+00 0.462D+00 0.863D+00
 Coeff:      0.884D-05-0.548D-02-0.467D-02 0.106D-01 0.652D-01 0.108D+00
 Coeff:      0.772D-01-0.259D+00-0.317D+00 0.462D+00 0.863D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.85D-05 DE= 3.18D-11 OVMax= 2.89D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.05D+00  5.02D-01  9.68D-01  4.18D-01
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.35D+00
 E= -2747.58551752261     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 9.38D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58551752261     IErMin=12 ErrMin= 9.38D-09
 ErrMax= 9.38D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.715D-06 0.109D-02 0.921D-03-0.553D-02-0.216D-01-0.188D-01
 Coeff-Com:  0.840D-01 0.102D+00-0.946D-01-0.214D+00 0.594D-01 0.111D+01
 Coeff:      0.715D-06 0.109D-02 0.921D-03-0.553D-02-0.216D-01-0.188D-01
 Coeff:      0.840D-01 0.102D+00-0.946D-01-0.214D+00 0.594D-01 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.47D-08 MaxDP=6.15D-06 DE=-4.27D-11 OVMax= 4.05D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.49D-09    CP:  1.00D+00  1.05D+00  5.02D-01  9.63D-01  4.02D-01
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.49D+00  1.60D+00
 E= -2747.58551752254     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 7.88D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58551752261     IErMin=13 ErrMin= 7.88D-09
 ErrMax= 7.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-14 BMatP= 1.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.137D-02 0.117D-02-0.364D-02-0.196D-01-0.247D-01
 Coeff-Com:  0.948D-02 0.837D-01 0.245D-01-0.151D+00-0.128D+00 0.371D+00
 Coeff-Com:  0.836D+00
 Coeff:     -0.135D-05 0.137D-02 0.117D-02-0.364D-02-0.196D-01-0.247D-01
 Coeff:      0.948D-02 0.837D-01 0.245D-01-0.151D+00-0.128D+00 0.371D+00
 Coeff:      0.836D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.27D-09 MaxDP=1.30D-06 DE= 6.28D-11 OVMax= 1.89D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.73D-09    CP:  1.00D+00  1.05D+00  5.01D-01  9.62D-01  3.97D-01
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.53D+00  1.83D+00  1.15D+00
 E= -2747.58551752254     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 7.15D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58551752261     IErMin=14 ErrMin= 7.15D-09
 ErrMax= 7.15D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-14 BMatP= 7.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-06-0.387D-03-0.326D-03 0.194D-02 0.742D-02 0.687D-02
 Coeff-Com: -0.296D-01-0.337D-01 0.306D-01 0.752D-01-0.188D-01-0.381D+00
 Coeff-Com: -0.115D-01 0.135D+01
 Coeff:     -0.267D-06-0.387D-03-0.326D-03 0.194D-02 0.742D-02 0.687D-02
 Coeff:     -0.296D-01-0.337D-01 0.306D-01 0.752D-01-0.188D-01-0.381D+00
 Coeff:     -0.115D-01 0.135D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.42D-09 MaxDP=8.88D-07 DE= 0.00D+00 OVMax= 3.16D-07

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58551752     A.U. after   14 cycles
            NFock= 14  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739149701890D+03 PE=-9.663637187737D+03 EE= 2.598601899357D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 21:34:19 2021, MaxMem=  4294967296 cpu:      2475.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13530993D+03


 **** Warning!!: The largest beta MO coefficient is  0.13661890D+03

 Leave Link  801 at Thu Jul 15 21:34:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 21:34:21 2021, MaxMem=  4294967296 cpu:        29.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 21:34:21 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 21:39:24 2021, MaxMem=  4294967296 cpu:      4502.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.36D+00 5.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-03 6.27D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-05 5.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-07 4.66D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.42D-09 6.30D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.43D-15 5.81D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.05D-16 2.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 22:00:09 2021, MaxMem=  4294967296 cpu:     18851.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 22:00:24 2021, MaxMem=  4294967296 cpu:       227.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 22:00:24 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 22:04:21 2021, MaxMem=  4294967296 cpu:      3550.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.36781022D-01 5.53933939D+00-4.87659804D+00
 Polarizability= 1.69407724D+02-2.25959418D+00 1.61050244D+02
                -4.41215882D+00-5.08622111D+00 1.34528127D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000005325   -0.000042642    0.000025239
      2        6          -0.000022944   -0.000026765    0.000003604
      3        1           0.000002475   -0.000027662    0.000004732
      4        1          -0.000012369   -0.000009583    0.000002660
      5        1           0.000014373   -0.000010371   -0.000029268
      6        6           0.000002692    0.000005311   -0.000024217
      7        8           0.000009391    0.000010516   -0.000009524
      8        8          -0.000017822   -0.000023013   -0.000010398
      9        1          -0.000021205    0.000063254   -0.000023831
     10        7          -0.000022989    0.000008923   -0.000052584
     11        1           0.000001798   -0.000024996    0.000005435
     12        1          -0.000009458   -0.000027397   -0.000018396
     13        1          -0.000010022    0.000019938    0.000015515
     14        1           0.000008171    0.000007080    0.000044575
     15        6          -0.000000546   -0.000034712    0.000010459
     16        1           0.000006547    0.000004042    0.000001516
     17        1          -0.000014267    0.000013216   -0.000019679
     18        6           0.000013637    0.000025581    0.000025755
     19        1          -0.000002915   -0.000020108   -0.000038004
     20        8          -0.000009421    0.000002909    0.000051159
     21        6          -0.000009361   -0.000006181    0.000011581
     22        7           0.000046394    0.000021785   -0.000006668
     23        1          -0.000013783   -0.000016270   -0.000026470
     24        8           0.000007901    0.000018106    0.000015991
     25        1           0.000005993    0.000035152    0.000011239
     26        1           0.000012159    0.000011584    0.000046358
     27       29           0.000044665    0.000027186    0.000008056
     28       17          -0.000003771   -0.000004884   -0.000024834
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000063254 RMS     0.000022127
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 22:04:21 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000177831 RMS     0.000037313
 Search for a local minimum.
 Step number  47 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37313D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0 -1  0  0  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1  1
 ITU=  1  0  1  0  0  1  0
     Eigenvalues ---    0.00033   0.00074   0.00211   0.00243   0.00292
     Eigenvalues ---    0.00413   0.00654   0.01185   0.01304   0.01527
     Eigenvalues ---    0.01603   0.02281   0.02512   0.03333   0.03815
     Eigenvalues ---    0.03950   0.03976   0.04238   0.04394   0.04497
     Eigenvalues ---    0.04679   0.04793   0.05054   0.05125   0.05165
     Eigenvalues ---    0.05539   0.05631   0.06072   0.06125   0.06548
     Eigenvalues ---    0.06948   0.07480   0.09732   0.10017   0.11150
     Eigenvalues ---    0.11691   0.12469   0.13302   0.13374   0.15115
     Eigenvalues ---    0.15613   0.16077   0.16108   0.17370   0.17459
     Eigenvalues ---    0.17525   0.18112   0.19294   0.20273   0.21791
     Eigenvalues ---    0.23142   0.23866   0.24264   0.27186   0.27730
     Eigenvalues ---    0.30427   0.31747   0.33622   0.34365   0.35874
     Eigenvalues ---    0.35922   0.36025   0.36204   0.36329   0.36447
     Eigenvalues ---    0.36907   0.37033   0.38139   0.44910   0.47493
     Eigenvalues ---    0.47856   0.49079   0.52322   0.55781   0.56484
     Eigenvalues ---    0.86530   0.86626   2.46170
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46
 RFO step:  Lambda=-1.00118127D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.3837836086D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96963    0.03037
 Iteration  1 RMS(Cart)=  0.00996606 RMS(Int)=  0.00003579
 Iteration  2 RMS(Cart)=  0.00004699 RMS(Int)=  0.00000849
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000849
 ITry= 1 IFail=0 DXMaxC= 3.41D-02 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88896  -0.00001   0.00001   0.00004   0.00006   2.88901
    R2        2.04870   0.00002   0.00002   0.00000   0.00001   2.04872
    R3        2.04959   0.00000   0.00002   0.00000   0.00001   2.04961
    R4        2.05070   0.00003   0.00000   0.00006   0.00006   2.05076
    R5        2.85629  -0.00006  -0.00005  -0.00011  -0.00016   2.85613
    R6        2.77880   0.00004  -0.00002   0.00005   0.00004   2.77884
    R7        2.05339   0.00001  -0.00008   0.00011   0.00003   2.05342
    R8        2.30524  -0.00007   0.00002  -0.00001   0.00001   2.30524
    R9        2.45979  -0.00006  -0.00004  -0.00003  -0.00007   2.45973
   R10        3.81041  -0.00005   0.00024  -0.00090  -0.00065   3.80976
   R11        1.81485  -0.00001   0.00001   0.00000   0.00001   1.81486
   R12        1.91155   0.00001   0.00002   0.00002   0.00004   1.91159
   R13        1.90772   0.00004   0.00001   0.00008   0.00009   1.90781
   R14        2.05669   0.00004   0.00000   0.00010   0.00010   2.05678
   R15        2.88176   0.00003  -0.00001  -0.00004  -0.00005   2.88172
   R16        3.87403   0.00002  -0.00004   0.00041   0.00037   3.87440
   R17        2.87605   0.00000   0.00004  -0.00012  -0.00008   2.87597
   R18        2.78033  -0.00003  -0.00004  -0.00035  -0.00040   2.77993
   R19        2.04907   0.00000   0.00001  -0.00002  -0.00002   2.04905
   R20        2.05154   0.00000   0.00001   0.00000   0.00001   2.05155
   R21        2.05180  -0.00001   0.00000  -0.00005  -0.00006   2.05174
   R22        1.91265   0.00002   0.00000   0.00015   0.00016   1.91281
   R23        3.04959   0.00000   0.00009   0.00028   0.00037   3.04996
   R24        2.28776  -0.00001  -0.00001   0.00009   0.00008   2.28784
   R25        4.26552  -0.00005   0.00067   0.00092   0.00159   4.26711
   R26        2.48005   0.00000   0.00001  -0.00014  -0.00012   2.47992
   R27        1.90916   0.00000   0.00000   0.00003   0.00003   1.90919
   R28        3.86375  -0.00003   0.00001  -0.00141  -0.00141   3.86234
   R29        1.81193  -0.00001   0.00000   0.00000   0.00000   1.81193
   R30        4.30314   0.00002  -0.00007   0.00008   0.00001   4.30315
    A1        1.93863  -0.00002   0.00000  -0.00029  -0.00028   1.93835
    A2        1.90504   0.00002  -0.00009   0.00033   0.00024   1.90529
    A3        1.93392  -0.00001  -0.00005   0.00007   0.00003   1.93395
    A4        1.88269   0.00001   0.00007  -0.00009  -0.00002   1.88267
    A5        1.89774   0.00000   0.00011  -0.00021  -0.00011   1.89763
    A6        1.90485   0.00000  -0.00004   0.00018   0.00014   1.90499
    A7        1.91371  -0.00011  -0.00002  -0.00102  -0.00103   1.91268
    A8        1.93843   0.00003  -0.00007   0.00052   0.00045   1.93888
    A9        1.91359   0.00001  -0.00010   0.00025   0.00016   1.91374
   A10        1.86505   0.00004  -0.00023   0.00023   0.00001   1.86506
   A11        1.90078   0.00003   0.00027   0.00004   0.00031   1.90109
   A12        1.93137  -0.00001   0.00015  -0.00006   0.00009   1.93145
   A13        2.11687  -0.00004  -0.00020   0.00028   0.00008   2.11695
   A14        2.09190  -0.00006   0.00010  -0.00034  -0.00024   2.09165
   A15        2.07391   0.00009   0.00010   0.00006   0.00016   2.07407
   A16        2.03132  -0.00018  -0.00005   0.00004  -0.00001   2.03131
   A17        1.98801  -0.00012  -0.00018  -0.00039  -0.00057   1.98745
   A18        1.92043   0.00000  -0.00004  -0.00031  -0.00035   1.92008
   A19        1.91523   0.00000  -0.00007   0.00004  -0.00004   1.91519
   A20        1.84130   0.00000  -0.00004  -0.00019  -0.00023   1.84107
   A21        1.90035   0.00000  -0.00003   0.00005   0.00001   1.90036
   A22        2.29990   0.00000   0.00020   0.00195   0.00214   2.30204
   A23        1.83411  -0.00001  -0.00004   0.00008   0.00004   1.83415
   A24        1.88005   0.00000  -0.00003  -0.00013  -0.00015   1.87990
   A25        1.55042   0.00000   0.00023   0.00241   0.00265   1.55308
   A26        1.99010   0.00001   0.00010   0.00047   0.00058   1.99068
   A27        1.96019  -0.00001   0.00002   0.00042   0.00043   1.96062
   A28        1.87843   0.00000  -0.00038  -0.00441  -0.00480   1.87363
   A29        1.89195   0.00000  -0.00003  -0.00093  -0.00097   1.89099
   A30        1.90291  -0.00001  -0.00002   0.00001  -0.00002   1.90289
   A31        1.95696   0.00005   0.00000   0.00022   0.00023   1.95719
   A32        1.94271   0.00001   0.00003   0.00000   0.00003   1.94274
   A33        1.86298  -0.00001  -0.00002   0.00006   0.00003   1.86301
   A34        1.89707   0.00000  -0.00002  -0.00007  -0.00009   1.89697
   A35        1.89870  -0.00003   0.00003  -0.00022  -0.00019   1.89851
   A36        1.16197  -0.00001  -0.00002  -0.00013  -0.00015   1.16182
   A37        1.96293  -0.00001  -0.00014  -0.00048  -0.00062   1.96231
   A38        2.13480   0.00001   0.00000  -0.00056  -0.00057   2.13423
   A39        2.06750   0.00000  -0.00003   0.00045   0.00043   2.06793
   A40        2.08000  -0.00001   0.00003   0.00009   0.00013   2.08013
   A41        1.91074   0.00000   0.00000   0.00024   0.00024   1.91098
   A42        2.02288  -0.00001  -0.00002  -0.00057  -0.00061   2.02228
   A43        1.78654   0.00000   0.00005   0.00065   0.00072   1.78726
   A44        1.96590  -0.00001  -0.00010  -0.00078  -0.00087   1.96503
   A45        1.98503   0.00000  -0.00005   0.00000  -0.00005   1.98498
   A46        1.67989   0.00000   0.00237  -0.00152   0.00085   1.68074
   A47        1.62645   0.00000  -0.00038   0.00017  -0.00028   1.62616
   A48        1.33965   0.00001  -0.00011  -0.00098  -0.00110   1.33855
   A49        1.87725   0.00005  -0.00187   0.00978   0.00789   1.88515
   A50        1.61592   0.00000  -0.00015   0.00027   0.00010   1.61602
   A51        3.01954   0.00002   0.00226  -0.00249  -0.00025   3.01929
   A52        3.20921   0.00000   0.00024  -0.00137  -0.00109   3.20811
    D1       -1.04925   0.00001   0.00040  -0.00462  -0.00422  -1.05347
    D2       -3.10652   0.00001   0.00073  -0.00459  -0.00386  -3.11037
    D3        1.03677  -0.00001   0.00066  -0.00503  -0.00438   1.03240
    D4       -3.12293   0.00000   0.00037  -0.00455  -0.00417  -3.12710
    D5        1.10299   0.00000   0.00070  -0.00452  -0.00381   1.09918
    D6       -1.03690  -0.00002   0.00063  -0.00496  -0.00433  -1.04124
    D7        1.06210  -0.00001   0.00051  -0.00503  -0.00452   1.05758
    D8       -0.99517  -0.00001   0.00084  -0.00500  -0.00416  -0.99933
    D9       -3.13506  -0.00003   0.00077  -0.00545  -0.00468  -3.13974
   D10       -1.79675  -0.00001   0.00321  -0.00230   0.00091  -1.79584
   D11        1.31032  -0.00006   0.00315  -0.00267   0.00048   1.31081
   D12        0.30571  -0.00001   0.00298  -0.00210   0.00088   0.30659
   D13       -2.87041  -0.00005   0.00292  -0.00247   0.00045  -2.86996
   D14        2.39258   0.00002   0.00317  -0.00202   0.00115   2.39374
   D15       -0.78353  -0.00002   0.00311  -0.00239   0.00072  -0.78281
   D16       -2.57683  -0.00005  -0.00208  -0.00118  -0.00325  -2.58009
   D17       -0.55825  -0.00005  -0.00218  -0.00157  -0.00375  -0.56201
   D18        1.61978   0.00004  -0.00188  -0.00039  -0.00226   1.61752
   D19       -2.64483   0.00004  -0.00199  -0.00078  -0.00276  -2.64759
   D20       -0.44725  -0.00001  -0.00214  -0.00054  -0.00268  -0.44994
   D21        1.57133  -0.00001  -0.00225  -0.00093  -0.00319   1.56814
   D22       -0.02831  -0.00015  -0.00252   0.00207  -0.00045  -0.02876
   D23       -3.13573  -0.00011  -0.00246   0.00244  -0.00001  -3.13574
   D24        0.07462  -0.00001   0.00097  -0.00210  -0.00113   0.07349
   D25       -3.10065  -0.00005   0.00091  -0.00246  -0.00155  -3.10219
   D26        1.53938  -0.00015  -0.00040  -0.00537  -0.00578   1.53360
   D27       -2.85775  -0.00011  -0.00215   0.00438   0.00224  -2.85551
   D28       -1.13448   0.00000  -0.00028   0.00068   0.00040  -1.13408
   D29        0.92462   0.00000  -0.00032   0.00088   0.00057   0.92519
   D30        3.05610   0.00001  -0.00025   0.00076   0.00051   3.05661
   D31        1.20790   0.00000   0.00004   0.00394   0.00398   1.21187
   D32       -3.01618   0.00000   0.00000   0.00415   0.00414  -3.01204
   D33       -0.88470   0.00000   0.00006   0.00403   0.00408  -0.88062
   D34        3.10708   0.00000  -0.00026   0.00026  -0.00001   3.10707
   D35       -1.11700   0.00000  -0.00031   0.00046   0.00016  -1.11684
   D36        1.01447   0.00000  -0.00024   0.00034   0.00010   1.01457
   D37        0.94615   0.00000  -0.00032   0.00080   0.00048   0.94663
   D38        3.00525   0.00000  -0.00036   0.00101   0.00065   3.00591
   D39       -1.14645   0.00000  -0.00030   0.00089   0.00059  -1.14586
   D40        0.01703   0.00001   0.00101   0.00998   0.01099   0.02802
   D41       -1.98262   0.00001   0.00075   0.00681   0.00755  -1.97507
   D42        2.29545   0.00000   0.00061   0.00604   0.00665   2.30209
   D43        1.75998   0.00000  -0.00067  -0.00214  -0.00281   1.75717
   D44       -1.33602   0.00001  -0.00059  -0.00182  -0.00241  -1.33843
   D45       -2.44363   0.00000  -0.00068  -0.00177  -0.00244  -2.44607
   D46        0.74356   0.00001  -0.00060  -0.00145  -0.00205   0.74152
   D47       -0.75433   0.00000  -0.00056  -0.00095  -0.00150  -0.75583
   D48        2.43286   0.00001  -0.00048  -0.00063  -0.00110   2.43175
   D49       -0.24633   0.00000  -0.00061  -0.00160  -0.00221  -0.24854
   D50        2.94086   0.00001  -0.00052  -0.00129  -0.00181   2.93904
   D51        0.66116   0.00000   0.00076   0.00771   0.00847   0.66962
   D52       -1.58557   0.00001   0.00091   0.00906   0.00997  -1.57560
   D53       -1.43131   0.00000   0.00080   0.00749   0.00829  -1.42302
   D54        2.60515   0.00001   0.00095   0.00884   0.00980   2.61494
   D55        2.63721  -0.00001   0.00068   0.00728   0.00796   2.64518
   D56        0.39049   0.00001   0.00083   0.00863   0.00947   0.39996
   D57       -0.00045  -0.00001   0.00015  -0.00509  -0.00494  -0.00539
   D58        3.09523  -0.00002   0.00006  -0.00540  -0.00533   3.08990
   D59       -2.90153   0.00001   0.00048   0.00611   0.00662  -2.89491
   D60        0.17245   0.00001   0.00024   0.00748   0.00772   0.18017
   D61        1.71738   0.00000   0.00051   0.00507   0.00553   1.72291
   D62       -0.04885   0.00002  -0.00021   0.00078   0.00057  -0.04828
   D63        3.13687   0.00002  -0.00013   0.00110   0.00097   3.13785
   D64       -0.31081  -0.00001  -0.00059  -0.00855  -0.00914  -0.31995
   D65       -2.18589  -0.00006   0.00130  -0.01856  -0.01726  -2.20315
   D66        1.77638   0.00002  -0.00056  -0.00782  -0.00839   1.76799
   D67       -0.09870  -0.00003   0.00132  -0.01783  -0.01651  -0.11522
   D68       -2.53029   0.00000  -0.00048  -0.00766  -0.00814  -2.53843
   D69        1.87781  -0.00005   0.00141  -0.01767  -0.01626   1.86155
         Item               Value     Threshold  Converged?
 Maximum Force            0.000178     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.034133     0.001800     NO 
 RMS     Displacement     0.009965     0.001200     NO 
 Predicted change in Energy=-3.022156D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 22:04:24 2021, MaxMem=  4294967296 cpu:        51.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.900698    2.090843    1.280094
      2          6           0       -4.009347    1.038214    1.290092
      3          1           0       -1.953891    1.662367    1.588825
      4          1           0       -3.152790    2.880133    1.979979
      5          1           0       -2.783373    2.517737    0.289292
      6          6           0       -3.657811   -0.077062    0.332539
      7          8           0       -4.184440   -0.159633   -0.764710
      8          8           0       -2.748948   -0.949440    0.659905
      9          1           0       -2.406931   -0.838832    1.550478
     10          7           0       -5.284606    1.608487    0.830885
     11          1           0       -4.111937    0.625082    2.289866
     12          1           0       -6.056316    1.154597    1.301758
     13          1           0       -5.339483    2.580343    1.098682
     14          1           0       -6.035973    4.604450   -0.791299
     15          6           0       -6.089104    4.128927   -1.768884
     16          1           0       -7.851381    5.167055   -2.398178
     17          1           0       -6.393335    6.052789   -2.747653
     18          6           0       -6.824893    5.056780   -2.729685
     19          1           0       -7.215637    2.566967   -2.472233
     20          8           0       -4.138733    2.760848   -2.041789
     21          6           0       -4.642757    3.855710   -2.155680
     22          7           0       -6.775468    2.838518   -1.602121
     23          1           0       -7.525399    2.939618   -0.932726
     24          8           0       -3.908116    4.857462   -2.578738
     25          1           0       -6.826380    4.658279   -3.739643
     26          1           0       -4.385902    5.686301   -2.642783
     27         29           0       -5.574018    1.235014   -1.198806
     28         17           0       -6.422282    0.031354   -2.935751
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528801   0.000000
     3  H    1.084135   2.168804   0.000000
     4  H    1.084605   2.145297   1.753087   0.000000
     5  H    1.085215   2.166473   1.763089   1.768112   0.000000
     6  C    2.484128   1.511399   2.739929   3.422588   2.738521
     7  O    3.300584   2.384891   3.719429   4.223481   3.200347
     8  O    3.106602   2.436495   2.883841   4.070787   3.487098
     9  H    2.983271   2.481701   2.542186   3.817260   3.605392
    10  N    2.473353   1.470499   3.416290   2.735350   2.715921
    11  H    2.152950   1.086623   2.494911   2.470071   3.057699
    12  H    3.291648   2.050307   4.143685   3.444984   3.687193
    13  H    2.494031   2.045498   3.541914   2.376591   2.681926
    14  H    4.520933   4.599722   5.566348   4.354996   4.012662
    15  C    4.859627   4.820293   5.870103   4.922945   4.214247
    16  H    6.892172   6.738835   7.934697   6.817260   6.318709
    17  H    6.642159   6.865330   7.601941   6.551136   5.895036
    18  C    6.346213   6.343089   7.341541   6.356340   5.647552
    19  H    5.738061   5.174212   6.707940   6.035477   5.222395
    20  O    3.607845   3.753085   4.377391   4.142575   2.707405
    21  C    4.237225   4.495870   5.105103   4.502825   3.350429
    22  N    4.886719   4.388327   5.900260   5.094797   4.429127
    23  H    5.196619   4.573716   6.247503   5.254246   4.915092
    24  O    4.853829   5.437348   5.603232   5.026156   3.868456
    25  H    6.870260   6.807260   7.817238   7.026460   6.095912
    26  H    5.524682   6.100329   6.325601   5.546627   4.604884
    27  Cu   3.744867   2.946445   4.588991   4.321277   3.412846
    28  Cl   5.866549   4.969283   6.564945   6.555114   5.461196
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219882   0.000000
     8  O    1.301631   2.171166   0.000000
     9  H    1.904828   2.996822   0.960380   0.000000
    10  N    2.394971   2.623459   3.605799   3.845542   0.000000
    11  H    2.128465   3.154595   2.644547   2.365752   2.114442
    12  H    2.865169   3.082436   3.972106   4.165769   1.011569
    13  H    3.236788   3.509105   4.400314   4.527111   1.009570
    14  H    5.369844   5.111298   6.614848   6.948610   3.488815
    15  C    5.293156   4.798734   6.545644   7.018203   3.709263
    16  H    7.248697   6.669954   8.532187   9.016906   5.447806
    17  H    7.385510   6.885163   8.597920   9.047640   5.812662
    18  C    6.764907   6.167989   8.011075   8.520354   5.190460
    19  H    5.245547   4.420197   6.490510   7.134797   3.944382
    20  O    3.731281   3.187825   4.795507   5.372264   3.300488
    21  C    4.756896   4.274089   5.882474   6.385394   3.792303
    22  N    4.686502   4.050134   5.973127   6.522721   3.107276
    23  H    5.065520   4.560218   6.362054   6.829473   3.146965
    24  O    5.734781   5.342124   6.749266   7.193868   4.906740
    25  H    7.003282   6.248388   8.211455   8.816753   5.706841
    26  H    6.526792   6.143508   7.590812   8.004819   5.431630
    27  Cu   2.781800   2.016037   4.025874   4.678658   2.083960
    28  Cl   4.282029   3.123753   5.232980   6.083298   4.239010
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.244405   0.000000
    13  H    2.597852   1.608677   0.000000
    14  H    5.388030   4.035193   2.855544   0.000000
    15  C    5.714855   4.275108   3.344095   1.088401   0.000000
    16  H    7.522681   5.745573   5.022822   2.488834   2.139940
    17  H    7.748638   6.364243   5.287984   2.460227   2.179861
    18  C    7.224678   5.663062   4.795370   2.141107   1.524939
    19  H    6.006784   4.193068   4.033803   2.892833   2.050242
    20  O    4.829643   4.175700   3.367037   2.926109   2.397929
    21  C    5.521016   4.609560   3.564107   2.088827   1.521899
    22  N    5.209727   3.432969   3.069697   2.079135   1.471075
    23  H    5.233918   3.215186   3.005649   2.238316   2.043663
    24  O    6.454292   5.777908   4.556039   2.790471   2.437896
    25  H    7.745312   6.187448   5.471569   3.052929   2.169720
    26  H    7.072625   6.235866   4.955285   2.705759   2.467795
    27  Cu   3.831518   2.547921   2.672708   3.425283   2.994166
    28  Cl   5.744326   4.399101   4.893511   5.065680   4.273487
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741423   0.000000
    18  C    1.084313   1.085633   0.000000
    19  H    2.677706   3.592073   2.533403   0.000000
    20  O    4.438536   4.051956   3.599995   3.112910   0.000000
    21  C    3.474723   2.870908   2.556123   2.894957   1.210675
    22  N    2.685774   3.433629   2.488882   1.012217   2.674268
    23  H    2.686130   3.777217   2.863939   1.613971   3.568121
    24  O    3.959519   2.762907   2.927473   4.024600   2.176531
    25  H    1.763239   1.765286   1.085736   2.476173   3.702215
    26  H    3.512690   2.043306   2.520422   4.215060   2.996758
    27  Cu   4.699556   5.126516   4.302810   2.467920   2.258060
    28  Cl   5.357867   6.024442   5.045738   2.696961   3.669319
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426842   0.000000
    23  H    3.262586   1.010301   0.000000
    24  O    1.312319   3.640278   4.412734   0.000000
    25  H    2.814474   2.807690   3.364700   3.147005   0.000000
    26  H    1.911624   3.860424   4.508327   0.958830   2.866333
    27  Cu   2.941242   2.043861   2.604681   4.219191   4.443310
    28  Cl   4.289629   3.127855   3.699591   5.453421   4.713594
                   26         27         28
    26  H    0.000000
    27  Cu   4.828110   0.000000
    28  Cl   6.017566   2.277131   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.93D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.022303    2.492165   -0.118097
      2          6           0       -2.321130    1.159750   -0.805559
      3          1           0       -2.897268    2.868016    0.400094
      4          1           0       -1.739327    3.223729   -0.867168
      5          1           0       -1.213423    2.383987    0.597236
      6          6           0       -2.736492    0.138226    0.228023
      7          8           0       -1.965492   -0.726714    0.609531
      8          8           0       -3.924889    0.197053    0.755749
      9          1           0       -4.483678    0.881663    0.379724
     10          7           0       -1.123423    0.628402   -1.473043
     11          1           0       -3.131268    1.289766   -1.517965
     12          1           0       -1.389189    0.110691   -2.300458
     13          1           0       -0.551272    1.391259   -1.804592
     14          1           0        2.245155    1.505467   -1.237948
     15          6           0        2.469543    0.689475   -0.553533
     16          1           0        4.301371    0.129381   -1.507497
     17          1           0        4.523237    1.381088   -0.317304
     18          6           0        3.977900    0.466549   -0.529019
     19          1           0        2.209102   -1.338254   -0.708390
     20          8           0        0.824016    0.702688    1.190636
     21          6           0        1.884435    1.121443    0.783340
     22          7           0        1.736333   -0.498379   -1.017717
     23          1           0        1.749755   -0.529558   -2.027447
     24          8           0        2.532681    2.017254    1.490079
     25          1           0        4.254066   -0.283178    0.206145
     26          1           0        3.363295    2.291368    1.097272
     27         29           0       -0.141761   -0.743618   -0.249609
     28         17           0        0.313994   -2.857563    0.463729
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6840189      0.3895262      0.2995105
 Leave Link  202 at Thu Jul 15 22:04:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.4861627953 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.96D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.50%
 GePol: Cavity surface area                          =    290.521 Ang**2
 GePol: Cavity volume                                =    304.571 Ang**3
 Leave Link  301 at Thu Jul 15 22:04:25 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.77D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 22:04:26 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 22:04:26 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000748    0.000667    0.001440 Ang=   0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04987935809    
 Leave Link  401 at Thu Jul 15 22:04:46 2021, MaxMem=  4294967296 cpu:       284.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2153.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.50D-15 for   2106   1066.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2153.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.92D-12 for    832    810.
 E= -2747.58529882360    
 DIIS: error= 1.75D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58529882360     IErMin= 1 ErrMin= 1.75D-03
 ErrMax= 1.75D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 3.65D-03
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.471 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.72D-04 MaxDP=9.64D-02              OVMax= 2.40D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.57D-04    CP:  9.92D-01
 E= -2747.58550713787     Delta-E=       -0.000208314269 Rises=F Damp=F
 DIIS: error= 6.38D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58550713787     IErMin= 2 ErrMin= 6.38D-05
 ErrMax= 6.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 3.65D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-01 0.102D+01
 Coeff:     -0.163D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.42D-05 MaxDP=7.36D-03 DE=-2.08D-04 OVMax= 5.61D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.96D-05    CP:  9.92D-01  1.06D+00
 E= -2747.58551500290     Delta-E=       -0.000007865029 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58551500290     IErMin= 3 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 1.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-02 0.107D+00 0.897D+00
 Coeff:     -0.487D-02 0.107D+00 0.897D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.20D-05 MaxDP=3.79D-03 DE=-7.87D-06 OVMax= 3.34D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.53D-05    CP:  9.91D-01  1.09D+00  8.95D-01
 E= -2747.58551560404     Delta-E=       -0.000000601139 Rises=F Damp=F
 DIIS: error= 2.43D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58551560404     IErMin= 4 ErrMin= 2.43D-05
 ErrMax= 2.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.571D-04-0.122D+00 0.532D+00 0.589D+00
 Coeff:      0.571D-04-0.122D+00 0.532D+00 0.589D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.54D-05 MaxDP=2.98D-03 DE=-6.01D-07 OVMax= 1.98D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.47D-06    CP:  9.92D-01  1.07D+00  1.18D+00  3.36D-01
 E= -2747.58551608686     Delta-E=       -0.000000482821 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551608686     IErMin= 5 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.705D-01 0.233D+00 0.311D+00 0.527D+00
 Coeff:      0.288D-03-0.705D-01 0.233D+00 0.311D+00 0.527D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.19D-03 DE=-4.83D-07 OVMax= 1.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.92D-01  1.08D+00  1.12D+00  5.72D-01  6.32D-01
 E= -2747.58551619883     Delta-E=       -0.000000111972 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551619883     IErMin= 6 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 2.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.450D-04 0.572D-01-0.250D+00-0.275D+00-0.594D-01 0.153D+01
 Coeff:     -0.450D-04 0.572D-01-0.250D+00-0.275D+00-0.594D-01 0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=3.97D-04 DE=-1.12D-07 OVMax= 4.28D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  9.92D-01  1.08D+00  1.15D+00  5.29D-01  1.03D+00
                    CP:  1.77D+00
 E= -2747.58551644455     Delta-E=       -0.000000245715 Rises=F Damp=F
 DIIS: error= 8.45D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58551644455     IErMin= 7 ErrMin= 8.45D-06
 ErrMax= 8.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 9.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03 0.349D-01-0.929D-01-0.145D+00-0.363D+00-0.441D+00
 Coeff-Com:  0.201D+01
 Coeff:     -0.193D-03 0.349D-01-0.929D-01-0.145D+00-0.363D+00-0.441D+00
 Coeff:      0.201D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.72D-06 MaxDP=9.01D-04 DE=-2.46D-07 OVMax= 7.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  9.92D-01  1.09D+00  1.13D+00  5.14D-01  1.53D+00
                    CP:  3.00D+00  2.56D+00
 E= -2747.58551674177     Delta-E=       -0.000000297219 Rises=F Damp=F
 DIIS: error= 5.46D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551674177     IErMin= 8 ErrMin= 5.46D-06
 ErrMax= 5.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 5.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-04-0.321D-01 0.164D+00 0.162D+00-0.107D+00-0.142D+01
 Coeff-Com:  0.795D+00 0.144D+01
 Coeff:     -0.468D-04-0.321D-01 0.164D+00 0.162D+00-0.107D+00-0.142D+01
 Coeff:      0.795D+00 0.144D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.65D-06 MaxDP=1.01D-03 DE=-2.97D-07 OVMax= 7.92D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.80D-06    CP:  9.91D-01  1.09D+00  1.12D+00  4.78D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00
 E= -2747.58551692918     Delta-E=       -0.000000187409 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58551692918     IErMin= 9 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.707D-04-0.371D-01 0.145D+00 0.168D+00 0.115D+00-0.645D+00
 Coeff-Com: -0.505D+00 0.862D+00 0.897D+00
 Coeff:      0.707D-04-0.371D-01 0.145D+00 0.168D+00 0.115D+00-0.645D+00
 Coeff:     -0.505D+00 0.862D+00 0.897D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.51D-06 MaxDP=4.93D-04 DE=-1.87D-07 OVMax= 4.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.68D-07    CP:  9.91D-01  1.10D+00  1.12D+00  4.46D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00  1.63D+00
 E= -2747.58551696934     Delta-E=       -0.000000040163 Rises=F Damp=F
 DIIS: error= 9.67D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551696934     IErMin=10 ErrMin= 9.67D-07
 ErrMax= 9.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-04-0.667D-02 0.187D-01 0.254D-01 0.573D-01 0.306D-01
 Coeff-Com: -0.295D+00 0.308D-01 0.290D+00 0.849D+00
 Coeff:      0.317D-04-0.667D-02 0.187D-01 0.254D-01 0.573D-01 0.306D-01
 Coeff:     -0.295D+00 0.308D-01 0.290D+00 0.849D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.57D-04 DE=-4.02D-08 OVMax= 9.54D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  9.91D-01  1.10D+00  1.12D+00  4.41D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.16D+00
 E= -2747.58551697199     Delta-E=       -0.000000002651 Rises=F Damp=F
 DIIS: error= 6.21D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551697199     IErMin=11 ErrMin= 6.21D-07
 ErrMax= 6.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-05 0.517D-02-0.223D-01-0.249D-01-0.555D-02 0.132D+00
 Coeff-Com:  0.146D-01-0.159D+00-0.946D-01 0.256D+00 0.899D+00
 Coeff:     -0.382D-05 0.517D-02-0.223D-01-0.249D-01-0.555D-02 0.132D+00
 Coeff:      0.146D-01-0.159D+00-0.946D-01 0.256D+00 0.899D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=4.01D-05 DE=-2.65D-09 OVMax= 2.89D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  9.91D-01  1.10D+00  1.12D+00  4.44D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00  1.23D+00
                    CP:  1.41D+00
 E= -2747.58551697270     Delta-E=       -0.000000000714 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58551697270     IErMin=12 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 5.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-05 0.241D-02-0.812D-02-0.102D-01-0.122D-01 0.173D-01
 Coeff-Com:  0.657D-01-0.368D-01-0.816D-01-0.125D+00 0.188D+00 0.100D+01
 Coeff:     -0.731D-05 0.241D-02-0.812D-02-0.102D-01-0.122D-01 0.173D-01
 Coeff:      0.657D-01-0.368D-01-0.816D-01-0.125D+00 0.188D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=3.05D-05 DE=-7.14D-10 OVMax= 1.28D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  9.91D-01  1.10D+00  1.12D+00  4.47D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.79D+00  1.24D+00
                    CP:  1.57D+00  1.54D+00
 E= -2747.58551697323     Delta-E=       -0.000000000530 Rises=F Damp=F
 DIIS: error= 4.49D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58551697323     IErMin=13 ErrMin= 4.49D-07
 ErrMax= 4.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 2.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-05-0.611D-02 0.265D-01 0.292D-01 0.818D-02-0.162D+00
 Coeff-Com: -0.127D-01 0.194D+00 0.106D+00-0.327D+00-0.107D+01 0.752D-01
 Coeff-Com:  0.214D+01
 Coeff:      0.435D-05-0.611D-02 0.265D-01 0.292D-01 0.818D-02-0.162D+00
 Coeff:     -0.127D-01 0.194D+00 0.106D+00-0.327D+00-0.107D+01 0.752D-01
 Coeff:      0.214D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.05D-07 MaxDP=8.05D-05 DE=-5.30D-10 OVMax= 2.93D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  9.91D-01  1.10D+00  1.12D+00  4.56D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.21D+00
                    CP:  1.79D+00  2.78D+00  3.00D+00
 E= -2747.58551697437     Delta-E=       -0.000000001131 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58551697437     IErMin=14 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-05-0.322D-02 0.119D-01 0.142D-01 0.120D-01-0.472D-01
 Coeff-Com: -0.601D-01 0.740D-01 0.924D-01 0.305D-01-0.400D+00-0.793D+00
 Coeff-Com:  0.481D+00 0.159D+01
 Coeff:      0.677D-05-0.322D-02 0.119D-01 0.142D-01 0.120D-01-0.472D-01
 Coeff:     -0.601D-01 0.740D-01 0.924D-01 0.305D-01-0.400D+00-0.793D+00
 Coeff:      0.481D+00 0.159D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.19D-04 DE=-1.13D-09 OVMax= 3.11D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  9.91D-01  1.10D+00  1.11D+00  4.69D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.06D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58551697495     Delta-E=       -0.000000000583 Rises=F Damp=F
 DIIS: error= 9.18D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58551697495     IErMin=15 ErrMin= 9.18D-08
 ErrMax= 9.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 8.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05 0.731D-03-0.391D-02-0.385D-02 0.225D-02 0.342D-01
 Coeff-Com: -0.203D-01-0.324D-01 0.121D-02 0.112D+00 0.178D+00-0.304D+00
 Coeff-Com: -0.473D+00 0.572D+00 0.938D+00
 Coeff:      0.110D-05 0.731D-03-0.391D-02-0.385D-02 0.225D-02 0.342D-01
 Coeff:     -0.203D-01-0.324D-01 0.121D-02 0.112D+00 0.178D+00-0.304D+00
 Coeff:     -0.473D+00 0.572D+00 0.938D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=3.85D-05 DE=-5.83D-10 OVMax= 1.05D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  9.91D-01  1.10D+00  1.11D+00  4.74D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.01D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -2747.58551697507     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58551697507     IErMin=16 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 1.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.118D-02-0.506D-02-0.549D-02-0.157D-02 0.303D-01
 Coeff-Com:  0.284D-02-0.353D-01-0.219D-01 0.549D-01 0.193D+00 0.249D-01
 Coeff-Com: -0.374D+00-0.661D-01 0.492D+00 0.711D+00
 Coeff:     -0.109D-05 0.118D-02-0.506D-02-0.549D-02-0.157D-02 0.303D-01
 Coeff:      0.284D-02-0.353D-01-0.219D-01 0.549D-01 0.193D+00 0.249D-01
 Coeff:     -0.374D+00-0.661D-01 0.492D+00 0.711D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.40D-08 MaxDP=1.14D-05 DE=-1.22D-10 OVMax= 2.91D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  9.91D-01  1.10D+00  1.11D+00  4.75D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  9.87D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.34D+00
 E= -2747.58551697504     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58551697507     IErMin=17 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-13 BMatP= 6.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-06 0.146D-03-0.524D-03-0.561D-03-0.702D-03 0.140D-02
 Coeff-Com:  0.359D-02-0.265D-02-0.499D-02-0.387D-02 0.144D-01 0.476D-01
 Coeff-Com: -0.112D-01-0.922D-01-0.330D-01 0.149D+00 0.934D+00
 Coeff:     -0.385D-06 0.146D-03-0.524D-03-0.561D-03-0.702D-03 0.140D-02
 Coeff:      0.359D-02-0.265D-02-0.499D-02-0.387D-02 0.144D-01 0.476D-01
 Coeff:     -0.112D-01-0.922D-01-0.330D-01 0.149D+00 0.934D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=7.58D-06 DE= 3.09D-11 OVMax= 5.90D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  9.91D-01  1.10D+00  1.11D+00  4.76D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  9.74D-01
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.46D+00  1.26D+00
 E= -2747.58551697497     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58551697507     IErMin=18 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-13 BMatP= 8.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-06-0.340D-03 0.148D-02 0.163D-02 0.282D-03-0.954D-02
 Coeff-Com:  0.344D-03 0.107D-01 0.547D-02-0.191D-01-0.581D-01 0.730D-02
 Coeff-Com:  0.117D+00-0.744D-02-0.170D+00-0.182D+00 0.288D+00 0.101D+01
 Coeff:      0.234D-06-0.340D-03 0.148D-02 0.163D-02 0.282D-03-0.954D-02
 Coeff:      0.344D-03 0.107D-01 0.547D-02-0.191D-01-0.581D-01 0.730D-02
 Coeff:      0.117D+00-0.744D-02-0.170D+00-0.182D+00 0.288D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=4.97D-06 DE= 7.19D-11 OVMax= 5.01D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.75D-09    CP:  9.91D-01  1.10D+00  1.11D+00  4.76D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  9.67D-01
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.54D+00  1.46D+00  1.63D+00
 E= -2747.58551697500     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58551697507     IErMin=19 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 4.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-06-0.369D-04 0.125D-03 0.125D-03 0.292D-03-0.174D-03
 Coeff-Com: -0.117D-02 0.376D-03 0.149D-02 0.198D-02-0.226D-02-0.161D-01
 Coeff-Com: -0.174D-02 0.310D-01 0.212D-01-0.432D-01-0.345D+00-0.208D-01
 Coeff-Com:  0.137D+01
 Coeff:      0.121D-06-0.369D-04 0.125D-03 0.125D-03 0.292D-03-0.174D-03
 Coeff:     -0.117D-02 0.376D-03 0.149D-02 0.198D-02-0.226D-02-0.161D-01
 Coeff:     -0.174D-02 0.310D-01 0.212D-01-0.432D-01-0.345D+00-0.208D-01
 Coeff:      0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=3.03D-06 DE=-3.18D-11 OVMax= 5.91D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.14D-09    CP:  9.91D-01  1.10D+00  1.11D+00  4.77D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  9.65D-01
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.59D+00  1.61D+00  2.01D+00  1.86D+00
 E= -2747.58551697507     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58551697507     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 2.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-06 0.218D-03-0.950D-03-0.105D-02-0.119D-03 0.620D-02
 Coeff-Com: -0.416D-03-0.696D-02-0.331D-02 0.131D-01 0.379D-01-0.758D-02
 Coeff-Com: -0.787D-01 0.108D-01 0.119D+00 0.111D+00-0.265D+00-0.662D+00
 Coeff-Com:  0.219D+00 0.151D+01
 Coeff:     -0.133D-06 0.218D-03-0.950D-03-0.105D-02-0.119D-03 0.620D-02
 Coeff:     -0.416D-03-0.696D-02-0.331D-02 0.131D-01 0.379D-01-0.758D-02
 Coeff:     -0.787D-01 0.108D-01 0.119D+00 0.111D+00-0.265D+00-0.662D+00
 Coeff:      0.219D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=4.94D-06 DE=-6.64D-11 OVMax= 7.68D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58551697513     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 9.32D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551697513     IErMin=20 ErrMin= 9.32D-09
 ErrMax= 9.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-14 BMatP= 1.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-04-0.188D-03-0.200D-03-0.181D-03 0.667D-03 0.823D-03
 Coeff-Com: -0.917D-03-0.141D-02-0.759D-04 0.467D-02 0.114D-01-0.624D-02
 Coeff-Com: -0.216D-01-0.448D-02 0.424D-01 0.240D+00-0.254D-01-0.109D+01
 Coeff-Com:  0.159D+00 0.169D+01
 Coeff:      0.487D-04-0.188D-03-0.200D-03-0.181D-03 0.667D-03 0.823D-03
 Coeff:     -0.917D-03-0.141D-02-0.759D-04 0.467D-02 0.114D-01-0.624D-02
 Coeff:     -0.216D-01-0.448D-02 0.424D-01 0.240D+00-0.254D-01-0.109D+01
 Coeff:      0.159D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=5.46D-06 DE=-6.18D-11 OVMax= 9.05D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  1.00D+00
 E= -2747.58551697512     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 4.67D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58551697513     IErMin=20 ErrMin= 4.67D-09
 ErrMax= 4.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-14 BMatP= 7.64D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.31D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.37D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.69D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.343D-03 0.352D-03 0.345D-03-0.178D-03-0.174D-02-0.328D-02
 Coeff-Com:  0.518D-02 0.985D-02-0.863D-02-0.260D-01-0.137D-01 0.127D+00
 Coeff-Com:  0.211D+00-0.246D+00-0.638D+00 0.202D+00 0.138D+01
 Coeff:     -0.343D-03 0.352D-03 0.345D-03-0.178D-03-0.174D-02-0.328D-02
 Coeff:      0.518D-02 0.985D-02-0.863D-02-0.260D-01-0.137D-01 0.127D+00
 Coeff:      0.211D+00-0.246D+00-0.638D+00 0.202D+00 0.138D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=3.06D-06 DE= 3.64D-12 OVMax= 6.40D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.13D-09    CP:  1.00D+00  1.55D+00
 E= -2747.58551697506     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 1.62D-09 at cycle  23 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58551697513     IErMin=18 ErrMin= 1.62D-09
 ErrMax= 1.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-15 BMatP= 2.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.06D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.59D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.64D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.589D-04 0.281D-04-0.784D-04-0.213D-02 0.510D-04 0.459D-02
 Coeff-Com:  0.231D-02-0.957D-02-0.713D-01 0.116D-02 0.315D+00-0.345D-01
 Coeff-Com: -0.491D+00-0.181D-01 0.130D+01
 Coeff:      0.589D-04 0.281D-04-0.784D-04-0.213D-02 0.510D-04 0.459D-02
 Coeff:      0.231D-02-0.957D-02-0.713D-01 0.116D-02 0.315D+00-0.345D-01
 Coeff:     -0.491D+00-0.181D-01 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.87D-06 DE= 6.64D-11 OVMax= 2.23D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.08D-09    CP:  1.00D+00  1.81D+00  1.54D+00
 E= -2747.58551697509     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.03D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58551697513     IErMin=16 ErrMin= 1.03D-09
 ErrMax= 1.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 5.66D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.723D-04 0.154D-03-0.519D-03-0.838D-03 0.101D-02 0.325D-02
 Coeff-Com:  0.177D-02-0.183D-01-0.301D-01 0.446D-01 0.975D-01-0.427D-01
 Coeff-Com: -0.247D+00 0.289D-01 0.116D+01
 Coeff:      0.723D-04 0.154D-03-0.519D-03-0.838D-03 0.101D-02 0.325D-02
 Coeff:      0.177D-02-0.183D-01-0.301D-01 0.446D-01 0.975D-01-0.427D-01
 Coeff:     -0.247D+00 0.289D-01 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.89D-09 MaxDP=4.63D-07 DE=-3.64D-11 OVMax= 5.78D-08

 Error on total polarization charges =  0.01470
 SCF Done:  E(UBHandHLYP) =  -2747.58551698     A.U. after   24 cycles
            NFock= 24  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739150105494D+03 PE=-9.663991390568D+03 EE= 2.598769605303D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 22:08:47 2021, MaxMem=  4294967296 cpu:      3737.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13427658D+03


 **** Warning!!: The largest beta MO coefficient is  0.13529539D+03

 Leave Link  801 at Thu Jul 15 22:08:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 22:08:49 2021, MaxMem=  4294967296 cpu:        27.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 22:08:49 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 22:13:54 2021, MaxMem=  4294967296 cpu:      4546.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.33D+00 5.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-03 6.34D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-05 5.59D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.70D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-09 6.45D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-11 4.60D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-13 3.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.18D-15 6.28D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-14 1.15D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 6.15D-16 1.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.99 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 22:34:41 2021, MaxMem=  4294967296 cpu:     18910.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 22:35:00 2021, MaxMem=  4294967296 cpu:       279.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 22:35:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 22:38:55 2021, MaxMem=  4294967296 cpu:      3549.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.82592898D-01 5.54418325D+00-4.86731951D+00
 Polarizability= 1.69271806D+02-2.18711600D+00 1.61316461D+02
                -4.46948921D+00-5.07557173D+00 1.34386257D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000010931   -0.000014477    0.000011420
      2        6          -0.000001680   -0.000025241   -0.000011093
      3        1           0.000002160   -0.000025447    0.000017614
      4        1          -0.000013873   -0.000020938    0.000005537
      5        1           0.000002110   -0.000011146    0.000003756
      6        6          -0.000005325   -0.000006615   -0.000012029
      7        8           0.000008746    0.000013513   -0.000010926
      8        8          -0.000008844   -0.000004309   -0.000003206
      9        1          -0.000025720    0.000025915   -0.000032853
     10        7           0.000011267   -0.000002984    0.000017904
     11        1           0.000006223   -0.000011918   -0.000012364
     12        1          -0.000008071   -0.000005900   -0.000014613
     13        1           0.000004544   -0.000001001    0.000007139
     14        1          -0.000006774   -0.000000170    0.000010707
     15        6          -0.000009740    0.000023087    0.000018518
     16        1           0.000001834    0.000006335    0.000003106
     17        1           0.000001612    0.000018620    0.000022032
     18        6           0.000012711    0.000004423   -0.000000267
     19        1           0.000011828    0.000010903   -0.000010138
     20        8           0.000014645    0.000010737    0.000002165
     21        6           0.000016538   -0.000014142   -0.000002636
     22        7          -0.000012288    0.000002373    0.000013102
     23        1          -0.000009060    0.000003457   -0.000001819
     24        8           0.000004893    0.000012458    0.000019989
     25        1           0.000003166    0.000019926    0.000004186
     26        1           0.000000056   -0.000009132    0.000006553
     27       29          -0.000011021   -0.000013744   -0.000029481
     28       17           0.000020994    0.000015416   -0.000022302
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032853 RMS     0.000013169
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 22:38:55 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000179990 RMS     0.000026581
 Search for a local minimum.
 Step number  48 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26581D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.47D-07 DEPred=-3.02D-06 R=-1.81D-01
 Trust test=-1.81D-01 RLast= 4.92D-02 DXMaxT set to 7.88D-02
 ITU= -1  0  0 -1  0 -1  0  0  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1  1
 ITU=  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00033   0.00129   0.00216   0.00241   0.00285
     Eigenvalues ---    0.00415   0.00623   0.01217   0.01343   0.01580
     Eigenvalues ---    0.01783   0.02278   0.02534   0.03331   0.03819
     Eigenvalues ---    0.03955   0.03987   0.04262   0.04394   0.04546
     Eigenvalues ---    0.04688   0.04837   0.05041   0.05082   0.05198
     Eigenvalues ---    0.05501   0.05620   0.06071   0.06095   0.06516
     Eigenvalues ---    0.06943   0.07482   0.09665   0.09993   0.11223
     Eigenvalues ---    0.11757   0.12864   0.13355   0.13402   0.15212
     Eigenvalues ---    0.15633   0.16058   0.16120   0.17190   0.17396
     Eigenvalues ---    0.17555   0.18118   0.19282   0.20297   0.21746
     Eigenvalues ---    0.23145   0.23895   0.24348   0.27062   0.27739
     Eigenvalues ---    0.30463   0.31718   0.33609   0.34378   0.35852
     Eigenvalues ---    0.35916   0.36031   0.36218   0.36293   0.36450
     Eigenvalues ---    0.36914   0.37043   0.38140   0.44750   0.47474
     Eigenvalues ---    0.47857   0.49111   0.52229   0.55754   0.56492
     Eigenvalues ---    0.86489   0.86583   2.45331
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46
 RFO step:  Lambda=-1.51999918D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.6555440423D-04 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.78503    0.21016    0.00480
 Iteration  1 RMS(Cart)=  0.00202056 RMS(Int)=  0.00000188
 Iteration  2 RMS(Cart)=  0.00000161 RMS(Int)=  0.00000149
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000149
 ITry= 1 IFail=0 DXMaxC= 9.56D-03 DCOld= 1.00D+10 DXMaxT= 7.88D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88901  -0.00002  -0.00001  -0.00002  -0.00003   2.88899
    R2        2.04872   0.00002   0.00000   0.00002   0.00002   2.04874
    R3        2.04961   0.00000   0.00000  -0.00001  -0.00001   2.04960
    R4        2.05076   0.00000  -0.00001   0.00002   0.00001   2.05077
    R5        2.85613  -0.00001   0.00003  -0.00008  -0.00005   2.85607
    R6        2.77884  -0.00002  -0.00001  -0.00001  -0.00002   2.77882
    R7        2.05342  -0.00001  -0.00002   0.00001  -0.00001   2.05342
    R8        2.30524   0.00002   0.00000  -0.00003  -0.00003   2.30521
    R9        2.45973  -0.00005   0.00001  -0.00002  -0.00001   2.45971
   R10        3.80976   0.00000   0.00018  -0.00034  -0.00016   3.80960
   R11        1.81486  -0.00002   0.00000  -0.00003  -0.00003   1.81483
   R12        1.91159   0.00000  -0.00001   0.00000  -0.00001   1.91158
   R13        1.90781   0.00001  -0.00002   0.00002   0.00001   1.90782
   R14        2.05678   0.00000  -0.00002   0.00002   0.00000   2.05678
   R15        2.88172   0.00001   0.00001   0.00000   0.00001   2.88173
   R16        3.87440   0.00000  -0.00009   0.00002  -0.00007   3.87433
   R17        2.87597   0.00003   0.00002   0.00009   0.00011   2.87609
   R18        2.77993   0.00000   0.00008  -0.00002   0.00006   2.77999
   R19        2.04905   0.00000   0.00001   0.00000   0.00001   2.04906
   R20        2.05155   0.00001   0.00000   0.00002   0.00002   2.05157
   R21        2.05174   0.00000   0.00001   0.00000   0.00001   2.05175
   R22        1.91281   0.00000  -0.00003   0.00002  -0.00002   1.91280
   R23        3.04996   0.00000  -0.00007   0.00008   0.00001   3.04998
   R24        2.28784  -0.00001  -0.00002  -0.00001  -0.00003   2.28782
   R25        4.26711  -0.00001  -0.00024  -0.00034  -0.00057   4.26654
   R26        2.47992  -0.00001   0.00003  -0.00001   0.00001   2.47994
   R27        1.90919   0.00001  -0.00001   0.00002   0.00001   1.90920
   R28        3.86234   0.00001   0.00030  -0.00012   0.00019   3.86253
   R29        1.81193  -0.00001   0.00000  -0.00001  -0.00001   1.81191
   R30        4.30315   0.00000  -0.00001   0.00003   0.00001   4.30317
    A1        1.93835  -0.00001   0.00006  -0.00005   0.00001   1.93836
    A2        1.90529  -0.00001  -0.00007   0.00000  -0.00006   1.90523
    A3        1.93395   0.00000  -0.00001   0.00007   0.00006   1.93401
    A4        1.88267   0.00001   0.00001  -0.00005  -0.00004   1.88263
    A5        1.89763   0.00001   0.00004  -0.00001   0.00003   1.89766
    A6        1.90499   0.00001  -0.00004   0.00004   0.00000   1.90500
    A7        1.91268  -0.00003   0.00022  -0.00008   0.00014   1.91282
    A8        1.93888   0.00000  -0.00011   0.00016   0.00005   1.93893
    A9        1.91374  -0.00001  -0.00005  -0.00008  -0.00013   1.91361
   A10        1.86506   0.00005  -0.00004   0.00015   0.00011   1.86516
   A11        1.90109   0.00000  -0.00002  -0.00013  -0.00015   1.90094
   A12        1.93145   0.00000   0.00000  -0.00001  -0.00001   1.93144
   A13        2.11695   0.00016  -0.00005   0.00018   0.00013   2.11708
   A14        2.09165  -0.00012   0.00007  -0.00024  -0.00017   2.09149
   A15        2.07407  -0.00004  -0.00002   0.00006   0.00004   2.07411
   A16        2.03131   0.00018  -0.00001   0.00006   0.00005   2.03137
   A17        1.98745  -0.00007   0.00009  -0.00030  -0.00021   1.98724
   A18        1.92008   0.00001   0.00007  -0.00003   0.00004   1.92012
   A19        1.91519  -0.00002   0.00000  -0.00002  -0.00002   1.91517
   A20        1.84107   0.00000   0.00004  -0.00001   0.00004   1.84111
   A21        1.90036   0.00000  -0.00001   0.00001   0.00001   1.90037
   A22        2.30204   0.00000  -0.00043   0.00024  -0.00018   2.30186
   A23        1.83415   0.00001  -0.00002  -0.00007  -0.00009   1.83406
   A24        1.87990   0.00000   0.00003  -0.00007  -0.00004   1.87985
   A25        1.55308   0.00000  -0.00053   0.00037  -0.00016   1.55291
   A26        1.99068   0.00000  -0.00011   0.00010  -0.00001   1.99067
   A27        1.96062   0.00000  -0.00009   0.00009   0.00000   1.96062
   A28        1.87363  -0.00001   0.00097  -0.00056   0.00041   1.87405
   A29        1.89099  -0.00001   0.00020  -0.00008   0.00012   1.89111
   A30        1.90289   0.00000   0.00000  -0.00001  -0.00001   1.90288
   A31        1.95719   0.00000  -0.00005   0.00005   0.00000   1.95718
   A32        1.94274   0.00001   0.00000   0.00009   0.00009   1.94283
   A33        1.86301   0.00000  -0.00001  -0.00007  -0.00008   1.86293
   A34        1.89697  -0.00001   0.00002  -0.00007  -0.00005   1.89692
   A35        1.89851   0.00000   0.00005   0.00000   0.00004   1.89856
   A36        1.16182   0.00000   0.00003   0.00000   0.00003   1.16185
   A37        1.96231  -0.00001   0.00011  -0.00011   0.00000   1.96231
   A38        2.13423   0.00001   0.00012  -0.00001   0.00012   2.13434
   A39        2.06793  -0.00001  -0.00010   0.00001  -0.00009   2.06784
   A40        2.08013  -0.00001  -0.00002   0.00000  -0.00003   2.08010
   A41        1.91098   0.00001  -0.00005   0.00004  -0.00001   1.91097
   A42        2.02228  -0.00001   0.00013  -0.00028  -0.00014   2.02213
   A43        1.78726   0.00000  -0.00015   0.00004  -0.00010   1.78716
   A44        1.96503   0.00001   0.00017   0.00015   0.00032   1.96535
   A45        1.98498  -0.00002   0.00000  -0.00007  -0.00007   1.98491
   A46        1.68074   0.00001   0.00019   0.00000   0.00019   1.68093
   A47        1.62616  -0.00002   0.00000  -0.00012  -0.00014   1.62603
   A48        1.33855   0.00001   0.00022   0.00015   0.00037   1.33892
   A49        1.88515  -0.00002  -0.00199  -0.00015  -0.00214   1.88301
   A50        1.61602   0.00000  -0.00004  -0.00001  -0.00006   1.61596
   A51        3.01929   0.00002   0.00041   0.00015   0.00056   3.01985
   A52        3.20811  -0.00002   0.00027  -0.00008   0.00020   3.20831
    D1       -1.05347   0.00001   0.00097  -0.00101  -0.00004  -1.05351
    D2       -3.11037  -0.00002   0.00094  -0.00123  -0.00029  -3.11066
    D3        1.03240  -0.00001   0.00104  -0.00126  -0.00022   1.03218
    D4       -3.12710   0.00002   0.00096  -0.00092   0.00004  -3.12706
    D5        1.09918  -0.00001   0.00093  -0.00114  -0.00021   1.09897
    D6       -1.04124  -0.00001   0.00103  -0.00117  -0.00014  -1.04138
    D7        1.05758   0.00002   0.00105  -0.00102   0.00004   1.05762
    D8       -0.99933  -0.00002   0.00103  -0.00124  -0.00021  -0.99954
    D9       -3.13974  -0.00001   0.00113  -0.00127  -0.00014  -3.13989
   D10       -1.79584  -0.00003   0.00031  -0.00145  -0.00113  -1.79697
   D11        1.31081  -0.00004   0.00039  -0.00143  -0.00103   1.30977
   D12        0.30659  -0.00003   0.00028  -0.00122  -0.00094   0.30565
   D13       -2.86996  -0.00003   0.00036  -0.00120  -0.00083  -2.87079
   D14        2.39374   0.00000   0.00025  -0.00122  -0.00097   2.39277
   D15       -0.78281  -0.00001   0.00034  -0.00120  -0.00086  -0.78367
   D16       -2.58009   0.00000   0.00037   0.00110   0.00147  -2.57861
   D17       -0.56201   0.00000   0.00046   0.00107   0.00153  -0.56048
   D18        1.61752   0.00001   0.00019   0.00103   0.00122   1.61873
   D19       -2.64759   0.00001   0.00028   0.00099   0.00127  -2.64632
   D20       -0.44994  -0.00001   0.00024   0.00110   0.00134  -0.44860
   D21        1.56814  -0.00001   0.00033   0.00106   0.00139   1.56953
   D22       -0.02876  -0.00005  -0.00030   0.00056   0.00026  -0.02849
   D23       -3.13574  -0.00005  -0.00039   0.00055   0.00016  -3.13558
   D24        0.07349  -0.00001   0.00040  -0.00092  -0.00053   0.07297
   D25       -3.10219  -0.00001   0.00048  -0.00090  -0.00042  -3.10262
   D26        1.53360   0.00001   0.00118  -0.00060   0.00058   1.53418
   D27       -2.85551  -0.00001  -0.00082  -0.00076  -0.00158  -2.85709
   D28       -1.13408   0.00000  -0.00013  -0.00040  -0.00053  -1.13461
   D29        0.92519   0.00000  -0.00017  -0.00047  -0.00064   0.92455
   D30        3.05661   0.00000  -0.00015  -0.00037  -0.00052   3.05609
   D31        1.21187   0.00000  -0.00085   0.00005  -0.00080   1.21107
   D32       -3.01204   0.00000  -0.00089  -0.00002  -0.00091  -3.01295
   D33       -0.88062   0.00000  -0.00087   0.00008  -0.00079  -0.88141
   D34        3.10707  -0.00001  -0.00004  -0.00038  -0.00042   3.10665
   D35       -1.11684  -0.00001  -0.00008  -0.00045  -0.00053  -1.11737
   D36        1.01457  -0.00001  -0.00006  -0.00035  -0.00041   1.01417
   D37        0.94663   0.00000  -0.00015  -0.00043  -0.00058   0.94605
   D38        3.00591   0.00000  -0.00020  -0.00049  -0.00069   3.00522
   D39       -1.14586   0.00000  -0.00017  -0.00039  -0.00057  -1.14643
   D40        0.02802   0.00000  -0.00220   0.00147  -0.00074   0.02729
   D41       -1.97507   0.00000  -0.00151   0.00099  -0.00052  -1.97558
   D42        2.30209   0.00000  -0.00133   0.00082  -0.00051   2.30159
   D43        1.75717   0.00000   0.00050  -0.00143  -0.00094   1.75624
   D44       -1.33843  -0.00001   0.00042  -0.00128  -0.00086  -1.33929
   D45       -2.44607   0.00000   0.00042  -0.00141  -0.00099  -2.44706
   D46        0.74152  -0.00001   0.00035  -0.00126  -0.00091   0.74060
   D47       -0.75583   0.00000   0.00023  -0.00121  -0.00098  -0.75681
   D48        2.43175  -0.00001   0.00016  -0.00106  -0.00090   2.43085
   D49       -0.24854   0.00000   0.00038  -0.00128  -0.00090  -0.24944
   D50        2.93904  -0.00001   0.00031  -0.00113  -0.00082   2.93822
   D51        0.66962   0.00000  -0.00170   0.00113  -0.00057   0.66905
   D52       -1.57560  -0.00001  -0.00200   0.00111  -0.00089  -1.57648
   D53       -1.42302   0.00000  -0.00166   0.00111  -0.00055  -1.42357
   D54        2.61494   0.00000  -0.00195   0.00109  -0.00087   2.61408
   D55        2.64518   0.00000  -0.00160   0.00097  -0.00064   2.64454
   D56        0.39996   0.00000  -0.00190   0.00095  -0.00095   0.39900
   D57       -0.00539   0.00000   0.00108   0.00088   0.00197  -0.00342
   D58        3.08990   0.00001   0.00116   0.00073   0.00189   3.09179
   D59       -2.89491  -0.00002  -0.00135  -0.00027  -0.00162  -2.89652
   D60        0.18017   0.00000  -0.00162  -0.00020  -0.00182   0.17835
   D61        1.72291   0.00000  -0.00111  -0.00012  -0.00123   1.72167
   D62       -0.04828  -0.00001  -0.00016  -0.00036  -0.00052  -0.04880
   D63        3.13785  -0.00002  -0.00023  -0.00022  -0.00045   3.13740
   D64       -0.31995   0.00000   0.00187  -0.00048   0.00139  -0.31856
   D65       -2.20315   0.00002   0.00392  -0.00033   0.00359  -2.19956
   D66        1.76799  -0.00001   0.00171  -0.00058   0.00114   1.76913
   D67       -0.11522   0.00001   0.00376  -0.00042   0.00334  -0.11188
   D68       -2.53843  -0.00001   0.00167  -0.00044   0.00124  -2.53719
   D69        1.86155   0.00001   0.00372  -0.00028   0.00343   1.86498
         Item               Value     Threshold  Converged?
 Maximum Force            0.000180     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.009559     0.001800     NO 
 RMS     Displacement     0.002021     0.001200     NO 
 Predicted change in Energy=-2.924874D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 22:39:01 2021, MaxMem=  4294967296 cpu:        86.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.900185    2.089383    1.282834
      2          6           0       -4.009385    1.037336    1.290614
      3          1           0       -1.953894    1.660087    1.592051
      4          1           0       -3.152576    2.877987    1.983377
      5          1           0       -2.781659    2.517363    0.292640
      6          6           0       -3.657691   -0.077152    0.332248
      7          8           0       -4.184153   -0.159062   -0.765115
      8          8           0       -2.748824   -0.949654    0.659241
      9          1           0       -2.406825   -0.839174    1.549820
     10          7           0       -5.284000    1.608796    0.831133
     11          1           0       -4.112930    0.623121    2.289838
     12          1           0       -6.056259    1.155667    1.301830
     13          1           0       -5.337974    2.580724    1.098869
     14          1           0       -6.035326    4.605861   -0.792229
     15          6           0       -6.089294    4.129507   -1.769364
     16          1           0       -7.852207    5.166734   -2.398372
     17          1           0       -6.394661    6.052733   -2.749056
     18          6           0       -6.825855    5.056567   -2.730349
     19          1           0       -7.216992    2.567322   -2.470234
     20          8           0       -4.138620    2.761566   -2.041808
     21          6           0       -4.643181    3.856019   -2.157075
     22          7           0       -6.775621    2.839269   -1.600865
     23          1           0       -7.524637    2.940897   -0.930518
     24          8           0       -3.909294    4.857339   -2.582482
     25          1           0       -6.827803    4.657527   -3.740098
     26          1           0       -4.387599    5.685767   -2.647841
     27         29           0       -5.573496    1.235849   -1.198728
     28         17           0       -6.419007    0.034528   -2.938642
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528787   0.000000
     3  H    1.084147   2.168807   0.000000
     4  H    1.084600   2.145236   1.753070   0.000000
     5  H    1.085219   2.166505   1.763118   1.768112   0.000000
     6  C    2.484211   1.511370   2.740078   3.422603   2.738706
     7  O    3.301239   2.384939   3.720159   4.223982   3.201420
     8  O    3.106047   2.436345   2.883192   4.070281   3.486501
     9  H    2.981800   2.481265   2.540322   3.815940   3.603796
    10  N    2.473373   1.470487   3.416318   2.735229   2.716096
    11  H    2.152843   1.086621   2.494723   2.469943   3.057652
    12  H    3.291351   2.050322   4.143436   3.444164   3.687233
    13  H    2.493607   2.045473   3.541581   2.376276   2.681187
    14  H    4.524120   4.601852   5.569601   4.358874   4.015608
    15  C    4.862966   4.821930   5.873557   4.926833   4.217975
    16  H    6.895207   6.740016   7.937892   6.820896   6.322275
    17  H    6.646476   6.867509   7.606639   6.556375   5.899537
    18  C    6.349858   6.344672   7.345421   6.360692   5.651684
    19  H    5.740102   5.174319   6.710099   6.037436   5.225720
    20  O    3.610927   3.754291   4.380777   4.145835   2.711203
    21  C    4.241700   4.498137   5.109826   4.507970   3.355349
    22  N    4.888461   4.388584   5.902053   5.096542   4.431784
    23  H    5.197072   4.573179   6.247960   5.254489   4.916435
    24  O    4.860098   5.440893   5.610056   5.033640   3.874709
    25  H    6.873965   6.808621   7.821217   7.030805   6.100373
    26  H    5.531418   6.104292   6.332906   5.554916   4.611318
    27  Cu   3.746100   2.946638   4.590201   4.322414   3.414793
    28  Cl   5.867316   4.969760   6.565581   6.555997   5.462230
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219867   0.000000
     8  O    1.301624   2.171174   0.000000
     9  H    1.904686   2.996727   0.960365   0.000000
    10  N    2.395034   2.623546   3.605875   3.845414   0.000000
    11  H    2.128329   3.154301   2.644476   2.365740   2.114422
    12  H    2.865844   3.083108   3.972962   4.166445   1.011566
    13  H    3.236567   3.508869   4.400062   4.526665   1.009574
    14  H    5.371053   5.111954   6.616012   6.949793   3.490300
    15  C    5.293906   4.798948   6.546354   7.018928   3.710130
    16  H    7.249040   6.669801   8.532509   9.017280   5.448331
    17  H    7.386537   6.885403   8.598956   9.048843   5.813768
    18  C    6.765488   6.167943   8.011629   8.521000   5.191204
    19  H    5.245547   4.420262   6.490552   7.134617   3.943888
    20  O    3.731722   3.187803   4.795868   5.372544   3.300691
    21  C    4.757915   4.274241   5.883428   6.386486   3.793422
    22  N    4.686568   4.050206   5.973199   6.522587   3.107026
    23  H    5.065221   4.560256   6.361770   6.828837   3.146166
    24  O    5.736563   5.342532   6.751047   7.196082   4.908729
    25  H    7.003627   6.248115   8.211744   8.817143   5.707385
    26  H    6.528777   6.143946   7.592838   8.007414   5.434012
    27  Cu   2.781756   2.015954   4.025822   4.678466   2.084043
    28  Cl   4.282062   3.123503   5.232936   6.083359   4.240020
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.244169   0.000000
    13  H    2.598336   1.608699   0.000000
    14  H    5.390451   4.036008   2.857224   0.000000
    15  C    5.716457   4.275166   3.345141   1.088402   0.000000
    16  H    7.523691   5.745048   5.023893   2.489042   2.139942
    17  H    7.750964   6.364389   5.289419   2.460027   2.179872
    18  C    7.226180   5.662841   4.796508   2.141116   1.524944
    19  H    6.006114   4.191484   4.033532   2.892694   2.050206
    20  O    4.830814   4.175663   3.366750   2.925810   2.398045
    21  C    5.523390   4.610067   3.565149   2.088812   1.521959
    22  N    5.209491   3.431855   3.069566   2.079129   1.471106
    23  H    5.232831   3.213496   3.004934   2.238141   2.043689
    24  O    6.458295   5.779249   4.558119   2.790745   2.437889
    25  H    7.746425   6.187030   5.472504   3.052969   2.169791
    26  H    7.077182   6.237478   4.958058   2.706381   2.467678
    27  Cu   3.831290   2.547996   2.672660   3.425714   2.994150
    28  Cl   5.744688   4.401153   4.894205   5.064720   4.271390
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741383   0.000000
    18  C    1.084317   1.085645   0.000000
    19  H    2.676864   3.591944   2.533178   0.000000
    20  O    4.438772   4.052370   3.600327   3.114106   0.000000
    21  C    3.474772   2.871181   2.556174   2.895395   1.210660
    22  N    2.685544   3.433632   2.488910   1.012208   2.674742
    23  H    2.686307   3.777227   2.864218   1.613978   3.568225
    24  O    3.959316   2.762927   2.927094   4.024630   2.176507
    25  H    1.763214   1.765326   1.085740   2.476485   3.702778
    26  H    3.512141   2.042843   2.519482   4.214464   2.996701
    27  Cu   4.699311   5.126422   4.302575   2.467920   2.257756
    28  Cl   5.355883   6.021240   5.042796   2.696522   3.666226
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.427026   0.000000
    23  H    3.262618   1.010305   0.000000
    24  O    1.312327   3.640331   4.412758   0.000000
    25  H    2.814418   2.808043   3.365432   3.146060   0.000000
    26  H    1.911583   3.860228   4.508272   0.958822   2.864419
    27  Cu   2.940954   2.043960   2.605010   4.218949   4.442941
    28  Cl   4.285814   3.127841   3.701616   5.448395   4.709731
                   26         27         28
    26  H    0.000000
    27  Cu   4.827841   0.000000
    28  Cl   6.012294   2.277138   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.84D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.027231    2.491146   -0.116820
      2          6           0       -2.323446    1.158347   -0.804637
      3          1           0       -2.902976    2.865228    0.401359
      4          1           0       -1.745627    3.223396   -0.865730
      5          1           0       -1.218189    2.384402    0.598551
      6          6           0       -2.736967    0.135653    0.228483
      7          8           0       -1.964852   -0.728711    0.608995
      8          8           0       -3.925174    0.192856    0.756796
      9          1           0       -4.484579    0.877421    0.381645
     10          7           0       -1.124797    0.629567   -1.472442
     11          1           0       -3.133893    1.287089   -1.516919
     12          1           0       -1.389525    0.112734   -2.300734
     13          1           0       -0.553508    1.393685   -1.802583
     14          1           0        2.244685    1.508807   -1.236374
     15          6           0        2.469256    0.691382   -0.553730
     16          1           0        4.300707    0.132710   -1.509253
     17          1           0        4.523077    1.382581   -0.317284
     18          6           0        3.977618    0.468360   -0.530122
     19          1           0        2.209057   -1.335976   -0.713287
     20          8           0        0.823804    0.702064    1.190688
     21          6           0        1.884559    1.120739    0.784233
     22          7           0        1.735867   -0.495483   -1.020254
     23          1           0        1.748563   -0.524217   -2.030071
     24          8           0        2.533680    2.014372    1.492938
     25          1           0        4.254121   -0.282525    0.203737
     26          1           0        3.364685    2.288277    1.100830
     27         29           0       -0.141469   -0.742928   -0.250738
     28         17           0        0.318006   -2.855630    0.463918
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6844667      0.3892550      0.2995337
 Leave Link  202 at Thu Jul 15 22:39:01 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.4616285205 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.52D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    290.538 Ang**2
 GePol: Cavity volume                                =    304.593 Ang**3
 Leave Link  301 at Thu Jul 15 22:39:01 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.78D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 22:39:03 2021, MaxMem=  4294967296 cpu:        28.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 22:39:04 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000358   -0.000123   -0.000367 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 22:39:25 2021, MaxMem=  4294967296 cpu:       307.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2152.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   1338    313.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2152.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.66D-11 for    846    809.
 E= -2747.58550839222    
 DIIS: error= 1.96D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58550839222     IErMin= 1 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-05 BMatP= 7.93D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.471 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=2.71D-02              OVMax= 5.41D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.36D-04    CP:  1.00D+00
 E= -2747.58551728817     Delta-E=       -0.000008895950 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58551728817     IErMin= 2 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 7.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-01 0.103D+01
 Coeff:     -0.339D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.84D-03 DE=-8.90D-06 OVMax= 1.60D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.30D-06    CP:  1.00D+00  1.04D+00
 E= -2747.58551764919     Delta-E=       -0.000000361018 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58551764919     IErMin= 3 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 6.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-02 0.114D+00 0.895D+00
 Coeff:     -0.950D-02 0.114D+00 0.895D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.51D-03 DE=-3.61D-07 OVMax= 5.68D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.21D-06    CP:  1.00D+00  1.09D+00  8.80D-01
 E= -2747.58551766895     Delta-E=       -0.000000019761 Rises=F Damp=F
 DIIS: error= 6.30D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58551766895     IErMin= 3 ErrMin= 4.51D-06
 ErrMax= 6.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-03-0.125D+00 0.577D+00 0.548D+00
 Coeff:      0.331D-03-0.125D+00 0.577D+00 0.548D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.67D-06 MaxDP=8.14D-04 DE=-1.98D-08 OVMax= 2.75D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.00D+00  1.06D+00  1.12D+00  4.58D-01
 E= -2747.58551768818     Delta-E=       -0.000000019236 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551768818     IErMin= 5 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-03-0.622D-01 0.213D+00 0.242D+00 0.606D+00
 Coeff:      0.614D-03-0.622D-01 0.213D+00 0.242D+00 0.606D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=1.85D-04 DE=-1.92D-08 OVMax= 2.11D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  1.00D+00  1.07D+00  1.10D+00  5.95D-01  9.57D-01
 E= -2747.58551769112     Delta-E=       -0.000000002936 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551769112     IErMin= 6 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 5.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-05 0.296D-01-0.154D+00-0.138D+00 0.127D+00 0.113D+01
 Coeff:      0.543D-05 0.296D-01-0.154D+00-0.138D+00 0.127D+00 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.74D-07 MaxDP=1.35D-04 DE=-2.94D-09 OVMax= 4.22D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  1.00D+00  1.07D+00  1.12D+00  5.72D-01  1.39D+00
                    CP:  1.50D+00
 E= -2747.58551769517     Delta-E=       -0.000000004055 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58551769517     IErMin= 7 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-03 0.253D-01-0.923D-01-0.102D+00-0.182D+00 0.154D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.199D-03 0.253D-01-0.923D-01-0.102D+00-0.182D+00 0.154D+00
 Coeff:      0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.70D-04 DE=-4.05D-09 OVMax= 4.62D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.00D+00  1.07D+00  1.11D+00  5.79D-01  1.72D+00
                    CP:  2.00D+00  1.95D+00
 E= -2747.58551769883     Delta-E=       -0.000000003659 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551769883     IErMin= 8 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03-0.144D-01 0.101D+00 0.764D-01-0.249D+00-0.109D+01
 Coeff-Com:  0.728D+00 0.145D+01
 Coeff:     -0.142D-03-0.144D-01 0.101D+00 0.764D-01-0.249D+00-0.109D+01
 Coeff:      0.728D+00 0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=2.94D-04 DE=-3.66D-09 OVMax= 8.18D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.59D-07    CP:  1.00D+00  1.08D+00  1.09D+00  5.78D-01  2.20D+00
                    CP:  2.81D+00  3.00D+00  2.51D+00
 E= -2747.58551770364     Delta-E=       -0.000000004812 Rises=F Damp=F
 DIIS: error= 7.03D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58551770364     IErMin= 9 ErrMin= 7.03D-07
 ErrMax= 7.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 1.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03-0.384D-01 0.160D+00 0.160D+00 0.897D-01-0.702D+00
 Coeff-Com: -0.107D+01 0.676D+00 0.172D+01
 Coeff:      0.181D-03-0.384D-01 0.160D+00 0.160D+00 0.897D-01-0.702D+00
 Coeff:     -0.107D+01 0.676D+00 0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=3.55D-04 DE=-4.81D-09 OVMax= 1.24D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.81D-07    CP:  1.00D+00  1.08D+00  1.08D+00  5.69D-01  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58551770723     Delta-E=       -0.000000003589 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551770723     IErMin=10 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 4.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-04-0.106D-03-0.863D-02-0.454D-02 0.491D-01 0.154D+00
 Coeff-Com: -0.197D+00-0.224D+00 0.971D-01 0.113D+01
 Coeff:      0.428D-04-0.106D-03-0.863D-02-0.454D-02 0.491D-01 0.154D+00
 Coeff:     -0.197D+00-0.224D+00 0.971D-01 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.65D-07 MaxDP=7.86D-05 DE=-3.59D-09 OVMax= 2.88D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00  1.08D+00  1.07D+00  5.70D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.58551770741     Delta-E=       -0.000000000178 Rises=F Damp=F
 DIIS: error= 8.92D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551770741     IErMin=11 ErrMin= 8.92D-08
 ErrMax= 8.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.761D-05 0.488D-02-0.233D-01-0.217D-01 0.473D-02 0.144D+00
 Coeff-Com:  0.696D-01-0.165D+00-0.193D+00 0.403D+00 0.776D+00
 Coeff:     -0.761D-05 0.488D-02-0.233D-01-0.217D-01 0.473D-02 0.144D+00
 Coeff:      0.696D-01-0.165D+00-0.193D+00 0.403D+00 0.776D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.95D-08 MaxDP=1.10D-05 DE=-1.78D-10 OVMax= 4.66D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00  1.08D+00  1.07D+00  5.73D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.19D+00
 E= -2747.58551770749     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 7.34D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58551770749     IErMin=12 ErrMin= 7.34D-08
 ErrMax= 7.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04 0.148D-02-0.514D-02-0.553D-02-0.807D-02 0.128D-01
 Coeff-Com:  0.596D-01-0.530D-02-0.789D-01-0.931D-01 0.241D+00 0.881D+00
 Coeff:     -0.104D-04 0.148D-02-0.514D-02-0.553D-02-0.807D-02 0.128D-01
 Coeff:      0.596D-01-0.530D-02-0.789D-01-0.931D-01 0.241D+00 0.881D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.38D-08 MaxDP=2.98D-06 DE=-8.28D-11 OVMax= 1.58D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.00D+00  1.08D+00  1.07D+00  5.74D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.25D+00  1.38D+00
 E= -2747.58551770750     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 6.64D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58551770750     IErMin=13 ErrMin= 6.64D-08
 ErrMax= 6.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 6.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-05-0.303D-02 0.146D-01 0.134D-01-0.327D-02-0.935D-01
 Coeff-Com: -0.389D-01 0.107D+00 0.117D+00-0.270D+00-0.483D+00 0.802D-01
 Coeff-Com:  0.156D+01
 Coeff:      0.432D-05-0.303D-02 0.146D-01 0.134D-01-0.327D-02-0.935D-01
 Coeff:     -0.389D-01 0.107D+00 0.117D+00-0.270D+00-0.483D+00 0.802D-01
 Coeff:      0.156D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.57D-08 MaxDP=1.03D-05 DE=-9.09D-12 OVMax= 2.97D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.00D+00  1.08D+00  1.07D+00  5.77D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.30D+00  1.86D+00  2.33D+00
 E= -2747.58551770750     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 5.08D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58551770750     IErMin=14 ErrMin= 5.08D-08
 ErrMax= 5.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 4.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.279D-02 0.113D-01 0.110D-01 0.741D-02-0.523D-01
 Coeff-Com: -0.765D-01 0.504D-01 0.128D+00-0.214D-01-0.453D+00-0.876D+00
 Coeff-Com:  0.687D+00 0.159D+01
 Coeff:      0.123D-04-0.279D-02 0.113D-01 0.110D-01 0.741D-02-0.523D-01
 Coeff:     -0.765D-01 0.504D-01 0.128D+00-0.214D-01-0.453D+00-0.876D+00
 Coeff:      0.687D+00 0.159D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=1.63D-05 DE= 9.09D-13 OVMax= 4.65D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  1.00D+00  1.09D+00  1.07D+00  5.82D-01  2.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.35D+00  2.41D+00  3.00D+00  2.69D+00
 E= -2747.58551770754     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 2.61D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58551770754     IErMin=15 ErrMin= 2.61D-08
 ErrMax= 2.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-05 0.691D-03-0.430D-02-0.370D-02 0.677D-02 0.376D-01
 Coeff-Com: -0.127D-01-0.480D-01-0.146D-01 0.171D+00 0.103D+00-0.489D+00
 Coeff-Com: -0.684D+00 0.772D+00 0.116D+01
 Coeff:      0.312D-05 0.691D-03-0.430D-02-0.370D-02 0.677D-02 0.376D-01
 Coeff:     -0.127D-01-0.480D-01-0.146D-01 0.171D+00 0.103D+00-0.489D+00
 Coeff:     -0.684D+00 0.772D+00 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.52D-08 MaxDP=1.07D-05 DE=-3.37D-11 OVMax= 3.65D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.09D+00  1.07D+00  5.86D-01  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.34D+00  2.69D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2747.58551770750     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 6.10D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58551770754     IErMin=16 ErrMin= 6.10D-09
 ErrMax= 6.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-05 0.105D-02-0.488D-02-0.462D-02 0.150D-02 0.303D-01
 Coeff-Com:  0.142D-01-0.350D-01-0.403D-01 0.846D-01 0.166D+00 0.681D-02
 Coeff-Com: -0.485D+00-0.622D-01 0.508D+00 0.820D+00
 Coeff:     -0.190D-05 0.105D-02-0.488D-02-0.462D-02 0.150D-02 0.303D-01
 Coeff:      0.142D-01-0.350D-01-0.403D-01 0.846D-01 0.166D+00 0.681D-02
 Coeff:     -0.485D+00-0.622D-01 0.508D+00 0.820D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=3.50D-06 DE= 3.55D-11 OVMax= 1.03D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.18D-09    CP:  1.00D+00  1.09D+00  1.07D+00  5.87D-01  2.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.33D+00  2.73D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  1.42D+00
 E= -2747.58551770751     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.02D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58551770754     IErMin=17 ErrMin= 2.02D-09
 ErrMax= 2.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 1.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-06-0.631D-05 0.139D-03 0.611D-04-0.472D-03-0.225D-02
 Coeff-Com:  0.224D-02 0.288D-02-0.891D-03-0.123D-01-0.126D-02 0.475D-01
 Coeff-Com:  0.397D-01-0.751D-01-0.889D-01 0.415D-01 0.105D+01
 Coeff:     -0.416D-06-0.631D-05 0.139D-03 0.611D-04-0.472D-03-0.225D-02
 Coeff:      0.224D-02 0.288D-02-0.891D-03-0.123D-01-0.126D-02 0.475D-01
 Coeff:      0.397D-01-0.751D-01-0.889D-01 0.415D-01 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.79D-09 MaxDP=1.66D-06 DE=-1.27D-11 OVMax= 1.17D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.26D-09    CP:  1.00D+00  1.09D+00  1.07D+00  5.87D-01  2.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.32D+00  2.69D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.53D+00  1.46D+00
 E= -2747.58551770756     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.94D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58551770756     IErMin=18 ErrMin= 1.94D-09
 ErrMax= 1.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-15 BMatP= 1.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.38D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.39D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.45D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.189D-04-0.166D-03-0.742D-03 0.766D-03 0.116D-02 0.737D-04
 Coeff-Com: -0.567D-02-0.645D-02 0.109D-01 0.358D-01-0.121D-01-0.583D-01
 Coeff-Com: -0.684D-01 0.213D+00 0.890D+00
 Coeff:     -0.189D-04-0.166D-03-0.742D-03 0.766D-03 0.116D-02 0.737D-04
 Coeff:     -0.567D-02-0.645D-02 0.109D-01 0.358D-01-0.121D-01-0.583D-01
 Coeff:     -0.684D-01 0.213D+00 0.890D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.94D-09 MaxDP=4.38D-07 DE=-4.46D-11 OVMax= 4.10D-08

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58551771     A.U. after   18 cycles
            NFock= 18  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739150292970D+03 PE=-9.663945589903D+03 EE= 2.598748150705D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 22:42:57 2021, MaxMem=  4294967296 cpu:      3171.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13498654D+03


 **** Warning!!: The largest beta MO coefficient is  0.13610118D+03

 Leave Link  801 at Thu Jul 15 22:42:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 22:42:59 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 22:43:00 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 22:47:46 2021, MaxMem=  4294967296 cpu:      4354.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.33D+00 5.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-03 6.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.45D-05 5.55D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-07 4.68D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-09 6.41D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-13 3.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.89D-15 3.77D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.70D-15 1.21D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.99 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 23:07:53 2021, MaxMem=  4294967296 cpu:     18428.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 23:08:10 2021, MaxMem=  4294967296 cpu:       251.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 23:08:10 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 23:12:05 2021, MaxMem=  4294967296 cpu:      3542.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.73713870D-01 5.54550156D+00-4.86767311D+00
 Polarizability= 1.69295517D+02-2.20225274D+00 1.61254788D+02
                -4.45682881D+00-5.07977208D+00 1.34414407D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006501   -0.000010858    0.000005407
      2        6          -0.000006128   -0.000008490   -0.000003021
      3        1          -0.000002935   -0.000009961    0.000004183
      4        1          -0.000008148   -0.000012908    0.000006064
      5        1          -0.000003793   -0.000005027    0.000003728
      6        6           0.000001114   -0.000005197   -0.000009715
      7        8           0.000003506    0.000001737   -0.000012473
      8        8          -0.000005404   -0.000008957   -0.000011743
      9        1          -0.000008822   -0.000007438   -0.000011773
     10        7          -0.000002943   -0.000004840   -0.000005650
     11        1          -0.000003772   -0.000013983   -0.000008842
     12        1          -0.000006505   -0.000014634   -0.000011702
     13        1          -0.000006251   -0.000006615   -0.000000606
     14        1          -0.000001537   -0.000000501    0.000009263
     15        6           0.000003470    0.000001992    0.000004490
     16        1           0.000003526    0.000007231    0.000004946
     17        1           0.000004621    0.000009351    0.000014169
     18        6           0.000004342    0.000010564    0.000009664
     19        1           0.000005683    0.000006462   -0.000009551
     20        8           0.000003922    0.000006020    0.000006223
     21        6           0.000001783    0.000010424    0.000013709
     22        7           0.000002876    0.000004058   -0.000008044
     23        1           0.000000190   -0.000002565   -0.000004961
     24        8           0.000003682    0.000011542    0.000015904
     25        1           0.000007781    0.000015299    0.000006406
     26        1           0.000002643    0.000013819    0.000020952
     27       29           0.000004264    0.000001755   -0.000007918
     28       17           0.000009336    0.000011721   -0.000019109
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020952 RMS     0.000008358
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 15 23:12:06 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000027303 RMS     0.000004780
 Search for a local minimum.
 Step number  49 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47796D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.32D-07 DEPred=-2.92D-07 R= 2.50D+00
 Trust test= 2.50D+00 RLast= 9.93D-03 DXMaxT set to 7.88D-02
 ITU=  0 -1  0  0 -1  0 -1  0  0  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0  1
 ITU=  1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00062   0.00129   0.00216   0.00242   0.00290
     Eigenvalues ---    0.00419   0.00641   0.01217   0.01346   0.01579
     Eigenvalues ---    0.01814   0.02287   0.02535   0.03332   0.03819
     Eigenvalues ---    0.03956   0.04006   0.04264   0.04397   0.04554
     Eigenvalues ---    0.04688   0.04838   0.05065   0.05100   0.05201
     Eigenvalues ---    0.05527   0.05638   0.06088   0.06109   0.06563
     Eigenvalues ---    0.06952   0.07493   0.09714   0.10000   0.11227
     Eigenvalues ---    0.11753   0.12948   0.13362   0.13423   0.15219
     Eigenvalues ---    0.15629   0.16084   0.16117   0.17316   0.17407
     Eigenvalues ---    0.17554   0.18119   0.19302   0.20298   0.21775
     Eigenvalues ---    0.23158   0.23903   0.24374   0.27117   0.27738
     Eigenvalues ---    0.30457   0.31763   0.33659   0.34386   0.35857
     Eigenvalues ---    0.35921   0.36029   0.36216   0.36306   0.36449
     Eigenvalues ---    0.36911   0.37039   0.38141   0.44828   0.47479
     Eigenvalues ---    0.47856   0.49108   0.52278   0.55771   0.56493
     Eigenvalues ---    0.86504   0.86611   2.46242
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46
 RFO step:  Lambda=-1.86795609D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.6377219749D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96645    0.09551   -0.06919    0.00723
 Iteration  1 RMS(Cart)=  0.00122177 RMS(Int)=  0.00000201
 Iteration  2 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000196
 ITry= 1 IFail=0 DXMaxC= 5.05D-03 DCOld= 1.00D+10 DXMaxT= 7.88D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88899   0.00000   0.00001   0.00000   0.00001   2.88900
    R2        2.04874   0.00000   0.00000   0.00000   0.00001   2.04875
    R3        2.04960   0.00000   0.00000   0.00000   0.00000   2.04960
    R4        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
    R5        2.85607   0.00000  -0.00002   0.00000  -0.00002   2.85605
    R6        2.77882   0.00000   0.00000   0.00000   0.00000   2.77882
    R7        2.05342   0.00000  -0.00002   0.00001  -0.00001   2.05340
    R8        2.30521   0.00000   0.00001   0.00000   0.00001   2.30522
    R9        2.45971  -0.00001  -0.00001   0.00000  -0.00002   2.45970
   R10        3.80960   0.00000   0.00002   0.00003   0.00005   3.80965
   R11        1.81483   0.00000   0.00000   0.00000   0.00000   1.81483
   R12        1.91158   0.00000   0.00001   0.00000   0.00001   1.91159
   R13        1.90782   0.00000   0.00001   0.00000   0.00001   1.90782
   R14        2.05678   0.00000   0.00001   0.00000   0.00000   2.05678
   R15        2.88173   0.00000   0.00000   0.00000   0.00000   2.88172
   R16        3.87433   0.00000   0.00002  -0.00001   0.00001   3.87434
   R17        2.87609   0.00000   0.00000   0.00000   0.00000   2.87609
   R18        2.77999   0.00000  -0.00004   0.00001  -0.00003   2.77996
   R19        2.04906   0.00000   0.00000   0.00000   0.00000   2.04906
   R20        2.05157   0.00000   0.00000   0.00000   0.00000   2.05157
   R21        2.05175   0.00000   0.00000   0.00000   0.00000   2.05175
   R22        1.91280   0.00000   0.00001   0.00000   0.00001   1.91280
   R23        3.04998   0.00000   0.00004   0.00001   0.00005   3.05003
   R24        2.28782   0.00000   0.00000   0.00000   0.00000   2.28782
   R25        4.26654   0.00000   0.00028   0.00002   0.00029   4.26683
   R26        2.47994   0.00000  -0.00001   0.00001   0.00000   2.47994
   R27        1.90920   0.00000   0.00000   0.00000   0.00000   1.90920
   R28        3.86253   0.00000  -0.00009   0.00005  -0.00004   3.86248
   R29        1.81191   0.00000   0.00000   0.00000   0.00000   1.81191
   R30        4.30317   0.00000  -0.00002  -0.00002  -0.00004   4.30313
    A1        1.93836   0.00000  -0.00002  -0.00001  -0.00002   1.93833
    A2        1.90523   0.00000   0.00000   0.00001   0.00001   1.90524
    A3        1.93401   0.00000  -0.00001  -0.00002  -0.00003   1.93398
    A4        1.88263   0.00000   0.00002   0.00000   0.00001   1.88264
    A5        1.89766   0.00000   0.00002   0.00001   0.00002   1.89768
    A6        1.90500   0.00000   0.00000   0.00001   0.00000   1.90500
    A7        1.91282  -0.00001  -0.00007  -0.00003  -0.00011   1.91271
    A8        1.93893   0.00000   0.00001   0.00000   0.00001   1.93895
    A9        1.91361   0.00000  -0.00001   0.00002   0.00001   1.91362
   A10        1.86516   0.00001  -0.00006  -0.00002  -0.00007   1.86509
   A11        1.90094   0.00000   0.00009   0.00002   0.00010   1.90105
   A12        1.93144   0.00000   0.00004   0.00001   0.00005   1.93149
   A13        2.11708   0.00000  -0.00005   0.00000  -0.00005   2.11702
   A14        2.09149   0.00000   0.00001   0.00001   0.00002   2.09151
   A15        2.07411   0.00000   0.00003   0.00000   0.00003   2.07414
   A16        2.03137  -0.00001  -0.00001  -0.00001  -0.00003   2.03134
   A17        1.98724  -0.00001  -0.00007  -0.00001  -0.00008   1.98716
   A18        1.92012   0.00000  -0.00003   0.00000  -0.00003   1.92009
   A19        1.91517   0.00000  -0.00002   0.00001  -0.00001   1.91516
   A20        1.84111   0.00000  -0.00002   0.00001  -0.00002   1.84109
   A21        1.90037   0.00000  -0.00001  -0.00001  -0.00001   1.90035
   A22        2.30186   0.00000   0.00019  -0.00007   0.00011   2.30198
   A23        1.83406   0.00000  -0.00001   0.00001   0.00001   1.83407
   A24        1.87985   0.00000  -0.00001   0.00002   0.00000   1.87985
   A25        1.55291   0.00000   0.00022  -0.00009   0.00013   1.55305
   A26        1.99067   0.00000   0.00006  -0.00004   0.00002   1.99069
   A27        1.96062   0.00000   0.00003  -0.00001   0.00002   1.96064
   A28        1.87405   0.00000  -0.00040   0.00017  -0.00024   1.87381
   A29        1.89111   0.00000  -0.00007   0.00003  -0.00004   1.89107
   A30        1.90288   0.00000  -0.00001   0.00001   0.00000   1.90288
   A31        1.95718   0.00000   0.00002  -0.00002   0.00000   1.95718
   A32        1.94283   0.00000   0.00001   0.00000   0.00000   1.94283
   A33        1.86293   0.00000   0.00000   0.00000   0.00000   1.86293
   A34        1.89692   0.00000  -0.00001   0.00000  -0.00001   1.89692
   A35        1.89856   0.00000  -0.00001   0.00001   0.00000   1.89856
   A36        1.16185   0.00000  -0.00001   0.00000  -0.00001   1.16183
   A37        1.96231   0.00000  -0.00007   0.00002  -0.00006   1.96225
   A38        2.13434   0.00000  -0.00004   0.00002  -0.00002   2.13433
   A39        2.06784   0.00000   0.00002  -0.00001   0.00001   2.06785
   A40        2.08010   0.00000   0.00002  -0.00001   0.00001   2.08011
   A41        1.91097   0.00000   0.00001   0.00000   0.00001   1.91098
   A42        2.02213   0.00000  -0.00004   0.00004   0.00000   2.02214
   A43        1.78716   0.00000   0.00006  -0.00004   0.00002   1.78718
   A44        1.96535   0.00000  -0.00009   0.00000  -0.00009   1.96526
   A45        1.98491   0.00000  -0.00001   0.00001   0.00000   1.98491
   A46        1.68093   0.00001   0.00061   0.00004   0.00064   1.68158
   A47        1.62603   0.00000  -0.00010  -0.00003  -0.00015   1.62588
   A48        1.33892   0.00000  -0.00011   0.00002  -0.00009   1.33883
   A49        1.88301   0.00000   0.00012  -0.00011   0.00000   1.88301
   A50        1.61596   0.00000  -0.00003  -0.00004  -0.00007   1.61588
   A51        3.01985   0.00001   0.00050   0.00005   0.00055   3.02040
   A52        3.20831   0.00000  -0.00002  -0.00004  -0.00005   3.20826
    D1       -1.05351   0.00000  -0.00016  -0.00012  -0.00029  -1.05380
    D2       -3.11066   0.00000  -0.00006  -0.00009  -0.00014  -3.11080
    D3        1.03218   0.00000  -0.00011  -0.00011  -0.00022   1.03196
    D4       -3.12706   0.00000  -0.00017  -0.00012  -0.00030  -3.12736
    D5        1.09897   0.00000  -0.00006  -0.00009  -0.00015   1.09882
    D6       -1.04138   0.00000  -0.00011  -0.00011  -0.00023  -1.04160
    D7        1.05762   0.00000  -0.00016  -0.00013  -0.00029   1.05732
    D8       -0.99954   0.00000  -0.00005  -0.00009  -0.00014  -0.99968
    D9       -3.13989   0.00000  -0.00010  -0.00012  -0.00022  -3.14011
   D10       -1.79697   0.00001   0.00086   0.00002   0.00087  -1.79610
   D11        1.30977   0.00000   0.00081   0.00001   0.00083   1.31060
   D12        0.30565   0.00000   0.00080  -0.00001   0.00079   0.30644
   D13       -2.87079   0.00000   0.00075  -0.00001   0.00074  -2.87005
   D14        2.39277   0.00001   0.00086   0.00000   0.00086   2.39363
   D15       -0.78367   0.00000   0.00081   0.00000   0.00081  -0.78286
   D16       -2.57861  -0.00001  -0.00074  -0.00016  -0.00091  -2.57952
   D17       -0.56048   0.00000  -0.00080  -0.00015  -0.00095  -0.56143
   D18        1.61873   0.00000  -0.00063  -0.00012  -0.00074   1.61799
   D19       -2.64632   0.00001  -0.00069  -0.00010  -0.00079  -2.64711
   D20       -0.44860   0.00000  -0.00072  -0.00013  -0.00085  -0.44945
   D21        1.56953   0.00000  -0.00078  -0.00011  -0.00089   1.56864
   D22       -0.02849  -0.00003  -0.00064   0.00014  -0.00050  -0.02899
   D23       -3.13558  -0.00002  -0.00059   0.00014  -0.00045  -3.13603
   D24        0.07297   0.00000   0.00018  -0.00014   0.00004   0.07301
   D25       -3.10262   0.00000   0.00013  -0.00014  -0.00001  -3.10263
   D26        1.53418  -0.00003  -0.00047  -0.00031  -0.00078   1.53340
   D27       -2.85709  -0.00002  -0.00032  -0.00042  -0.00074  -2.85783
   D28       -1.13461   0.00000  -0.00002  -0.00002  -0.00004  -1.13465
   D29        0.92455   0.00000  -0.00002  -0.00002  -0.00004   0.92451
   D30        3.05609   0.00000  -0.00001  -0.00002  -0.00004   3.05606
   D31        1.21107   0.00000   0.00028  -0.00014   0.00014   1.21121
   D32       -3.01295   0.00000   0.00029  -0.00015   0.00014  -3.01281
   D33       -0.88141   0.00000   0.00029  -0.00015   0.00015  -0.88126
   D34        3.10665   0.00000  -0.00005  -0.00001  -0.00006   3.10659
   D35       -1.11737   0.00000  -0.00005  -0.00001  -0.00006  -1.11743
   D36        1.01417   0.00000  -0.00004  -0.00001  -0.00005   1.01412
   D37        0.94605   0.00000  -0.00003  -0.00001  -0.00004   0.94601
   D38        3.00522   0.00000  -0.00002  -0.00001  -0.00004   3.00518
   D39       -1.14643   0.00000  -0.00001  -0.00002  -0.00003  -1.14646
   D40        0.02729   0.00000   0.00095  -0.00043   0.00052   0.02780
   D41       -1.97558   0.00000   0.00066  -0.00030   0.00036  -1.97522
   D42        2.30159   0.00000   0.00057  -0.00025   0.00033   2.30192
   D43        1.75624   0.00000  -0.00030   0.00020  -0.00010   1.75613
   D44       -1.33929   0.00000  -0.00026   0.00017  -0.00009  -1.33938
   D45       -2.44706   0.00000  -0.00028   0.00018  -0.00010  -2.44716
   D46        0.74060   0.00000  -0.00024   0.00015  -0.00009   0.74051
   D47       -0.75681   0.00000  -0.00019   0.00014  -0.00006  -0.75687
   D48        2.43085   0.00000  -0.00015   0.00010  -0.00005   2.43080
   D49       -0.24944   0.00000  -0.00025   0.00016  -0.00009  -0.24953
   D50        2.93822   0.00000  -0.00021   0.00013  -0.00008   2.93814
   D51        0.66905   0.00000   0.00072  -0.00035   0.00038   0.66943
   D52       -1.57648   0.00000   0.00086  -0.00037   0.00049  -1.57599
   D53       -1.42357   0.00000   0.00072  -0.00034   0.00038  -1.42319
   D54        2.61408   0.00000   0.00086  -0.00037   0.00050   2.61457
   D55        2.64454   0.00000   0.00068  -0.00031   0.00037   2.64491
   D56        0.39900   0.00000   0.00082  -0.00033   0.00048   0.39949
   D57       -0.00342   0.00000  -0.00034   0.00007  -0.00027  -0.00369
   D58        3.09179   0.00000  -0.00038   0.00010  -0.00028   3.09151
   D59       -2.89652   0.00000   0.00058  -0.00024   0.00035  -2.89617
   D60        0.17835   0.00000   0.00060  -0.00020   0.00040   0.17875
   D61        1.72167   0.00000   0.00050  -0.00020   0.00029   1.72196
   D62       -0.04880   0.00000   0.00000  -0.00002  -0.00002  -0.04882
   D63        3.13740   0.00000   0.00004  -0.00005  -0.00001   3.13739
   D64       -0.31856   0.00000  -0.00075   0.00029  -0.00047  -0.31902
   D65       -2.19956  -0.00001  -0.00088   0.00039  -0.00049  -2.20005
   D66        1.76913   0.00000  -0.00069   0.00027  -0.00042   1.76871
   D67       -0.11188   0.00000  -0.00082   0.00037  -0.00045  -0.11232
   D68       -2.53719   0.00000  -0.00066   0.00026  -0.00040  -2.53760
   D69        1.86498   0.00000  -0.00079   0.00036  -0.00043   1.86456
         Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.005052     0.001800     NO 
 RMS     Displacement     0.001222     0.001200     NO 
 Predicted change in Energy=-7.999995D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 15 23:12:12 2021, MaxMem=  4294967296 cpu:        97.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.899634    2.089535    1.281071
      2          6           0       -4.009253    1.037937    1.290444
      3          1           0       -1.953438    1.660220    1.590565
      4          1           0       -3.151517    2.879111    1.980704
      5          1           0       -2.781225    2.516230    0.290307
      6          6           0       -3.658319   -0.077588    0.333023
      7          8           0       -4.184637   -0.159829   -0.764387
      8          8           0       -2.750260   -0.950608    0.660847
      9          1           0       -2.408397   -0.839701    1.551426
     10          7           0       -5.283819    1.609368    0.830790
     11          1           0       -4.112553    0.624828    2.290146
     12          1           0       -6.056097    1.156457    1.301675
     13          1           0       -5.337699    2.581385    1.098232
     14          1           0       -6.036125    4.604988   -0.791566
     15          6           0       -6.089539    4.129176   -1.768998
     16          1           0       -7.852451    5.166285   -2.398195
     17          1           0       -6.394989    6.052903   -2.747672
     18          6           0       -6.825916    5.056606   -2.729765
     19          1           0       -7.216152    2.566872   -2.471360
     20          8           0       -4.138411    2.761864   -2.041249
     21          6           0       -4.643191    3.856248   -2.156223
     22          7           0       -6.775579    2.838667   -1.601535
     23          1           0       -7.525144    2.939783   -0.931725
     24          8           0       -3.909371    4.857954   -2.580838
     25          1           0       -6.827294    4.658174   -3.739754
     26          1           0       -4.387858    5.686291   -2.646020
     27         29           0       -5.573296    1.235519   -1.198908
     28         17           0       -6.417785    0.034236   -2.939315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528791   0.000000
     3  H    1.084152   2.168798   0.000000
     4  H    1.084602   2.145249   1.753082   0.000000
     5  H    1.085220   2.166490   1.763138   1.768118   0.000000
     6  C    2.484113   1.511359   2.740074   3.422538   2.738432
     7  O    3.300722   2.384897   3.719761   4.223507   3.200505
     8  O    3.106358   2.436343   2.883699   4.070599   3.486721
     9  H    2.982420   2.481204   2.541284   3.816551   3.604399
    10  N    2.473388   1.470487   3.416325   2.735189   2.716154
    11  H    2.152852   1.086615   2.494639   2.470047   3.057644
    12  H    3.291552   2.050303   4.143554   3.444590   3.687361
    13  H    2.493893   2.045469   3.541773   2.376297   2.681892
    14  H    4.523373   4.600743   5.569070   4.357189   4.015935
    15  C    4.861949   4.821155   5.872796   4.924926   4.217496
    16  H    6.894475   6.739398   7.937320   6.819436   6.322038
    17  H    6.645040   6.866440   7.605481   6.553671   5.898870
    18  C    6.348701   6.343924   7.344503   6.358554   5.651006
    19  H    5.739418   5.174265   6.709502   6.036525   5.224744
    20  O    3.608934   3.753504   4.379246   4.142923   2.708956
    21  C    4.239841   4.497140   5.108398   4.504892   3.353815
    22  N    4.888105   4.388478   5.901804   5.095871   4.431467
    23  H    5.197569   4.573461   6.248450   5.254953   4.917064
    24  O    4.857783   5.439608   5.608189   5.029695   3.872965
    25  H    6.872634   6.808110   7.820134   7.028516   6.099179
    26  H    5.529332   6.102974   6.331216   5.551160   4.610052
    27  Cu   3.745411   2.946547   4.589651   4.321613   3.413743
    28  Cl   5.866285   4.969840   6.564605   6.555029   5.460341
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219870   0.000000
     8  O    1.301616   2.171189   0.000000
     9  H    1.904633   2.996705   0.960365   0.000000
    10  N    2.394962   2.623518   3.605728   3.845166   0.000000
    11  H    2.128390   3.154528   2.644325   2.365312   2.114451
    12  H    2.865396   3.082788   3.972272   4.165662   1.011570
    13  H    3.236664   3.509010   4.400127   4.526590   1.009577
    14  H    5.370771   5.111970   6.615970   6.949436   3.488803
    15  C    5.293976   4.799319   6.546689   7.018957   3.709112
    16  H    7.249034   6.670058   8.532671   9.017155   5.447556
    17  H    7.386675   6.886009   8.599489   9.048930   5.812494
    18  C    6.765670   6.168490   8.012106   8.521121   5.190286
    19  H    5.245561   4.420265   6.490576   7.134568   3.943973
    20  O    3.732311   3.188857   4.796951   5.373223   3.299821
    21  C    4.758296   4.275085   5.884295   6.386932   3.792245
    22  N    4.686616   4.050281   5.973288   6.522563   3.106884
    23  H    5.065220   4.560108   6.361678   6.828736   3.146427
    24  O    5.737001   5.343539   6.752144   7.196652   4.907303
    25  H    7.004095   6.248968   8.212547   8.817588   5.706786
    26  H    6.529106   6.144833   7.593782   8.007833   5.432518
    27  Cu   2.781762   2.015980   4.025838   4.678403   2.084042
    28  Cl   4.281980   3.123288   5.232765   6.083232   4.240355
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.244341   0.000000
    13  H    2.598028   1.608696   0.000000
    14  H    5.388762   4.034157   2.855540   0.000000
    15  C    5.715380   4.274015   3.343939   1.088403   0.000000
    16  H    7.522779   5.744096   5.023016   2.489046   2.139940
    17  H    7.749394   6.362958   5.287748   2.459997   2.179869
    18  C    7.225130   5.661827   4.795318   2.141108   1.524943
    19  H    6.006313   4.191753   4.033707   2.892765   2.050211
    20  O    4.829966   4.174924   3.365592   2.925771   2.398034
    21  C    5.522123   4.608929   3.563579   2.088819   1.521959
    22  N    5.209412   3.431634   3.069599   2.079118   1.471091
    23  H    5.233091   3.213475   3.005677   2.238242   2.043683
    24  O    6.456556   5.777838   4.556144   2.790800   2.437896
    25  H    7.745798   6.186499   5.471568   3.052963   2.169793
    26  H    7.075304   6.235921   4.956013   2.706474   2.467691
    27  Cu   3.831476   2.547992   2.672773   3.425414   2.994121
    28  Cl   5.745446   4.401840   4.894522   5.064610   4.271525
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741385   0.000000
    18  C    1.084317   1.085645   0.000000
    19  H    2.677158   3.592084   2.533345   0.000000
    20  O    4.438778   4.052421   3.600358   3.113762   0.000000
    21  C    3.474780   2.871220   2.556189   2.895157   1.210660
    22  N    2.685540   3.433626   2.488914   1.012212   2.674679
    23  H    2.686070   3.777092   2.864055   1.614007   3.568286
    24  O    3.959331   2.762975   2.927093   4.024406   2.176513
    25  H    1.763208   1.765328   1.085738   2.476606   3.702837
    26  H    3.512155   2.042869   2.519453   4.214325   2.996706
    27  Cu   4.699336   5.126504   4.302707   2.467917   2.257911
    28  Cl   5.356212   6.021761   5.043282   2.696408   3.666337
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426980   0.000000
    23  H    3.262661   1.010306   0.000000
    24  O    1.312328   3.640289   4.412795   0.000000
    25  H    2.814420   2.808070   3.365247   3.145992   0.000000
    26  H    1.911585   3.860198   4.508290   0.958823   2.864285
    27  Cu   2.941049   2.043937   2.604922   4.219053   4.443307
    28  Cl   4.286047   3.127700   3.701199   5.448753   4.710542
                   26         27         28
    26  H    0.000000
    27  Cu   4.827916   0.000000
    28  Cl   6.012684   2.277117   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.74D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.025417    2.491376   -0.114636
      2          6           0       -2.322420    1.159677   -0.804251
      3          1           0       -2.901186    2.865658    0.403368
      4          1           0       -1.742580    3.224256   -0.862466
      5          1           0       -1.216980    2.382979    0.601172
      6          6           0       -2.737230    0.136153    0.227513
      7          8           0       -1.965661   -0.728719    0.607987
      8          8           0       -3.925927    0.193173    0.754724
      9          1           0       -4.484749    0.878227    0.379596
     10          7           0       -1.123864    0.630629   -1.472012
     11          1           0       -3.132385    1.289977   -1.516788
     12          1           0       -1.388675    0.114323   -2.300612
     13          1           0       -0.552146    1.394632   -1.801683
     14          1           0        2.244695    1.507706   -1.236881
     15          6           0        2.469323    0.690571   -0.553905
     16          1           0        4.300641    0.131416   -1.509394
     17          1           0        4.523181    1.381852   -0.318048
     18          6           0        3.977684    0.467536   -0.530382
     19          1           0        2.208794   -1.336850   -0.712183
     20          8           0        0.823995    0.702078    1.190610
     21          6           0        1.884765    1.120501    0.783933
     22          7           0        1.735841   -0.496460   -1.019809
     23          1           0        1.748707   -0.525841   -2.029606
     24          8           0        2.534013    2.014349    1.492254
     25          1           0        4.254272   -0.283006    0.203792
     26          1           0        3.365021    2.288022    1.099992
     27         29           0       -0.141731   -0.743022   -0.250648
     28         17           0        0.316952   -2.855695    0.464532
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6845212      0.3893031      0.2995204
 Leave Link  202 at Thu Jul 15 23:12:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.4887913556 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2152
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.36D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.51%
 GePol: Cavity surface area                          =    290.527 Ang**2
 GePol: Cavity volume                                =    304.585 Ang**3
 Leave Link  301 at Thu Jul 15 23:12:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.77D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 15 23:12:14 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 15 23:12:14 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30796.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000019    0.000045    0.000141 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 15 23:12:18 2021, MaxMem=  4294967296 cpu:        48.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13893312.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2144.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for   1810    648.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2139.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.98D-12 for    832    809.
 E= -2747.58551395559    
 DIIS: error= 2.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58551395559     IErMin= 1 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 7.17D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.471 Goal=   None    Shift=    0.000
 RMSDP=5.46D-05 MaxDP=5.00D-03              OVMax= 3.70D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.87D-05    CP:  1.00D+00
 E= -2747.58551693823     Delta-E=       -0.000002982638 Rises=F Damp=F
 DIIS: error= 7.12D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58551693823     IErMin= 2 ErrMin= 7.12D-06
 ErrMax= 7.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 7.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.101D+01
 Coeff:     -0.113D-01 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.48D-06 MaxDP=2.96D-04 DE=-2.98D-06 OVMax= 1.23D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  1.00D+00  1.03D+00
 E= -2747.58551705087     Delta-E=       -0.000000112645 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58551705087     IErMin= 3 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 2.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-02 0.247D-02 0.100D+01
 Coeff:     -0.229D-02 0.247D-02 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.05D-06 MaxDP=7.05D-04 DE=-1.13D-07 OVMax= 4.75D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.58D-06    CP:  1.00D+00  1.10D+00  7.46D-01
 E= -2747.58551705876     Delta-E=       -0.000000007889 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58551705876     IErMin= 3 ErrMin= 1.88D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.128D+00 0.570D+00 0.558D+00
 Coeff:      0.118D-03-0.128D+00 0.570D+00 0.558D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=3.55D-04 DE=-7.89D-09 OVMax= 1.62D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.58D-07    CP:  1.00D+00  1.06D+00  1.02D+00  5.60D-01
 E= -2747.58551706370     Delta-E=       -0.000000004940 Rises=F Damp=F
 DIIS: error= 8.95D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58551706370     IErMin= 5 ErrMin= 8.95D-07
 ErrMax= 8.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.561D-01 0.183D+00 0.233D+00 0.640D+00
 Coeff:      0.195D-03-0.561D-01 0.183D+00 0.233D+00 0.640D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.89D-07 MaxDP=8.81D-05 DE=-4.94D-09 OVMax= 1.23D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.51D-07    CP:  1.00D+00  1.07D+00  9.81D-01  6.59D-01  7.43D-01
 E= -2747.58551706462     Delta-E=       -0.000000000919 Rises=F Damp=F
 DIIS: error= 8.70D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58551706462     IErMin= 6 ErrMin= 8.70D-07
 ErrMax= 8.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-10 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.282D-01-0.147D+00-0.133D+00 0.221D+00 0.103D+01
 Coeff:      0.195D-04 0.282D-01-0.147D+00-0.133D+00 0.221D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.91D-07 MaxDP=7.04D-05 DE=-9.19D-10 OVMax= 2.28D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00  1.07D+00  9.99D-01  6.54D-01  1.04D+00
                    CP:  1.66D+00
 E= -2747.58551706605     Delta-E=       -0.000000001428 Rises=F Damp=F
 DIIS: error= 7.76D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58551706605     IErMin= 7 ErrMin= 7.76D-07
 ErrMax= 7.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-10 BMatP= 7.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-04 0.317D-01-0.120D+00-0.137D+00-0.169D+00 0.368D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.678D-04 0.317D-01-0.120D+00-0.137D+00-0.169D+00 0.368D+00
 Coeff:      0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.56D-07 MaxDP=7.60D-05 DE=-1.43D-09 OVMax= 2.40D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00  1.07D+00  9.64D-01  7.25D-01  1.16D+00
                    CP:  2.50D+00  1.62D+00
 E= -2747.58551706710     Delta-E=       -0.000000001050 Rises=F Damp=F
 DIIS: error= 6.44D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58551706710     IErMin= 8 ErrMin= 6.44D-07
 ErrMax= 6.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 4.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-04-0.131D-01 0.874D-01 0.663D-01-0.256D+00-0.813D+00
 Coeff-Com:  0.346D+00 0.158D+01
 Coeff:     -0.453D-04-0.131D-01 0.874D-01 0.663D-01-0.256D+00-0.813D+00
 Coeff:      0.346D+00 0.158D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.25D-07 MaxDP=1.12D-04 DE=-1.05D-09 OVMax= 4.28D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  1.00D+00  1.07D+00  9.42D-01  7.86D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00
 E= -2747.58551706856     Delta-E=       -0.000000001458 Rises=F Damp=F
 DIIS: error= 4.61D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58551706856     IErMin= 9 ErrMin= 4.61D-07
 ErrMax= 4.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 3.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.454D-04-0.453D-01 0.197D+00 0.199D+00 0.612D-02-0.996D+00
 Coeff-Com: -0.873D+00 0.111D+01 0.141D+01
 Coeff:      0.454D-04-0.453D-01 0.197D+00 0.199D+00 0.612D-02-0.996D+00
 Coeff:     -0.873D+00 0.111D+01 0.141D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.56D-04 DE=-1.46D-09 OVMax= 6.00D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.00D+00  1.08D+00  8.94D-01  9.03D-01  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58551706978     Delta-E=       -0.000000001228 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551706978     IErMin=10 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04-0.135D-01 0.468D-01 0.559D-01 0.783D-01-0.114D+00
 Coeff-Com: -0.459D+00-0.565D-01 0.529D+00 0.932D+00
 Coeff:      0.319D-04-0.135D-01 0.468D-01 0.559D-01 0.783D-01-0.114D+00
 Coeff:     -0.459D+00-0.565D-01 0.529D+00 0.932D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=5.53D-05 DE=-1.23D-09 OVMax= 2.15D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.00D+00  1.08D+00  8.77D-01  9.45D-01  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2747.58551706984     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551706984     IErMin=11 ErrMin= 5.62D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-06 0.338D-02-0.170D-01-0.149D-01 0.886D-02 0.118D+00
 Coeff-Com:  0.186D-01-0.143D+00-0.943D-01 0.172D+00 0.949D+00
 Coeff:      0.295D-06 0.338D-02-0.170D-01-0.149D-01 0.886D-02 0.118D+00
 Coeff:      0.186D-01-0.143D+00-0.943D-01 0.172D+00 0.949D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.55D-05 DE=-5.73D-11 OVMax= 3.73D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00  1.08D+00  8.72D-01  9.57D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.15D+00
 E= -2747.58551706982     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.63D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58551706984     IErMin=12 ErrMin= 3.63D-08
 ErrMax= 3.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-05 0.240D-02-0.994D-02-0.101D-01-0.549D-02 0.501D-01
 Coeff-Com:  0.467D-01-0.376D-01-0.801D-01-0.370D-01 0.314D+00 0.767D+00
 Coeff:     -0.301D-05 0.240D-02-0.994D-02-0.101D-01-0.549D-02 0.501D-01
 Coeff:      0.467D-01-0.376D-01-0.801D-01-0.370D-01 0.314D+00 0.767D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=2.16D-06 DE= 1.55D-11 OVMax= 7.71D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.81D-09    CP:  1.00D+00  1.08D+00  8.71D-01  9.58D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.19D+00  1.26D+00
 E= -2747.58551706982     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58551706984     IErMin=13 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-06-0.165D-02 0.846D-02 0.746D-02-0.662D-02-0.571D-01
 Coeff-Com: -0.102D-01 0.773D-01 0.452D-01-0.986D-01-0.489D+00 0.750D-01
 Coeff-Com:  0.145D+01
 Coeff:     -0.382D-06-0.165D-02 0.846D-02 0.746D-02-0.662D-02-0.571D-01
 Coeff:     -0.102D-01 0.773D-01 0.452D-01-0.986D-01-0.489D+00 0.750D-01
 Coeff:      0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.70D-06 DE= 9.09D-12 OVMax= 1.10D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.63D-09    CP:  1.00D+00  1.08D+00  8.69D-01  9.59D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.23D+00  1.79D+00  2.41D+00
 E= -2747.58551706988     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58551706988     IErMin=14 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-05-0.301D-02 0.127D-01 0.127D-01 0.410D-02-0.666D-01
 Coeff-Com: -0.551D-01 0.596D-01 0.100D+00 0.150D-01-0.472D+00-0.827D+00
 Coeff-Com:  0.325D+00 0.190D+01
 Coeff:      0.310D-05-0.301D-02 0.127D-01 0.127D-01 0.410D-02-0.666D-01
 Coeff:     -0.551D-01 0.596D-01 0.100D+00 0.150D-01-0.472D+00-0.827D+00
 Coeff:      0.325D+00 0.190D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.28D-08 MaxDP=6.35D-06 DE=-6.18D-11 OVMax= 2.09D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.08D+00  8.67D-01  9.61D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.30D+00  2.55D+00  3.00D+00  3.00D+00
 E= -2747.58551706986     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58551706988     IErMin=15 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 6.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-05-0.577D-03 0.171D-02 0.194D-02 0.692D-02-0.423D-02
 Coeff-Com: -0.176D-01-0.159D-01 0.258D-01 0.584D-01 0.341D-01-0.445D+00
 Coeff-Com: -0.615D+00 0.968D+00 0.100D+01
 Coeff:      0.170D-05-0.577D-03 0.171D-02 0.194D-02 0.692D-02-0.423D-02
 Coeff:     -0.176D-01-0.159D-01 0.258D-01 0.584D-01 0.341D-01-0.445D+00
 Coeff:     -0.615D+00 0.968D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=4.64D-06 DE= 1.27D-11 OVMax= 1.28D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.08D+00  8.66D-01  9.61D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.35D+00  2.87D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2747.58551706985     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 5.84D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58551706988     IErMin=16 ErrMin= 5.84D-09
 ErrMax= 5.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-14 BMatP= 2.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-06 0.130D-02-0.577D-02-0.589D-02 0.259D-02 0.299D-01
 Coeff-Com:  0.231D-01-0.416D-01-0.371D-01 0.200D-01 0.256D+00 0.209D+00
 Coeff-Com: -0.445D+00-0.495D+00 0.423D+00 0.107D+01
 Coeff:     -0.850D-06 0.130D-02-0.577D-02-0.589D-02 0.259D-02 0.299D-01
 Coeff:      0.231D-01-0.416D-01-0.371D-01 0.200D-01 0.256D+00 0.209D+00
 Coeff:     -0.445D+00-0.495D+00 0.423D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.72D-06 DE= 1.91D-11 OVMax= 7.29D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.49D-09    CP:  1.00D+00  1.08D+00  8.66D-01  9.60D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.38D+00  2.86D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.81D+00
 E= -2747.58551706985     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.81D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58551706988     IErMin=17 ErrMin= 1.81D-09
 ErrMax= 1.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-15 BMatP= 8.90D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-06 0.320D-03-0.129D-02-0.141D-02-0.283D-03 0.511D-02
 Coeff-Com:  0.805D-02-0.572D-02-0.106D-01-0.507D-02 0.438D-01 0.100D+00
 Coeff-Com:  0.682D-02-0.224D+00-0.813D-01 0.201D+00 0.965D+00
 Coeff:     -0.403D-06 0.320D-03-0.129D-02-0.141D-02-0.283D-03 0.511D-02
 Coeff:      0.805D-02-0.572D-02-0.106D-01-0.507D-02 0.438D-01 0.100D+00
 Coeff:      0.682D-02-0.224D+00-0.813D-01 0.201D+00 0.965D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.80D-09 MaxDP=8.01D-07 DE=-7.28D-12 OVMax= 1.22D-07

 Error on total polarization charges =  0.01469
 SCF Done:  E(UBHandHLYP) =  -2747.58551707     A.U. after   17 cycles
            NFock= 17  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739150406070D+03 PE=-9.663999128846D+03 EE= 2.598774414350D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 15 23:15:06 2021, MaxMem=  4294967296 cpu:      2619.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13506755D+03


 **** Warning!!: The largest beta MO coefficient is  0.13612410D+03

 Leave Link  801 at Thu Jul 15 23:15:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 15 23:15:08 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 15 23:15:08 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 15 23:20:15 2021, MaxMem=  4294967296 cpu:      4571.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.33D+00 5.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-03 6.32D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.46D-05 5.56D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.68D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-09 6.41D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-11 4.60D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-13 3.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.69D-15 3.74D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.18D-15 8.69D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 7.14D-16 1.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.79D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.99 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 15 23:41:33 2021, MaxMem=  4294967296 cpu:     19215.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 15 23:41:48 2021, MaxMem=  4294967296 cpu:       220.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 15 23:41:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 15 23:45:43 2021, MaxMem=  4294967296 cpu:      3561.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.76826767D-01 5.54581485D+00-4.86737841D+00
 Polarizability= 1.69296223D+02-2.19689070D+00 1.61266568D+02
                -4.45795487D+00-5.08222912D+00 1.34400363D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006366   -0.000011553    0.000005555
      2        6          -0.000005678   -0.000010255   -0.000004152
      3        1          -0.000001873   -0.000012569    0.000005605
      4        1          -0.000007960   -0.000013832    0.000005477
      5        1          -0.000002612   -0.000005173    0.000003044
      6        6           0.000000319   -0.000005794   -0.000009827
      7        8           0.000003326    0.000002993   -0.000012450
      8        8          -0.000005967   -0.000009066   -0.000011411
      9        1          -0.000010617   -0.000004392   -0.000013436
     10        7          -0.000003618   -0.000004117   -0.000004902
     11        1          -0.000002421   -0.000013167   -0.000009632
     12        1          -0.000006327   -0.000013585   -0.000011550
     13        1          -0.000004807   -0.000004834    0.000002294
     14        1          -0.000000873   -0.000002922    0.000009200
     15        6           0.000001676    0.000003966    0.000004767
     16        1           0.000003322    0.000007475    0.000005301
     17        1           0.000004415    0.000010332    0.000014520
     18        6           0.000005063    0.000010096    0.000009179
     19        1           0.000005146    0.000008476   -0.000006234
     20        8           0.000004528    0.000007073    0.000005568
     21        6           0.000002914    0.000008080    0.000010764
     22        7           0.000002646    0.000003576   -0.000005742
     23        1          -0.000000927   -0.000001368   -0.000004497
     24        8           0.000003725    0.000011134    0.000015713
     25        1           0.000007686    0.000015215    0.000005725
     26        1           0.000002294    0.000011499    0.000019860
     27       29           0.000003554    0.000001094   -0.000009524
     28       17           0.000009430    0.000011616   -0.000019216
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019860 RMS     0.000008239
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 15 23:45:43 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000029259 RMS     0.000005436
 Search for a local minimum.
 Step number  50 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54361D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.38D-07 DEPred=-8.00D-08 R=-7.97D+00
 Trust test=-7.97D+00 RLast= 3.87D-03 DXMaxT set to 5.00D-02
 ITU= -1  0 -1  0  0 -1  0 -1  0  0  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  1  0 -1  0  0  0  0 -1  0  0  0 -1  1  0  0  0  0
 ITU=  1  1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00051   0.00125   0.00217   0.00242   0.00285
     Eigenvalues ---    0.00418   0.00639   0.01218   0.01342   0.01577
     Eigenvalues ---    0.01816   0.02286   0.02532   0.03331   0.03819
     Eigenvalues ---    0.03957   0.04011   0.04266   0.04395   0.04555
     Eigenvalues ---    0.04688   0.04851   0.05061   0.05090   0.05203
     Eigenvalues ---    0.05521   0.05633   0.06087   0.06101   0.06546
     Eigenvalues ---    0.06949   0.07490   0.09705   0.10001   0.11230
     Eigenvalues ---    0.11753   0.12994   0.13365   0.13447   0.15228
     Eigenvalues ---    0.15631   0.16084   0.16117   0.17248   0.17411
     Eigenvalues ---    0.17554   0.18118   0.19300   0.20300   0.21764
     Eigenvalues ---    0.23155   0.23908   0.24392   0.27094   0.27738
     Eigenvalues ---    0.30459   0.31748   0.33653   0.34388   0.35852
     Eigenvalues ---    0.35920   0.36029   0.36217   0.36301   0.36449
     Eigenvalues ---    0.36912   0.37040   0.38142   0.44806   0.47474
     Eigenvalues ---    0.47854   0.49108   0.52256   0.55763   0.56493
     Eigenvalues ---    0.86500   0.86597   2.45965
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-1.69007219D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.6342499356D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.41121    0.59334    0.05253   -0.06426    0.00717
 Iteration  1 RMS(Cart)=  0.00042207 RMS(Int)=  0.00000194
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000194
 ITry= 1 IFail=0 DXMaxC= 1.59D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88900   0.00000   0.00000   0.00000   0.00000   2.88900
    R2        2.04875   0.00000   0.00000   0.00000   0.00000   2.04875
    R3        2.04960   0.00000   0.00000   0.00000   0.00000   2.04960
    R4        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
    R5        2.85605   0.00000  -0.00001   0.00000  -0.00001   2.85604
    R6        2.77882   0.00000   0.00000   0.00000   0.00000   2.77882
    R7        2.05340   0.00000  -0.00001   0.00001  -0.00001   2.05340
    R8        2.30522   0.00000   0.00000   0.00000   0.00000   2.30522
    R9        2.45970  -0.00001   0.00000   0.00000  -0.00001   2.45969
   R10        3.80965  -0.00001  -0.00001   0.00002   0.00001   3.80966
   R11        1.81483   0.00000   0.00000   0.00000   0.00000   1.81483
   R12        1.91159   0.00000   0.00000   0.00000   0.00000   1.91159
   R13        1.90782   0.00001   0.00000   0.00000   0.00000   1.90783
   R14        2.05678   0.00000   0.00000   0.00000   0.00000   2.05678
   R15        2.88172   0.00000   0.00000   0.00000   0.00000   2.88172
   R16        3.87434   0.00000   0.00001   0.00000   0.00000   3.87434
   R17        2.87609   0.00000   0.00001   0.00000   0.00000   2.87609
   R18        2.77996   0.00000  -0.00002   0.00001  -0.00001   2.77995
   R19        2.04906   0.00000   0.00000   0.00000   0.00000   2.04906
   R20        2.05157   0.00000   0.00000   0.00000   0.00000   2.05157
   R21        2.05175   0.00000   0.00000   0.00000   0.00000   2.05175
   R22        1.91280   0.00000   0.00001  -0.00001   0.00000   1.91280
   R23        3.05003   0.00000   0.00001   0.00000   0.00001   3.05004
   R24        2.28782   0.00000   0.00000   0.00000   0.00000   2.28781
   R25        4.26683   0.00000   0.00007   0.00000   0.00008   4.26691
   R26        2.47994   0.00000   0.00000   0.00001   0.00000   2.47994
   R27        1.90920   0.00000   0.00000   0.00000   0.00000   1.90920
   R28        3.86248   0.00000  -0.00005   0.00004  -0.00002   3.86246
   R29        1.81191   0.00000   0.00000   0.00000   0.00000   1.81191
   R30        4.30313   0.00000   0.00001  -0.00002  -0.00001   4.30312
    A1        1.93833   0.00000   0.00000  -0.00001  -0.00001   1.93832
    A2        1.90524   0.00000  -0.00001   0.00001   0.00000   1.90524
    A3        1.93398   0.00000   0.00001  -0.00001   0.00000   1.93397
    A4        1.88264   0.00000   0.00001   0.00000   0.00000   1.88264
    A5        1.89768   0.00000   0.00001   0.00001   0.00001   1.89770
    A6        1.90500   0.00000   0.00000   0.00000   0.00000   1.90500
    A7        1.91271  -0.00001   0.00000  -0.00004  -0.00004   1.91267
    A8        1.93895   0.00000   0.00000   0.00001   0.00001   1.93896
    A9        1.91362   0.00000  -0.00002   0.00002   0.00000   1.91362
   A10        1.86509   0.00001  -0.00001  -0.00001  -0.00002   1.86507
   A11        1.90105   0.00000   0.00002   0.00002   0.00003   1.90108
   A12        1.93149   0.00000   0.00001   0.00001   0.00002   1.93151
   A13        2.11702   0.00002  -0.00001   0.00000  -0.00002   2.11701
   A14        2.09151  -0.00002   0.00000   0.00000   0.00000   2.09151
   A15        2.07414   0.00000   0.00001   0.00000   0.00001   2.07415
   A16        2.03134   0.00001   0.00000  -0.00001  -0.00001   2.03133
   A17        1.98716  -0.00001  -0.00003  -0.00001  -0.00004   1.98712
   A18        1.92009   0.00000  -0.00001  -0.00001  -0.00001   1.92007
   A19        1.91516   0.00000  -0.00001   0.00001  -0.00001   1.91515
   A20        1.84109   0.00000  -0.00001   0.00001  -0.00001   1.84109
   A21        1.90035   0.00000   0.00000   0.00000   0.00000   1.90036
   A22        2.30198   0.00000   0.00010  -0.00008   0.00002   2.30200
   A23        1.83407   0.00000  -0.00001   0.00001  -0.00001   1.83406
   A24        1.87985   0.00000  -0.00002   0.00001  -0.00001   1.87985
   A25        1.55305   0.00000   0.00013  -0.00010   0.00003   1.55308
   A26        1.99069   0.00000   0.00005  -0.00004   0.00000   1.99069
   A27        1.96064   0.00000   0.00002  -0.00001   0.00001   1.96065
   A28        1.87381   0.00000  -0.00022   0.00018  -0.00005   1.87377
   A29        1.89107   0.00000  -0.00004   0.00004   0.00000   1.89107
   A30        1.90288   0.00000  -0.00001   0.00001   0.00000   1.90288
   A31        1.95718   0.00000   0.00002  -0.00002   0.00000   1.95718
   A32        1.94283   0.00000   0.00001  -0.00001   0.00000   1.94283
   A33        1.86293   0.00000  -0.00001   0.00001   0.00000   1.86293
   A34        1.89692   0.00000  -0.00001   0.00000   0.00000   1.89691
   A35        1.89856   0.00000  -0.00001   0.00001   0.00000   1.89856
   A36        1.16183   0.00000   0.00000   0.00000   0.00000   1.16183
   A37        1.96225  -0.00001  -0.00003   0.00001  -0.00002   1.96223
   A38        2.13433   0.00000  -0.00002   0.00002   0.00000   2.13433
   A39        2.06785  -0.00001   0.00001  -0.00002   0.00000   2.06784
   A40        2.08011   0.00000   0.00001  -0.00001   0.00000   2.08011
   A41        1.91098   0.00000   0.00001  -0.00001   0.00000   1.91098
   A42        2.02214   0.00000  -0.00004   0.00004  -0.00001   2.02213
   A43        1.78718   0.00000   0.00004  -0.00003   0.00002   1.78719
   A44        1.96526   0.00000  -0.00002  -0.00001  -0.00002   1.96524
   A45        1.98491   0.00000  -0.00002   0.00001   0.00000   1.98490
   A46        1.68158   0.00001   0.00023   0.00004   0.00027   1.68185
   A47        1.62588   0.00000  -0.00002  -0.00003  -0.00006   1.62582
   A48        1.33883   0.00000  -0.00003   0.00002  -0.00001   1.33882
   A49        1.88301   0.00000   0.00000  -0.00010  -0.00011   1.88290
   A50        1.61588   0.00000   0.00001  -0.00003  -0.00003   1.61586
   A51        3.02040   0.00001   0.00020   0.00007   0.00026   3.02066
   A52        3.20826   0.00000   0.00002  -0.00003   0.00000   3.20827
    D1       -1.05380   0.00000   0.00002  -0.00012  -0.00010  -1.05389
    D2       -3.11080   0.00000   0.00004  -0.00009  -0.00005  -3.11085
    D3        1.03196   0.00000   0.00003  -0.00011  -0.00008   1.03188
    D4       -3.12736   0.00000   0.00002  -0.00012  -0.00009  -3.12745
    D5        1.09882   0.00000   0.00004  -0.00008  -0.00005   1.09877
    D6       -1.04160   0.00000   0.00003  -0.00011  -0.00008  -1.04168
    D7        1.05732   0.00000   0.00003  -0.00012  -0.00009   1.05723
    D8       -0.99968   0.00000   0.00005  -0.00009  -0.00005  -0.99973
    D9       -3.14011   0.00000   0.00004  -0.00012  -0.00007  -3.14018
   D10       -1.79610   0.00000   0.00029   0.00002   0.00031  -1.79579
   D11        1.31060  -0.00001   0.00028   0.00002   0.00030   1.31090
   D12        0.30644   0.00000   0.00029   0.00000   0.00029   0.30673
   D13       -2.87005  -0.00001   0.00028   0.00000   0.00027  -2.86978
   D14        2.39363   0.00001   0.00030   0.00001   0.00032   2.39394
   D15       -0.78286   0.00000   0.00030   0.00001   0.00030  -0.78256
   D16       -2.57952   0.00000  -0.00013  -0.00016  -0.00030  -2.57982
   D17       -0.56143   0.00000  -0.00016  -0.00016  -0.00032  -0.56175
   D18        1.61799   0.00000  -0.00013  -0.00012  -0.00025   1.61774
   D19       -2.64711   0.00000  -0.00016  -0.00011  -0.00027  -2.64737
   D20       -0.44945   0.00000  -0.00015  -0.00013  -0.00029  -0.44974
   D21        1.56864   0.00000  -0.00018  -0.00012  -0.00030   1.56833
   D22       -0.02899  -0.00003  -0.00032   0.00011  -0.00021  -0.02921
   D23       -3.13603  -0.00002  -0.00031   0.00011  -0.00020  -3.13623
   D24        0.07301   0.00000   0.00014  -0.00014   0.00000   0.07301
   D25       -3.10263   0.00000   0.00013  -0.00014  -0.00001  -3.10264
   D26        1.53340  -0.00002   0.00004  -0.00026  -0.00022   1.53318
   D27       -2.85783  -0.00002   0.00005  -0.00036  -0.00031  -2.85814
   D28       -1.13465   0.00000  -0.00002  -0.00002  -0.00004  -1.13469
   D29        0.92451   0.00000  -0.00002  -0.00002  -0.00004   0.92447
   D30        3.05606   0.00000  -0.00001  -0.00002  -0.00004   3.05602
   D31        1.21121   0.00000   0.00015  -0.00015   0.00000   1.21121
   D32       -3.01281   0.00000   0.00015  -0.00015   0.00000  -3.01281
   D33       -0.88126   0.00000   0.00016  -0.00016   0.00000  -0.88126
   D34        3.10659   0.00000  -0.00003   0.00000  -0.00004   3.10655
   D35       -1.11743   0.00000  -0.00003   0.00000  -0.00004  -1.11746
   D36        1.01412   0.00000  -0.00002  -0.00001  -0.00003   1.01408
   D37        0.94601   0.00000  -0.00003  -0.00001  -0.00004   0.94597
   D38        3.00518   0.00000  -0.00003  -0.00001  -0.00004   3.00514
   D39       -1.14646   0.00000  -0.00002  -0.00002  -0.00004  -1.14650
   D40        0.02780   0.00000   0.00056  -0.00043   0.00013   0.02793
   D41       -1.97522   0.00000   0.00039  -0.00031   0.00008  -1.97514
   D42        2.30192   0.00000   0.00033  -0.00026   0.00007   2.30199
   D43        1.75613   0.00000  -0.00026   0.00021  -0.00006   1.75608
   D44       -1.33938   0.00000  -0.00023   0.00018  -0.00005  -1.33943
   D45       -2.44716   0.00000  -0.00024   0.00019  -0.00005  -2.44721
   D46        0.74051   0.00000  -0.00021   0.00016  -0.00004   0.74047
   D47       -0.75687   0.00000  -0.00019   0.00015  -0.00004  -0.75690
   D48        2.43080   0.00000  -0.00015   0.00012  -0.00003   2.43078
   D49       -0.24953   0.00000  -0.00022   0.00018  -0.00004  -0.24958
   D50        2.93814   0.00000  -0.00018   0.00015  -0.00004   2.93810
   D51        0.66943   0.00000   0.00044  -0.00035   0.00009   0.66952
   D52       -1.57599   0.00000   0.00049  -0.00036   0.00013  -1.57586
   D53       -1.42319   0.00000   0.00044  -0.00035   0.00009  -1.42310
   D54        2.61457   0.00000   0.00049  -0.00037   0.00012   2.61470
   D55        2.64491   0.00000   0.00039  -0.00032   0.00008   2.64499
   D56        0.39949   0.00000   0.00045  -0.00033   0.00012   0.39960
   D57       -0.00369   0.00000  -0.00008   0.00004  -0.00004  -0.00373
   D58        3.09151   0.00000  -0.00012   0.00007  -0.00004   3.09147
   D59       -2.89617   0.00000   0.00028  -0.00021   0.00008  -2.89609
   D60        0.17875   0.00000   0.00025  -0.00018   0.00007   0.17882
   D61        1.72196   0.00000   0.00026  -0.00018   0.00007   1.72203
   D62       -0.04882   0.00000  -0.00001   0.00000  -0.00001  -0.04883
   D63        3.13739   0.00000   0.00003  -0.00003   0.00000   3.13739
   D64       -0.31902   0.00000  -0.00038   0.00028  -0.00010  -0.31912
   D65       -2.20005   0.00000  -0.00037   0.00038   0.00001  -2.20005
   D66        1.76871   0.00000  -0.00036   0.00027  -0.00009   1.76862
   D67       -0.11232   0.00000  -0.00035   0.00037   0.00002  -0.11230
   D68       -2.53760   0.00000  -0.00034   0.00026  -0.00008  -2.53767
   D69        1.86456   0.00000  -0.00033   0.00036   0.00003   1.86459
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001591     0.001800     YES
 RMS     Displacement     0.000422     0.001200     YES
 Predicted change in Energy=-2.731795D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5288         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0842         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0846         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0852         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5114         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.4705         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0866         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.2199         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.3016         -DE/DX =    0.0                 !
 ! R10   R(7,27)                 2.016          -DE/DX =    0.0                 !
 ! R11   R(8,9)                  0.9604         -DE/DX =    0.0                 !
 ! R12   R(10,12)                1.0116         -DE/DX =    0.0                 !
 ! R13   R(10,13)                1.0096         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0884         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.5249         -DE/DX =    0.0                 !
 ! R16   R(15,19)                2.0502         -DE/DX =    0.0                 !
 ! R17   R(15,21)                1.522          -DE/DX =    0.0                 !
 ! R18   R(15,22)                1.4711         -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0843         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.0856         -DE/DX =    0.0                 !
 ! R21   R(18,25)                1.0857         -DE/DX =    0.0                 !
 ! R22   R(19,22)                1.0122         -DE/DX =    0.0                 !
 ! R23   R(19,23)                1.614          -DE/DX =    0.0                 !
 ! R24   R(20,21)                1.2107         -DE/DX =    0.0                 !
 ! R25   R(20,27)                2.2579         -DE/DX =    0.0                 !
 ! R26   R(21,24)                1.3123         -DE/DX =    0.0                 !
 ! R27   R(22,23)                1.0103         -DE/DX =    0.0                 !
 ! R28   R(22,27)                2.0439         -DE/DX =    0.0                 !
 ! R29   R(24,26)                0.9588         -DE/DX =    0.0                 !
 ! R30   R(27,28)                2.2771         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              111.0583         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.162          -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              110.8088         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.8674         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.7293         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.1486         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              109.5902         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             111.0934         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             109.6426         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             106.8619         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             108.922          -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            110.6662         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              121.2966         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              119.8345         -DE/DX =    0.0                 !
 ! A15   A(7,6,8)              118.8394         -DE/DX =    0.0                 !
 ! A16   A(6,7,27)             116.3872         -DE/DX =    0.0                 !
 ! A17   A(6,8,9)              113.8561         -DE/DX =    0.0                 !
 ! A18   A(2,10,12)            110.0128         -DE/DX =    0.0                 !
 ! A19   A(2,10,13)            109.7304         -DE/DX =    0.0                 !
 ! A20   A(12,10,13)           105.4867         -DE/DX =    0.0                 !
 ! A21   A(14,15,18)           108.8822         -DE/DX =    0.0                 !
 ! A22   A(14,15,19)           131.8936         -DE/DX =    0.0                 !
 ! A23   A(14,15,21)           105.0844         -DE/DX =    0.0                 !
 ! A24   A(14,15,22)           107.7076         -DE/DX =    0.0                 !
 ! A25   A(18,15,19)            88.983          -DE/DX =    0.0                 !
 ! A26   A(18,15,21)           114.0581         -DE/DX =    0.0                 !
 ! A27   A(18,15,22)           112.3365         -DE/DX =    0.0                 !
 ! A28   A(19,15,21)           107.3615         -DE/DX =    0.0                 !
 ! A29   A(21,15,22)           108.3505         -DE/DX =    0.0                 !
 ! A30   A(15,18,16)           109.0271         -DE/DX =    0.0                 !
 ! A31   A(15,18,17)           112.1381         -DE/DX =    0.0                 !
 ! A32   A(15,18,25)           111.316          -DE/DX =    0.0                 !
 ! A33   A(16,18,17)           106.7381         -DE/DX =    0.0                 !
 ! A34   A(16,18,25)           108.6853         -DE/DX =    0.0                 !
 ! A35   A(17,18,25)           108.7796         -DE/DX =    0.0                 !
 ! A36   A(15,19,23)            66.5682         -DE/DX =    0.0                 !
 ! A37   A(21,20,27)           112.4289         -DE/DX =    0.0                 !
 ! A38   A(15,21,20)           122.2879         -DE/DX =    0.0                 !
 ! A39   A(15,21,24)           118.4789         -DE/DX =    0.0                 !
 ! A40   A(20,21,24)           119.1814         -DE/DX =    0.0                 !
 ! A41   A(15,22,23)           109.4913         -DE/DX =    0.0                 !
 ! A42   A(15,22,27)           115.8598         -DE/DX =    0.0                 !
 ! A43   A(19,22,27)           102.3976         -DE/DX =    0.0                 !
 ! A44   A(23,22,27)           112.6012         -DE/DX =    0.0                 !
 ! A45   A(21,24,26)           113.7268         -DE/DX =    0.0                 !
 ! A46   A(7,27,20)             96.3473         -DE/DX =    0.0                 !
 ! A47   A(7,27,28)             93.1561         -DE/DX =    0.0                 !
 ! A48   A(20,27,22)            76.7092         -DE/DX =    0.0                 !
 ! A49   A(20,27,28)           107.8885         -DE/DX =    0.0                 !
 ! A50   A(22,27,28)            92.5834         -DE/DX =    0.0                 !
 ! A51   L(7,27,22,20,-1)      173.0564         -DE/DX =    0.0                 !
 ! A52   L(7,27,22,20,-2)      183.82           -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)            -60.378          -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)          -178.2359         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)            59.1269         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)           -179.1845         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)            62.9577         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           -59.6796         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)             60.5802         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)           -57.2776         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)          -179.9149         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)           -102.9087         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)             75.0918         -DE/DX =    0.0                 !
 ! D12   D(10,2,6,7)            17.5577         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,8)          -164.4418         -DE/DX =    0.0                 !
 ! D14   D(11,2,6,7)           137.1448         -DE/DX =    0.0                 !
 ! D15   D(11,2,6,8)           -44.8546         -DE/DX =    0.0                 !
 ! D16   D(1,2,10,12)         -147.7956         -DE/DX =    0.0                 !
 ! D17   D(1,2,10,13)          -32.1675         -DE/DX =    0.0                 !
 ! D18   D(6,2,10,12)           92.7039         -DE/DX =    0.0                 !
 ! D19   D(6,2,10,13)         -151.668          -DE/DX =    0.0                 !
 ! D20   D(11,2,10,12)         -25.7517         -DE/DX =    0.0                 !
 ! D21   D(11,2,10,13)          89.8764         -DE/DX =    0.0                 !
 ! D22   D(2,6,7,27)            -1.6612         -DE/DX =    0.0                 !
 ! D23   D(8,6,7,27)          -179.6812         -DE/DX =    0.0                 !
 ! D24   D(2,6,8,9)              4.183          -DE/DX =    0.0                 !
 ! D25   D(7,6,8,9)           -177.7674         -DE/DX =    0.0                 !
 ! D26   D(6,7,27,20)           87.8576         -DE/DX =    0.0                 !
 ! D27   D(6,7,27,28)         -163.7416         -DE/DX =    0.0                 !
 ! D28   D(14,15,18,16)        -65.0109         -DE/DX =    0.0                 !
 ! D29   D(14,15,18,17)         52.9706         -DE/DX =    0.0                 !
 ! D30   D(14,15,18,25)        175.0991         -DE/DX =    0.0                 !
 ! D31   D(19,15,18,16)         69.3974         -DE/DX =    0.0                 !
 ! D32   D(19,15,18,17)       -172.6211         -DE/DX =    0.0                 !
 ! D33   D(19,15,18,25)        -50.4926         -DE/DX =    0.0                 !
 ! D34   D(21,15,18,16)        177.9945         -DE/DX =    0.0                 !
 ! D35   D(21,15,18,17)        -64.0239         -DE/DX =    0.0                 !
 ! D36   D(21,15,18,25)         58.1046         -DE/DX =    0.0                 !
 ! D37   D(22,15,18,16)         54.2026         -DE/DX =    0.0                 !
 ! D38   D(22,15,18,17)        172.1841         -DE/DX =    0.0                 !
 ! D39   D(22,15,18,25)        -65.6874         -DE/DX =    0.0                 !
 ! D40   D(14,15,19,23)          1.5931         -DE/DX =    0.0                 !
 ! D41   D(18,15,19,23)       -113.1718         -DE/DX =    0.0                 !
 ! D42   D(21,15,19,23)        131.89           -DE/DX =    0.0                 !
 ! D43   D(14,15,21,20)        100.6191         -DE/DX =    0.0                 !
 ! D44   D(14,15,21,24)        -76.7408         -DE/DX =    0.0                 !
 ! D45   D(18,15,21,20)       -140.2119         -DE/DX =    0.0                 !
 ! D46   D(18,15,21,24)         42.4282         -DE/DX =    0.0                 !
 ! D47   D(19,15,21,20)        -43.3652         -DE/DX =    0.0                 !
 ! D48   D(19,15,21,24)        139.2749         -DE/DX =    0.0                 !
 ! D49   D(22,15,21,20)        -14.2971         -DE/DX =    0.0                 !
 ! D50   D(22,15,21,24)        168.343          -DE/DX =    0.0                 !
 ! D51   D(14,15,22,23)         38.3555         -DE/DX =    0.0                 !
 ! D52   D(14,15,22,27)        -90.2977         -DE/DX =    0.0                 !
 ! D53   D(18,15,22,23)        -81.5428         -DE/DX =    0.0                 !
 ! D54   D(18,15,22,27)        149.804          -DE/DX =    0.0                 !
 ! D55   D(21,15,22,23)        151.5422         -DE/DX =    0.0                 !
 ! D56   D(21,15,22,27)         22.889          -DE/DX =    0.0                 !
 ! D57   D(27,20,21,15)         -0.2116         -DE/DX =    0.0                 !
 ! D58   D(27,20,21,24)        177.1304         -DE/DX =    0.0                 !
 ! D59   D(21,20,27,7)        -165.9384         -DE/DX =    0.0                 !
 ! D60   D(21,20,27,22)         10.2416         -DE/DX =    0.0                 !
 ! D61   D(21,20,27,28)         98.6612         -DE/DX =    0.0                 !
 ! D62   D(15,21,24,26)         -2.797          -DE/DX =    0.0                 !
 ! D63   D(20,21,24,26)        179.7593         -DE/DX =    0.0                 !
 ! D64   D(15,22,27,20)        -18.2787         -DE/DX =    0.0                 !
 ! D65   D(15,22,27,28)       -126.0539         -DE/DX =    0.0                 !
 ! D66   D(19,22,27,20)        101.3394         -DE/DX =    0.0                 !
 ! D67   D(19,22,27,28)         -6.4357         -DE/DX =    0.0                 !
 ! D68   D(23,22,27,20)       -145.3935         -DE/DX =    0.0                 !
 ! D69   D(23,22,27,28)        106.8313         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    4       2.747 Angstoms.
 Leave Link  103 at Thu Jul 15 23:45:50 2021, MaxMem=  4294967296 cpu:        92.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.899634    2.089535    1.281071
      2          6           0       -4.009253    1.037937    1.290444
      3          1           0       -1.953438    1.660220    1.590565
      4          1           0       -3.151517    2.879111    1.980704
      5          1           0       -2.781225    2.516230    0.290307
      6          6           0       -3.658319   -0.077588    0.333023
      7          8           0       -4.184637   -0.159829   -0.764387
      8          8           0       -2.750260   -0.950608    0.660847
      9          1           0       -2.408397   -0.839701    1.551426
     10          7           0       -5.283819    1.609368    0.830790
     11          1           0       -4.112553    0.624828    2.290146
     12          1           0       -6.056097    1.156457    1.301675
     13          1           0       -5.337699    2.581385    1.098232
     14          1           0       -6.036125    4.604988   -0.791566
     15          6           0       -6.089539    4.129176   -1.768998
     16          1           0       -7.852451    5.166285   -2.398195
     17          1           0       -6.394989    6.052903   -2.747672
     18          6           0       -6.825916    5.056606   -2.729765
     19          1           0       -7.216152    2.566872   -2.471360
     20          8           0       -4.138411    2.761864   -2.041249
     21          6           0       -4.643191    3.856248   -2.156223
     22          7           0       -6.775579    2.838667   -1.601535
     23          1           0       -7.525144    2.939783   -0.931725
     24          8           0       -3.909371    4.857954   -2.580838
     25          1           0       -6.827294    4.658174   -3.739754
     26          1           0       -4.387858    5.686291   -2.646020
     27         29           0       -5.573296    1.235519   -1.198908
     28         17           0       -6.417785    0.034236   -2.939315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528791   0.000000
     3  H    1.084152   2.168798   0.000000
     4  H    1.084602   2.145249   1.753082   0.000000
     5  H    1.085220   2.166490   1.763138   1.768118   0.000000
     6  C    2.484113   1.511359   2.740074   3.422538   2.738432
     7  O    3.300722   2.384897   3.719761   4.223507   3.200505
     8  O    3.106358   2.436343   2.883699   4.070599   3.486721
     9  H    2.982420   2.481204   2.541284   3.816551   3.604399
    10  N    2.473388   1.470487   3.416325   2.735189   2.716154
    11  H    2.152852   1.086615   2.494639   2.470047   3.057644
    12  H    3.291552   2.050303   4.143554   3.444590   3.687361
    13  H    2.493893   2.045469   3.541773   2.376297   2.681892
    14  H    4.523373   4.600743   5.569070   4.357189   4.015935
    15  C    4.861949   4.821155   5.872796   4.924926   4.217496
    16  H    6.894475   6.739398   7.937320   6.819436   6.322038
    17  H    6.645040   6.866440   7.605481   6.553671   5.898870
    18  C    6.348701   6.343924   7.344503   6.358554   5.651006
    19  H    5.739418   5.174265   6.709502   6.036525   5.224744
    20  O    3.608934   3.753504   4.379246   4.142923   2.708956
    21  C    4.239841   4.497140   5.108398   4.504892   3.353815
    22  N    4.888105   4.388478   5.901804   5.095871   4.431467
    23  H    5.197569   4.573461   6.248450   5.254953   4.917064
    24  O    4.857783   5.439608   5.608189   5.029695   3.872965
    25  H    6.872634   6.808110   7.820134   7.028516   6.099179
    26  H    5.529332   6.102974   6.331216   5.551160   4.610052
    27  Cu   3.745411   2.946547   4.589651   4.321613   3.413743
    28  Cl   5.866285   4.969840   6.564605   6.555029   5.460341
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219870   0.000000
     8  O    1.301616   2.171189   0.000000
     9  H    1.904633   2.996705   0.960365   0.000000
    10  N    2.394962   2.623518   3.605728   3.845166   0.000000
    11  H    2.128390   3.154528   2.644325   2.365312   2.114451
    12  H    2.865396   3.082788   3.972272   4.165662   1.011570
    13  H    3.236664   3.509010   4.400127   4.526590   1.009577
    14  H    5.370771   5.111970   6.615970   6.949436   3.488803
    15  C    5.293976   4.799319   6.546689   7.018957   3.709112
    16  H    7.249034   6.670058   8.532671   9.017155   5.447556
    17  H    7.386675   6.886009   8.599489   9.048930   5.812494
    18  C    6.765670   6.168490   8.012106   8.521121   5.190286
    19  H    5.245561   4.420265   6.490576   7.134568   3.943973
    20  O    3.732311   3.188857   4.796951   5.373223   3.299821
    21  C    4.758296   4.275085   5.884295   6.386932   3.792245
    22  N    4.686616   4.050281   5.973288   6.522563   3.106884
    23  H    5.065220   4.560108   6.361678   6.828736   3.146427
    24  O    5.737001   5.343539   6.752144   7.196652   4.907303
    25  H    7.004095   6.248968   8.212547   8.817588   5.706786
    26  H    6.529106   6.144833   7.593782   8.007833   5.432518
    27  Cu   2.781762   2.015980   4.025838   4.678403   2.084042
    28  Cl   4.281980   3.123288   5.232765   6.083232   4.240355
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.244341   0.000000
    13  H    2.598028   1.608696   0.000000
    14  H    5.388762   4.034157   2.855540   0.000000
    15  C    5.715380   4.274015   3.343939   1.088403   0.000000
    16  H    7.522779   5.744096   5.023016   2.489046   2.139940
    17  H    7.749394   6.362958   5.287748   2.459997   2.179869
    18  C    7.225130   5.661827   4.795318   2.141108   1.524943
    19  H    6.006313   4.191753   4.033707   2.892765   2.050211
    20  O    4.829966   4.174924   3.365592   2.925771   2.398034
    21  C    5.522123   4.608929   3.563579   2.088819   1.521959
    22  N    5.209412   3.431634   3.069599   2.079118   1.471091
    23  H    5.233091   3.213475   3.005677   2.238242   2.043683
    24  O    6.456556   5.777838   4.556144   2.790800   2.437896
    25  H    7.745798   6.186499   5.471568   3.052963   2.169793
    26  H    7.075304   6.235921   4.956013   2.706474   2.467691
    27  Cu   3.831476   2.547992   2.672773   3.425414   2.994121
    28  Cl   5.745446   4.401840   4.894522   5.064610   4.271525
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741385   0.000000
    18  C    1.084317   1.085645   0.000000
    19  H    2.677158   3.592084   2.533345   0.000000
    20  O    4.438778   4.052421   3.600358   3.113762   0.000000
    21  C    3.474780   2.871220   2.556189   2.895157   1.210660
    22  N    2.685540   3.433626   2.488914   1.012212   2.674679
    23  H    2.686070   3.777092   2.864055   1.614007   3.568286
    24  O    3.959331   2.762975   2.927093   4.024406   2.176513
    25  H    1.763208   1.765328   1.085738   2.476606   3.702837
    26  H    3.512155   2.042869   2.519453   4.214325   2.996706
    27  Cu   4.699336   5.126504   4.302707   2.467917   2.257911
    28  Cl   5.356212   6.021761   5.043282   2.696408   3.666337
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426980   0.000000
    23  H    3.262661   1.010306   0.000000
    24  O    1.312328   3.640289   4.412795   0.000000
    25  H    2.814420   2.808070   3.365247   3.145992   0.000000
    26  H    1.911585   3.860198   4.508290   0.958823   2.864285
    27  Cu   2.941049   2.043937   2.604922   4.219053   4.443307
    28  Cl   4.286047   3.127700   3.701199   5.448753   4.710542
                   26         27         28
    26  H    0.000000
    27  Cu   4.827916   0.000000
    28  Cl   6.012684   2.277117   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.31D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.025417    2.491376   -0.114636
      2          6           0       -2.322420    1.159677   -0.804251
      3          1           0       -2.901186    2.865658    0.403368
      4          1           0       -1.742580    3.224256   -0.862466
      5          1           0       -1.216980    2.382979    0.601172
      6          6           0       -2.737230    0.136153    0.227513
      7          8           0       -1.965661   -0.728719    0.607987
      8          8           0       -3.925927    0.193173    0.754724
      9          1           0       -4.484749    0.878227    0.379596
     10          7           0       -1.123864    0.630629   -1.472012
     11          1           0       -3.132385    1.289977   -1.516788
     12          1           0       -1.388675    0.114323   -2.300612
     13          1           0       -0.552146    1.394632   -1.801683
     14          1           0        2.244695    1.507706   -1.236881
     15          6           0        2.469323    0.690571   -0.553905
     16          1           0        4.300641    0.131416   -1.509394
     17          1           0        4.523181    1.381852   -0.318048
     18          6           0        3.977684    0.467536   -0.530382
     19          1           0        2.208794   -1.336850   -0.712183
     20          8           0        0.823995    0.702078    1.190610
     21          6           0        1.884765    1.120501    0.783933
     22          7           0        1.735841   -0.496460   -1.019809
     23          1           0        1.748707   -0.525841   -2.029606
     24          8           0        2.534013    2.014349    1.492254
     25          1           0        4.254272   -0.283006    0.203792
     26          1           0        3.365021    2.288022    1.099992
     27         29           0       -0.141731   -0.743022   -0.250648
     28         17           0        0.316952   -2.855695    0.464532
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6845212      0.3893031      0.2995204
 Leave Link  202 at Thu Jul 15 23:45:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42297-102.74906 -39.82446 -34.89071 -34.88149
 Alpha  occ. eigenvalues --  -34.85226 -19.80381 -19.79185 -19.76173 -19.74144
 Alpha  occ. eigenvalues --  -14.88244 -14.87859 -10.79773 -10.78505 -10.68815
 Alpha  occ. eigenvalues --  -10.68471 -10.61651 -10.61470  -9.82705  -7.47765
 Alpha  occ. eigenvalues --   -7.47463  -7.47445  -4.80635  -3.26039  -3.24231
 Alpha  occ. eigenvalues --   -3.18358  -1.32160  -1.30556  -1.23035  -1.21301
 Alpha  occ. eigenvalues --   -1.09158  -1.08719  -0.91212  -0.90561  -0.86799
 Alpha  occ. eigenvalues --   -0.80435  -0.80009  -0.77149  -0.75658  -0.67097
 Alpha  occ. eigenvalues --   -0.66319  -0.64701  -0.63814  -0.62138  -0.61359
 Alpha  occ. eigenvalues --   -0.61096  -0.59798  -0.58583  -0.58028  -0.57022
 Alpha  occ. eigenvalues --   -0.55644  -0.54669  -0.54179  -0.53921  -0.52405
 Alpha  occ. eigenvalues --   -0.52021  -0.50470  -0.49604  -0.48440  -0.48361
 Alpha  occ. eigenvalues --   -0.47016  -0.45979  -0.44720  -0.43889  -0.43440
 Alpha  occ. eigenvalues --   -0.42258  -0.40176  -0.39797  -0.35384  -0.34428
 Alpha  occ. eigenvalues --   -0.34290
 Alpha virt. eigenvalues --   -0.00705   0.00127   0.00798   0.01673   0.01897
 Alpha virt. eigenvalues --    0.02459   0.03338   0.03984   0.04581   0.05013
 Alpha virt. eigenvalues --    0.05464   0.06004   0.06192   0.06982   0.07395
 Alpha virt. eigenvalues --    0.07738   0.08412   0.08813   0.09267   0.09846
 Alpha virt. eigenvalues --    0.10187   0.10598   0.10923   0.11257   0.11750
 Alpha virt. eigenvalues --    0.12079   0.13154   0.13522   0.13609   0.13765
 Alpha virt. eigenvalues --    0.14381   0.14714   0.14922   0.15547   0.15959
 Alpha virt. eigenvalues --    0.16123   0.16672   0.17092   0.17220   0.17821
 Alpha virt. eigenvalues --    0.18079   0.18636   0.19024   0.19343   0.19423
 Alpha virt. eigenvalues --    0.20216   0.20553   0.20917   0.21047   0.22317
 Alpha virt. eigenvalues --    0.22696   0.23002   0.23640   0.24320   0.24982
 Alpha virt. eigenvalues --    0.25301   0.25711   0.26001   0.26221   0.27055
 Alpha virt. eigenvalues --    0.27303   0.27479   0.28000   0.28303   0.28627
 Alpha virt. eigenvalues --    0.29161   0.30067   0.30605   0.31340   0.32184
 Alpha virt. eigenvalues --    0.32419   0.32699   0.33650   0.34017   0.34893
 Alpha virt. eigenvalues --    0.35141   0.35731   0.35932   0.36098   0.36960
 Alpha virt. eigenvalues --    0.38252   0.38648   0.39709   0.40579   0.40856
 Alpha virt. eigenvalues --    0.41623   0.42641   0.43109   0.43756   0.44335
 Alpha virt. eigenvalues --    0.44963   0.45487   0.46703   0.47746   0.47935
 Alpha virt. eigenvalues --    0.48898   0.50865   0.51108   0.53409   0.54095
 Alpha virt. eigenvalues --    0.55450   0.57161   0.57827   0.59227   0.59842
 Alpha virt. eigenvalues --    0.63474   0.65516   0.71997   0.73361   0.74609
 Alpha virt. eigenvalues --    0.74896   0.75638   0.78979   0.79207   0.80143
 Alpha virt. eigenvalues --    0.81323   0.81447   0.81970   0.84960   0.85460
 Alpha virt. eigenvalues --    0.86133   0.87013   0.88035   0.89800   0.90256
 Alpha virt. eigenvalues --    0.91854   0.92866   0.95847   0.96839   0.99705
 Alpha virt. eigenvalues --    1.00956   1.02860   1.04267   1.04868   1.06253
 Alpha virt. eigenvalues --    1.06282   1.08363   1.09404   1.09651   1.09811
 Alpha virt. eigenvalues --    1.10756   1.11317   1.12305   1.13318   1.13414
 Alpha virt. eigenvalues --    1.15842   1.16453   1.18352   1.19208   1.20058
 Alpha virt. eigenvalues --    1.20841   1.22826   1.23163   1.25150   1.25458
 Alpha virt. eigenvalues --    1.26729   1.27102   1.30116   1.32604   1.32916
 Alpha virt. eigenvalues --    1.34992   1.35229   1.37536   1.38406   1.40387
 Alpha virt. eigenvalues --    1.42398   1.43589   1.44640   1.45970   1.47723
 Alpha virt. eigenvalues --    1.48655   1.50587   1.52036   1.52885   1.56261
 Alpha virt. eigenvalues --    1.57201   1.59072   1.60632   1.62201   1.63613
 Alpha virt. eigenvalues --    1.65829   1.66747   1.69776   1.71024   1.72135
 Alpha virt. eigenvalues --    1.75431   1.77586   1.78367   1.81754   1.82523
 Alpha virt. eigenvalues --    1.85518   1.87887   1.88426   1.91643   1.92326
 Alpha virt. eigenvalues --    1.93082   1.94800   1.96065   1.99106   1.99565
 Alpha virt. eigenvalues --    2.00793   2.01905   2.03648   2.05007   2.05372
 Alpha virt. eigenvalues --    2.09277   2.10172   2.11785   2.13608   2.14336
 Alpha virt. eigenvalues --    2.15180   2.16295   2.16696   2.18248   2.19940
 Alpha virt. eigenvalues --    2.24298   2.24789   2.25582   2.26664   2.27846
 Alpha virt. eigenvalues --    2.30247   2.32774   2.35563   2.38690   2.39170
 Alpha virt. eigenvalues --    2.40635   2.42331   2.43253   2.44128   2.45166
 Alpha virt. eigenvalues --    2.45751   2.47362   2.47616   2.49075   2.49930
 Alpha virt. eigenvalues --    2.50804   2.52572   2.53320   2.54255   2.55368
 Alpha virt. eigenvalues --    2.56705   2.58756   2.60359   2.63362   2.66668
 Alpha virt. eigenvalues --    2.67566   2.68610   2.68988   2.69509   2.69717
 Alpha virt. eigenvalues --    2.73221   2.74453   2.76829   2.78724   2.79105
 Alpha virt. eigenvalues --    2.80262   2.82053   2.83651   2.83780   2.85659
 Alpha virt. eigenvalues --    2.86812   2.88756   2.90298   2.91727   2.92909
 Alpha virt. eigenvalues --    2.98078   3.00602   3.01255   3.02208   3.02373
 Alpha virt. eigenvalues --    3.02864   3.05177   3.06961   3.09553   3.13729
 Alpha virt. eigenvalues --    3.15963   3.17752   3.23418   3.23802   3.35309
 Alpha virt. eigenvalues --    3.37566   3.40383   3.41654   3.49382   3.50970
 Alpha virt. eigenvalues --    3.52185   3.53673   3.60207   3.61301   3.63933
 Alpha virt. eigenvalues --    3.64848   3.66697   3.68074   3.70047   3.73915
 Alpha virt. eigenvalues --    4.02518   4.08411   4.20932   4.47247   4.48377
 Alpha virt. eigenvalues --    4.58347   4.59833   4.62797   4.65420   4.67190
 Alpha virt. eigenvalues --    4.68925   4.73776   4.88862   4.90246   4.92359
 Alpha virt. eigenvalues --    4.97764  40.85157
  Beta  occ. eigenvalues -- -325.42257-102.74845 -39.79568 -34.85263 -34.85050
  Beta  occ. eigenvalues --  -34.84422 -19.80377 -19.79185 -19.75988 -19.74146
  Beta  occ. eigenvalues --  -14.88063 -14.87619 -10.79776 -10.78501 -10.68819
  Beta  occ. eigenvalues --  -10.68476 -10.61651 -10.61462  -9.82646  -7.47565
  Beta  occ. eigenvalues --   -7.47425  -7.47411  -4.74107  -3.16221  -3.15296
  Beta  occ. eigenvalues --   -3.15008  -1.32046  -1.30556  -1.22772  -1.21300
  Beta  occ. eigenvalues --   -1.08855  -1.08335  -0.91129  -0.90431  -0.86304
  Beta  occ. eigenvalues --   -0.80358  -0.79988  -0.76909  -0.75639  -0.66697
  Beta  occ. eigenvalues --   -0.65505  -0.64008  -0.62799  -0.61955  -0.60937
  Beta  occ. eigenvalues --   -0.59845  -0.58434  -0.57742  -0.56523  -0.54535
  Beta  occ. eigenvalues --   -0.53209  -0.52281  -0.51821  -0.51292  -0.51069
  Beta  occ. eigenvalues --   -0.50211  -0.49385  -0.48489  -0.48079  -0.47001
  Beta  occ. eigenvalues --   -0.45921  -0.44432  -0.44082  -0.43024  -0.42579
  Beta  occ. eigenvalues --   -0.41256  -0.39508  -0.37420  -0.34224  -0.34187
  Beta virt. eigenvalues --   -0.04093  -0.00684   0.00163   0.00808   0.01684
  Beta virt. eigenvalues --    0.01914   0.02481   0.03371   0.04000   0.04595
  Beta virt. eigenvalues --    0.05052   0.05474   0.06016   0.06224   0.06997
  Beta virt. eigenvalues --    0.07421   0.07744   0.08443   0.08861   0.09281
  Beta virt. eigenvalues --    0.09868   0.10224   0.10616   0.10936   0.11290
  Beta virt. eigenvalues --    0.11784   0.12112   0.13178   0.13539   0.13621
  Beta virt. eigenvalues --    0.13807   0.14476   0.14734   0.14976   0.15662
  Beta virt. eigenvalues --    0.15985   0.16144   0.16762   0.17121   0.17235
  Beta virt. eigenvalues --    0.17840   0.18091   0.18650   0.19034   0.19377
  Beta virt. eigenvalues --    0.19446   0.20265   0.20580   0.20934   0.21117
  Beta virt. eigenvalues --    0.22364   0.22715   0.23078   0.23666   0.24359
  Beta virt. eigenvalues --    0.25071   0.25322   0.25738   0.26032   0.26278
  Beta virt. eigenvalues --    0.27118   0.27429   0.27588   0.28043   0.28380
  Beta virt. eigenvalues --    0.28679   0.29209   0.30099   0.30618   0.31381
  Beta virt. eigenvalues --    0.32208   0.32455   0.32758   0.33702   0.34059
  Beta virt. eigenvalues --    0.34966   0.35201   0.35789   0.35969   0.36151
  Beta virt. eigenvalues --    0.37026   0.38335   0.38815   0.39770   0.40643
  Beta virt. eigenvalues --    0.40883   0.41715   0.42780   0.43137   0.43823
  Beta virt. eigenvalues --    0.44365   0.44994   0.45529   0.46762   0.47793
  Beta virt. eigenvalues --    0.48029   0.48990   0.50895   0.51227   0.53524
  Beta virt. eigenvalues --    0.54203   0.55555   0.57296   0.58035   0.59400
  Beta virt. eigenvalues --    0.59930   0.63894   0.65653   0.72178   0.73400
  Beta virt. eigenvalues --    0.74807   0.74959   0.75772   0.79057   0.79244
  Beta virt. eigenvalues --    0.80201   0.81361   0.81520   0.82046   0.85089
  Beta virt. eigenvalues --    0.85527   0.86235   0.87143   0.88089   0.89961
  Beta virt. eigenvalues --    0.90410   0.91900   0.92945   0.96096   0.97028
  Beta virt. eigenvalues --    1.00029   1.01074   1.02967   1.04358   1.04995
  Beta virt. eigenvalues --    1.06428   1.06512   1.08473   1.09510   1.09907
  Beta virt. eigenvalues --    1.09976   1.11021   1.11413   1.12369   1.13518
  Beta virt. eigenvalues --    1.13543   1.15995   1.16522   1.18510   1.19429
  Beta virt. eigenvalues --    1.20126   1.20911   1.22850   1.23395   1.25224
  Beta virt. eigenvalues --    1.25535   1.26764   1.27178   1.30168   1.32693
  Beta virt. eigenvalues --    1.32961   1.35068   1.35298   1.37590   1.38617
  Beta virt. eigenvalues --    1.40503   1.42575   1.43631   1.44669   1.46053
  Beta virt. eigenvalues --    1.47751   1.48740   1.50656   1.52082   1.52948
  Beta virt. eigenvalues --    1.56305   1.57268   1.59200   1.60749   1.62285
  Beta virt. eigenvalues --    1.63682   1.65936   1.67029   1.69949   1.71345
  Beta virt. eigenvalues --    1.72235   1.75536   1.77851   1.78531   1.81855
  Beta virt. eigenvalues --    1.82663   1.85640   1.87977   1.88503   1.91722
  Beta virt. eigenvalues --    1.92382   1.93323   1.94898   1.96173   1.99216
  Beta virt. eigenvalues --    1.99672   2.00858   2.02265   2.03732   2.05144
  Beta virt. eigenvalues --    2.05543   2.09385   2.10403   2.11928   2.13688
  Beta virt. eigenvalues --    2.14406   2.15309   2.16593   2.16933   2.18319
  Beta virt. eigenvalues --    2.20033   2.24581   2.24927   2.25647   2.26717
  Beta virt. eigenvalues --    2.27936   2.30868   2.32999   2.35782   2.38830
  Beta virt. eigenvalues --    2.39405   2.40929   2.42581   2.43603   2.44784
  Beta virt. eigenvalues --    2.45529   2.46057   2.47537   2.47743   2.49278
  Beta virt. eigenvalues --    2.50194   2.51133   2.52819   2.53541   2.54524
  Beta virt. eigenvalues --    2.55612   2.56880   2.59084   2.60685   2.63849
  Beta virt. eigenvalues --    2.66795   2.67827   2.68876   2.69439   2.69868
  Beta virt. eigenvalues --    2.70217   2.74275   2.74907   2.77608   2.78985
  Beta virt. eigenvalues --    2.79515   2.80626   2.82679   2.83796   2.83882
  Beta virt. eigenvalues --    2.85880   2.87105   2.88909   2.91418   2.92606
  Beta virt. eigenvalues --    2.93683   2.98154   3.00901   3.01395   3.02395
  Beta virt. eigenvalues --    3.02604   3.03225   3.06051   3.08067   3.09691
  Beta virt. eigenvalues --    3.13933   3.16294   3.17839   3.23499   3.23862
  Beta virt. eigenvalues --    3.35557   3.37631   3.40392   3.41666   3.49483
  Beta virt. eigenvalues --    3.51018   3.52249   3.53737   3.60226   3.61305
  Beta virt. eigenvalues --    3.63944   3.64883   3.66756   3.68086   3.70143
  Beta virt. eigenvalues --    3.73990   4.03112   4.10105   4.22583   4.47362
  Beta virt. eigenvalues --    4.48419   4.58422   4.59969   4.62853   4.65542
  Beta virt. eigenvalues --    4.67213   4.68996   4.73855   4.88989   4.90262
  Beta virt. eigenvalues --    4.92435   4.97804  40.87083
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.777390  -0.833484   0.451636   0.449836   0.323880   0.318404
     2  C   -0.833484   7.859091  -0.098090  -0.109306   0.100536  -1.092718
     3  H    0.451636  -0.098090   0.514022  -0.012880  -0.037003   0.002364
     4  H    0.449836  -0.109306  -0.012880   0.518224  -0.059286   0.039195
     5  H    0.323880   0.100536  -0.037003  -0.059286   0.576560  -0.109030
     6  C    0.318404  -1.092718   0.002364   0.039195  -0.109030   5.879562
     7  O   -0.007959  -0.075274   0.002128  -0.000087   0.008421   0.312011
     8  O    0.012603  -0.084653   0.008044   0.001607  -0.005006   0.318375
     9  H    0.000866   0.023626   0.000148   0.003866  -0.001232  -0.029260
    10  N    0.279533  -0.542036   0.020647   0.008602  -0.046924   0.161012
    11  H   -0.122926   0.683297  -0.011062  -0.026147   0.029314  -0.217573
    12  H    0.014691  -0.066811  -0.000899   0.000577  -0.000079   0.011116
    13  H    0.012198  -0.059647   0.000316   0.004022   0.001192   0.014951
    14  H    0.000449  -0.003867  -0.000286   0.000804  -0.003854   0.004746
    15  C    0.085288  -0.223443   0.001191   0.008875  -0.041927   0.087657
    16  H    0.001205  -0.004125  -0.000021   0.000119  -0.000203   0.001495
    17  H   -0.000979   0.002847   0.000042  -0.000213   0.000488  -0.001065
    18  C    0.011455  -0.018761   0.000383   0.000084  -0.000773   0.002896
    19  H   -0.001227   0.000961  -0.000039  -0.000056  -0.000064  -0.000184
    20  O    0.047206  -0.117868   0.000101   0.004007  -0.015140   0.012288
    21  C   -0.052655   0.097701  -0.002225   0.000458   0.008494  -0.023511
    22  N   -0.032933   0.109740   0.000491  -0.002185   0.006941  -0.059722
    23  H   -0.001662   0.018088   0.000244  -0.000537   0.001917  -0.010376
    24  O   -0.003041   0.008624   0.000208  -0.000396  -0.000842  -0.002970
    25  H    0.000063   0.000634   0.000004   0.000065  -0.000335   0.000194
    26  H    0.001931  -0.004022   0.000000   0.000104   0.001124   0.001097
    27  Cu  -0.253732   0.478742  -0.011142  -0.012531   0.064357  -0.304159
    28  Cl  -0.008073   0.008756  -0.000799  -0.000662   0.004034  -0.009743
               7          8          9         10         11         12
     1  C   -0.007959   0.012603   0.000866   0.279533  -0.122926   0.014691
     2  C   -0.075274  -0.084653   0.023626  -0.542036   0.683297  -0.066811
     3  H    0.002128   0.008044   0.000148   0.020647  -0.011062  -0.000899
     4  H   -0.000087   0.001607   0.003866   0.008602  -0.026147   0.000577
     5  H    0.008421  -0.005006  -0.001232  -0.046924   0.029314  -0.000079
     6  C    0.312011   0.318375  -0.029260   0.161012  -0.217573   0.011116
     7  O    8.100710  -0.065164   0.006452   0.069454   0.006382   0.004425
     8  O   -0.065164   8.010001   0.224556   0.008078   0.002789  -0.000823
     9  H    0.006452   0.224556   0.344007   0.005666  -0.012589   0.001699
    10  N    0.069454   0.008078   0.005666   7.501677  -0.143309   0.317774
    11  H    0.006382   0.002789  -0.012589  -0.143309   0.550529  -0.008687
    12  H    0.004425  -0.000823   0.001699   0.317774  -0.008687   0.318871
    13  H    0.004298  -0.002082  -0.000650   0.359374   0.001958  -0.019833
    14  H   -0.000792   0.000007   0.000026  -0.003541  -0.000560   0.000190
    15  C    0.005186   0.000746   0.000957   0.146723  -0.011305   0.017459
    16  H    0.000114   0.000009   0.000014   0.001549  -0.000238   0.000336
    17  H   -0.000144  -0.000006  -0.000013  -0.001069   0.000146  -0.000062
    18  C   -0.001597   0.000119  -0.000026   0.033358  -0.000309   0.000129
    19  H   -0.001074   0.000009  -0.000014  -0.001274  -0.000068  -0.000948
    20  O   -0.008084   0.001673   0.000118   0.036623  -0.004398   0.004181
    21  C   -0.004113   0.000983   0.000049  -0.040193   0.002387  -0.012401
    22  N    0.025603  -0.000464  -0.000753   0.074067   0.006582  -0.011055
    23  H    0.002365  -0.000053  -0.000090  -0.001580   0.001660  -0.002039
    24  O    0.000735   0.000005  -0.000023   0.001032   0.000393   0.000375
    25  H    0.000228  -0.000001   0.000006   0.001540   0.000034  -0.000043
    26  H    0.000286   0.000028   0.000032   0.001886  -0.000179   0.000150
    27  Cu   0.098747  -0.015493  -0.016141  -0.658066   0.053755   0.003280
    28  Cl  -0.019232   0.000632  -0.000212  -0.055356   0.000475   0.000521
              13         14         15         16         17         18
     1  C    0.012198   0.000449   0.085288   0.001205  -0.000979   0.011455
     2  C   -0.059647  -0.003867  -0.223443  -0.004125   0.002847  -0.018761
     3  H    0.000316  -0.000286   0.001191  -0.000021   0.000042   0.000383
     4  H    0.004022   0.000804   0.008875   0.000119  -0.000213   0.000084
     5  H    0.001192  -0.003854  -0.041927  -0.000203   0.000488  -0.000773
     6  C    0.014951   0.004746   0.087657   0.001495  -0.001065   0.002896
     7  O    0.004298  -0.000792   0.005186   0.000114  -0.000144  -0.001597
     8  O   -0.002082   0.000007   0.000746   0.000009  -0.000006   0.000119
     9  H   -0.000650   0.000026   0.000957   0.000014  -0.000013  -0.000026
    10  N    0.359374  -0.003541   0.146723   0.001549  -0.001069   0.033358
    11  H    0.001958  -0.000560  -0.011305  -0.000238   0.000146  -0.000309
    12  H   -0.019833   0.000190   0.017459   0.000336  -0.000062   0.000129
    13  H    0.349252  -0.007138  -0.009037  -0.000541   0.000383  -0.003748
    14  H   -0.007138   0.512277   0.385090  -0.004929  -0.014533  -0.020407
    15  C   -0.009037   0.385090   6.678393  -0.055564  -0.099049   0.006332
    16  H   -0.000541  -0.004929  -0.055564   0.510614  -0.031776   0.463325
    17  H    0.000383  -0.014533  -0.099049  -0.031776   0.565924   0.411224
    18  C   -0.003748  -0.020407   0.006332   0.463325   0.411224   5.612125
    19  H    0.000097   0.008816  -0.066574  -0.002594  -0.001815   0.003851
    20  O   -0.000939  -0.003518  -0.137660  -0.000186  -0.001586   0.010006
    21  C    0.018579  -0.065777  -0.592501  -0.030302   0.049466  -0.175641
    22  N    0.001083  -0.032641  -0.107847  -0.020823   0.021079  -0.096862
    23  H    0.002410  -0.009779  -0.074748  -0.003939   0.001773  -0.007486
    24  O   -0.000322   0.003424  -0.037851  -0.000035   0.000056  -0.003953
    25  H    0.000185   0.006507  -0.038289  -0.032323  -0.032816   0.372444
    26  H    0.000183  -0.008512   0.033213   0.005602   0.002720   0.012548
    27  Cu  -0.040805   0.029115   0.036809   0.006671  -0.011285  -0.101723
    28  Cl   0.000885  -0.000760   0.003186   0.001284  -0.000104  -0.020487
              19         20         21         22         23         24
     1  C   -0.001227   0.047206  -0.052655  -0.032933  -0.001662  -0.003041
     2  C    0.000961  -0.117868   0.097701   0.109740   0.018088   0.008624
     3  H   -0.000039   0.000101  -0.002225   0.000491   0.000244   0.000208
     4  H   -0.000056   0.004007   0.000458  -0.002185  -0.000537  -0.000396
     5  H   -0.000064  -0.015140   0.008494   0.006941   0.001917  -0.000842
     6  C   -0.000184   0.012288  -0.023511  -0.059722  -0.010376  -0.002970
     7  O   -0.001074  -0.008084  -0.004113   0.025603   0.002365   0.000735
     8  O    0.000009   0.001673   0.000983  -0.000464  -0.000053   0.000005
     9  H   -0.000014   0.000118   0.000049  -0.000753  -0.000090  -0.000023
    10  N   -0.001274   0.036623  -0.040193   0.074067  -0.001580   0.001032
    11  H   -0.000068  -0.004398   0.002387   0.006582   0.001660   0.000393
    12  H   -0.000948   0.004181  -0.012401  -0.011055  -0.002039   0.000375
    13  H    0.000097  -0.000939   0.018579   0.001083   0.002410  -0.000322
    14  H    0.008816  -0.003518  -0.065777  -0.032641  -0.009779   0.003424
    15  C   -0.066574  -0.137660  -0.592501  -0.107847  -0.074748  -0.037851
    16  H   -0.002594  -0.000186  -0.030302  -0.020823  -0.003939  -0.000035
    17  H   -0.001815  -0.001586   0.049466   0.021079   0.001773   0.000056
    18  C    0.003851   0.010006  -0.175641  -0.096862  -0.007486  -0.003953
    19  H    0.329653  -0.000929   0.024144   0.336123  -0.021092  -0.000618
    20  O   -0.000929   8.053842   0.435607  -0.016450   0.002362  -0.062832
    21  C    0.024144   0.435607   5.740215   0.134651   0.022215   0.247991
    22  N    0.336123  -0.016450   0.134651   7.181414   0.355292  -0.000100
    23  H   -0.021092   0.002362   0.022215   0.355292   0.339413   0.000262
    24  O   -0.000618  -0.062832   0.247991  -0.000100   0.000262   8.037313
    25  H    0.002652   0.001051   0.000919   0.005924   0.004781  -0.000912
    26  H   -0.000237   0.013548  -0.068090   0.005519   0.000045   0.211716
    27  Cu  -0.023901   0.163275  -0.149617  -0.273979  -0.012028  -0.013795
    28  Cl   0.025928  -0.030283   0.023456  -0.070783  -0.006034  -0.001799
              25         26         27         28
     1  C    0.000063   0.001931  -0.253732  -0.008073
     2  C    0.000634  -0.004022   0.478742   0.008756
     3  H    0.000004   0.000000  -0.011142  -0.000799
     4  H    0.000065   0.000104  -0.012531  -0.000662
     5  H   -0.000335   0.001124   0.064357   0.004034
     6  C    0.000194   0.001097  -0.304159  -0.009743
     7  O    0.000228   0.000286   0.098747  -0.019232
     8  O   -0.000001   0.000028  -0.015493   0.000632
     9  H    0.000006   0.000032  -0.016141  -0.000212
    10  N    0.001540   0.001886  -0.658066  -0.055356
    11  H    0.000034  -0.000179   0.053755   0.000475
    12  H   -0.000043   0.000150   0.003280   0.000521
    13  H    0.000185   0.000183  -0.040805   0.000885
    14  H    0.006507  -0.008512   0.029115  -0.000760
    15  C   -0.038289   0.033213   0.036809   0.003186
    16  H   -0.032323   0.005602   0.006671   0.001284
    17  H   -0.032816   0.002720  -0.011285  -0.000104
    18  C    0.372444   0.012548  -0.101723  -0.020487
    19  H    0.002652  -0.000237  -0.023901   0.025928
    20  O    0.001051   0.013548   0.163275  -0.030283
    21  C    0.000919  -0.068090  -0.149617   0.023456
    22  N    0.005924   0.005519  -0.273979  -0.070783
    23  H    0.004781   0.000045  -0.012028  -0.006034
    24  O   -0.000912   0.211716  -0.013795  -0.001799
    25  H    0.515513  -0.005126   0.003035  -0.004556
    26  H   -0.005126   0.374857  -0.006504   0.000474
    27  Cu   0.003035  -0.006504  29.669022   0.154497
    28  Cl  -0.004556   0.000474   0.154497  17.509330
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.007922  -0.001793  -0.000689   0.000969  -0.001836   0.005790
     2  C   -0.001793   0.002748  -0.000073  -0.000741   0.000151   0.016728
     3  H   -0.000689  -0.000073  -0.000325   0.000253  -0.000350   0.001056
     4  H    0.000969  -0.000741   0.000253  -0.000189   0.000030  -0.000598
     5  H   -0.001836   0.000151  -0.000350   0.000030  -0.000266   0.003178
     6  C    0.005790   0.016728   0.001056  -0.000598   0.003178  -0.030676
     7  O    0.001583  -0.012925  -0.000280   0.000395  -0.001508   0.008131
     8  O    0.002356  -0.003398   0.000147   0.000105  -0.000260  -0.003055
     9  H   -0.001156   0.001596  -0.000031  -0.000090   0.000167   0.000729
    10  N    0.006231  -0.004530   0.000483  -0.000241   0.002315  -0.011216
    11  H   -0.002353   0.002040  -0.000295   0.000067  -0.000197   0.003114
    12  H    0.000396  -0.000947   0.000041  -0.000031  -0.000061   0.000363
    13  H   -0.000579  -0.000700  -0.000156   0.000214  -0.000169   0.000778
    14  H    0.000669   0.000118   0.000064  -0.000093   0.000218  -0.000889
    15  C    0.000417   0.001257   0.000102  -0.000149   0.000561  -0.002489
    16  H    0.000019   0.000030   0.000002  -0.000005   0.000018  -0.000064
    17  H   -0.000046  -0.000065  -0.000007   0.000016  -0.000056   0.000108
    18  C   -0.000740   0.000687  -0.000034   0.000015  -0.000047   0.000732
    19  H   -0.000049   0.000156   0.000003  -0.000006  -0.000005   0.000078
    20  O   -0.001125   0.001195  -0.000018  -0.000131   0.000295   0.001818
    21  C   -0.000370  -0.002918  -0.000104   0.000400  -0.001220   0.003464
    22  N    0.002469  -0.005958   0.000012   0.000302  -0.000848   0.000051
    23  H   -0.000501   0.000080  -0.000023   0.000012  -0.000060   0.000949
    24  O   -0.000197   0.000112  -0.000014  -0.000012   0.000028   0.000134
    25  H   -0.000012   0.000069   0.000001  -0.000006   0.000031  -0.000064
    26  H    0.000032  -0.000022   0.000005   0.000002  -0.000020  -0.000016
    27  Cu  -0.001948   0.002239   0.000065  -0.000351  -0.000296   0.005523
    28  Cl  -0.000142  -0.000299   0.000023  -0.000080   0.000236   0.000231
               7          8          9         10         11         12
     1  C    0.001583   0.002356  -0.001156   0.006231  -0.002353   0.000396
     2  C   -0.012925  -0.003398   0.001596  -0.004530   0.002040  -0.000947
     3  H   -0.000280   0.000147  -0.000031   0.000483  -0.000295   0.000041
     4  H    0.000395   0.000105  -0.000090  -0.000241   0.000067  -0.000031
     5  H   -0.001508  -0.000260   0.000167   0.002315  -0.000197  -0.000061
     6  C    0.008131  -0.003055   0.000729  -0.011216   0.003114   0.000363
     7  O    0.084808   0.000456   0.000133  -0.015073  -0.001090   0.000361
     8  O    0.000456   0.004609  -0.001445  -0.000082  -0.000421   0.000020
     9  H    0.000133  -0.001445   0.001594  -0.000249   0.000370  -0.000001
    10  N   -0.015073  -0.000082  -0.000249   0.099872  -0.000644  -0.001325
    11  H   -0.001090  -0.000421   0.000370  -0.000644   0.000971  -0.000071
    12  H    0.000361   0.000020  -0.000001  -0.001325  -0.000071  -0.001649
    13  H   -0.000197   0.000020   0.000013  -0.000036  -0.000199   0.000353
    14  H    0.000284   0.000004  -0.000007  -0.001063   0.000081  -0.000038
    15  C    0.001575   0.000030   0.000002  -0.005606   0.000115  -0.000218
    16  H    0.000009   0.000000   0.000000  -0.000116   0.000005   0.000000
    17  H   -0.000023   0.000000   0.000001   0.000196  -0.000007   0.000009
    18  C   -0.000534  -0.000010   0.000008   0.001081  -0.000028   0.000035
    19  H   -0.000039  -0.000002  -0.000001   0.000310   0.000008  -0.000009
    20  O   -0.001901  -0.000044   0.000037   0.004013  -0.000020  -0.000119
    21  C   -0.001060  -0.000022  -0.000005   0.003681  -0.000281   0.000367
    22  N    0.005330   0.000050  -0.000025  -0.024006  -0.000178   0.000700
    23  H   -0.000543  -0.000012   0.000012   0.002141  -0.000060  -0.000031
    24  O   -0.000036  -0.000001   0.000002   0.000170  -0.000003  -0.000007
    25  H   -0.000002   0.000000   0.000000  -0.000058   0.000002  -0.000004
    26  H    0.000014   0.000001  -0.000001  -0.000124   0.000001  -0.000001
    27  Cu  -0.026838   0.000074  -0.000098  -0.010338  -0.000053  -0.000193
    28  Cl  -0.008188  -0.000090  -0.000030   0.009247   0.000073  -0.000217
              13         14         15         16         17         18
     1  C   -0.000579   0.000669   0.000417   0.000019  -0.000046  -0.000740
     2  C   -0.000700   0.000118   0.001257   0.000030  -0.000065   0.000687
     3  H   -0.000156   0.000064   0.000102   0.000002  -0.000007  -0.000034
     4  H    0.000214  -0.000093  -0.000149  -0.000005   0.000016   0.000015
     5  H   -0.000169   0.000218   0.000561   0.000018  -0.000056  -0.000047
     6  C    0.000778  -0.000889  -0.002489  -0.000064   0.000108   0.000732
     7  O   -0.000197   0.000284   0.001575   0.000009  -0.000023  -0.000534
     8  O    0.000020   0.000004   0.000030   0.000000   0.000000  -0.000010
     9  H    0.000013  -0.000007   0.000002   0.000000   0.000001   0.000008
    10  N   -0.000036  -0.001063  -0.005606  -0.000116   0.000196   0.001081
    11  H   -0.000199   0.000081   0.000115   0.000005  -0.000007  -0.000028
    12  H    0.000353  -0.000038  -0.000218   0.000000   0.000009   0.000035
    13  H   -0.003007   0.000298   0.000606   0.000006  -0.000049  -0.000210
    14  H    0.000298  -0.001155  -0.002984  -0.000119   0.000630   0.001058
    15  C    0.000606  -0.002984  -0.011913  -0.000479   0.001942   0.002209
    16  H    0.000006  -0.000119  -0.000479  -0.000181   0.000196   0.000308
    17  H   -0.000049   0.000630   0.001942   0.000196   0.000461  -0.000569
    18  C   -0.000210   0.001058   0.002209   0.000308  -0.000569   0.003577
    19  H    0.000053   0.000006   0.001196   0.000092  -0.000032  -0.000285
    20  O    0.000238  -0.000351  -0.004791   0.000043   0.000077   0.001131
    21  C   -0.000893   0.003441   0.019113   0.000533  -0.002459  -0.004457
    22  N   -0.000140   0.001263   0.005795  -0.000036  -0.000182  -0.004873
    23  H   -0.000118   0.000580   0.000082   0.000137  -0.000164  -0.000568
    24  O    0.000026  -0.000071  -0.001475   0.000010   0.000017   0.000274
    25  H    0.000006  -0.000145  -0.001687  -0.000059   0.000328   0.000385
    26  H    0.000001  -0.000015   0.000029  -0.000026   0.000003  -0.000099
    27  Cu   0.001147  -0.001390  -0.009162  -0.000320   0.000571   0.002684
    28  Cl   0.000231  -0.000077  -0.000369   0.000058  -0.000066   0.000352
              19         20         21         22         23         24
     1  C   -0.000049  -0.001125  -0.000370   0.002469  -0.000501  -0.000197
     2  C    0.000156   0.001195  -0.002918  -0.005958   0.000080   0.000112
     3  H    0.000003  -0.000018  -0.000104   0.000012  -0.000023  -0.000014
     4  H   -0.000006  -0.000131   0.000400   0.000302   0.000012  -0.000012
     5  H   -0.000005   0.000295  -0.001220  -0.000848  -0.000060   0.000028
     6  C    0.000078   0.001818   0.003464   0.000051   0.000949   0.000134
     7  O   -0.000039  -0.001901  -0.001060   0.005330  -0.000543  -0.000036
     8  O   -0.000002  -0.000044  -0.000022   0.000050  -0.000012  -0.000001
     9  H   -0.000001   0.000037  -0.000005  -0.000025   0.000012   0.000002
    10  N    0.000310   0.004013   0.003681  -0.024006   0.002141   0.000170
    11  H    0.000008  -0.000020  -0.000281  -0.000178  -0.000060  -0.000003
    12  H   -0.000009  -0.000119   0.000367   0.000700  -0.000031  -0.000007
    13  H    0.000053   0.000238  -0.000893  -0.000140  -0.000118   0.000026
    14  H    0.000006  -0.000351   0.003441   0.001263   0.000580  -0.000071
    15  C    0.001196  -0.004791   0.019113   0.005795   0.000082  -0.001475
    16  H    0.000092   0.000043   0.000533  -0.000036   0.000137   0.000010
    17  H   -0.000032   0.000077  -0.002459  -0.000182  -0.000164   0.000017
    18  C   -0.000285   0.001131  -0.004457  -0.004873  -0.000568   0.000274
    19  H   -0.002781  -0.000092  -0.000341  -0.004146   0.000260  -0.000010
    20  O   -0.000092  -0.001962   0.005397  -0.002724   0.000154   0.000035
    21  C   -0.000341   0.005397  -0.019890  -0.008559  -0.001071   0.001776
    22  N   -0.004146  -0.002724  -0.008559   0.154674  -0.003916   0.000393
    23  H    0.000260   0.000154  -0.001071  -0.003916  -0.002942   0.000000
    24  O   -0.000010   0.000035   0.001776   0.000393   0.000000  -0.000761
    25  H    0.000058  -0.000004   0.001088   0.000451   0.000100  -0.000022
    26  H    0.000004   0.000026   0.000173   0.000072  -0.000002   0.000056
    27  Cu   0.002121  -0.003768   0.005263  -0.019633   0.001614  -0.000554
    28  Cl   0.000321   0.001649  -0.001297  -0.015667   0.000670   0.000109
              25         26         27         28
     1  C   -0.000012   0.000032  -0.001948  -0.000142
     2  C    0.000069  -0.000022   0.002239  -0.000299
     3  H    0.000001   0.000005   0.000065   0.000023
     4  H   -0.000006   0.000002  -0.000351  -0.000080
     5  H    0.000031  -0.000020  -0.000296   0.000236
     6  C   -0.000064  -0.000016   0.005523   0.000231
     7  O   -0.000002   0.000014  -0.026838  -0.008188
     8  O    0.000000   0.000001   0.000074  -0.000090
     9  H    0.000000  -0.000001  -0.000098  -0.000030
    10  N   -0.000058  -0.000124  -0.010338   0.009247
    11  H    0.000002   0.000001  -0.000053   0.000073
    12  H   -0.000004  -0.000001  -0.000193  -0.000217
    13  H    0.000006   0.000001   0.001147   0.000231
    14  H   -0.000145  -0.000015  -0.001390  -0.000077
    15  C   -0.001687   0.000029  -0.009162  -0.000369
    16  H   -0.000059  -0.000026  -0.000320   0.000058
    17  H    0.000328   0.000003   0.000571  -0.000066
    18  C    0.000385  -0.000099   0.002684   0.000352
    19  H    0.000058   0.000004   0.002121   0.000321
    20  O   -0.000004   0.000026  -0.003768   0.001649
    21  C    0.001088   0.000173   0.005263  -0.001297
    22  N    0.000451   0.000072  -0.019633  -0.015667
    23  H    0.000100  -0.000002   0.001614   0.000670
    24  O   -0.000022   0.000056  -0.000554   0.000109
    25  H   -0.000235  -0.000040  -0.000237   0.000222
    26  H   -0.000040  -0.000065  -0.000114   0.000004
    27  Cu  -0.000237  -0.000114   0.821113   0.007373
    28  Cl   0.000222   0.000004   0.007373   0.078304
 Mulliken charges and spin densities:
               1          2
     1  C   -0.469966  -0.000527
     2  C   -0.058536  -0.005166
     3  H    0.172480  -0.000142
     4  H    0.183843   0.000058
     5  H    0.194440   0.000028
     6  C    0.692947   0.003888
     7  O   -0.464027   0.032843
     8  O   -0.416518  -0.000971
     9  H    0.448916   0.001521
    10  N   -0.535244   0.055030
    11  H    0.219648   0.000944
    12  H    0.427902  -0.002276
    13  H    0.373378  -0.002463
    14  H    0.229443   0.000319
    15  C   -0.001309  -0.006288
    16  H    0.195264   0.000060
    17  H    0.140366   0.000831
    18  C   -0.488507   0.002083
    19  H    0.390473  -0.003129
    20  O   -0.386014  -0.000944
    21  C    0.409712  -0.000250
    22  N   -0.537909   0.080670
    23  H    0.398614  -0.003222
    24  O   -0.382646  -0.000021
    25  H    0.198625   0.000171
    26  H    0.425607  -0.000124
    27  Cu   0.143595   0.774494
    28  Cl  -0.504577   0.072582
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.080797  -0.000583
     2  C    0.161112  -0.004221
     6  C    0.692947   0.003888
     7  O   -0.464027   0.032843
     8  O    0.032397   0.000551
    10  N    0.266037   0.050291
    15  C    0.228134  -0.005969
    18  C    0.045747   0.003144
    20  O   -0.386014  -0.000944
    21  C    0.409712  -0.000250
    22  N    0.251178   0.074320
    24  O    0.042961  -0.000145
    27  Cu   0.143595   0.774494
    28  Cl  -0.504577   0.072582
 APT charges:
               1
     1  C    0.029582
     2  C    0.254628
     3  H    0.026060
     4  H    0.018329
     5  H    0.037017
     6  C    1.610285
     7  O   -1.166221
     8  O   -0.976921
     9  H    0.447532
    10  N   -0.710647
    11  H   -0.000103
    12  H    0.246853
    13  H    0.244602
    14  H    0.022893
    15  C    0.278745
    16  H    0.026247
    17  H   -0.003845
    18  C    0.011576
    19  H    0.269143
    20  O   -1.166797
    21  C    1.548570
    22  N   -0.693049
    23  H    0.242309
    24  O   -0.970775
    25  H    0.012341
    26  H    0.446554
    27  Cu   1.831154
    28  Cl  -0.916064
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.110988
     2  C    0.254525
     6  C    1.610285
     7  O   -1.166221
     8  O   -0.529389
    10  N   -0.219192
    15  C    0.301638
    18  C    0.046319
    20  O   -1.166797
    21  C    1.548570
    22  N   -0.181597
    24  O   -0.524221
    27  Cu   1.831154
    28  Cl  -0.916064
 Electronic spatial extent (au):  <R**2>=           3808.8250
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.9578    Y=             14.0961    Z=            -12.3716  Tot=             18.7796
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -31.4899   YY=           -103.8395   ZZ=            -88.0662
   XY=             -5.8818   XZ=              3.0641   YZ=              1.3943
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             42.9753   YY=            -29.3743   ZZ=            -13.6010
   XY=             -5.8818   XZ=              3.0641   YZ=              1.3943
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -15.4887  YYY=             91.3612  ZZZ=            -53.8962  XYY=             -2.6416
  XXY=             89.3952  XXZ=            -34.6372  XZZ=             -4.1897  YZZ=             -0.4370
  YYZ=            -25.0650  XYZ=              2.2996
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1843.2276 YYYY=          -1590.4476 ZZZZ=           -446.9571 XXXY=            -51.6696
 XXXZ=             59.7404 YYYX=             43.2075 YYYZ=             33.3476 ZZZX=             -1.5774
 ZZZY=              2.2531 XXYY=           -554.5145 XXZZ=           -520.2340 YYZZ=           -330.0953
 XXYZ=             37.3725 YYXZ=              5.1696 ZZXY=            -12.0031
 N-N= 1.578488791356D+03 E-N=-9.663999128945D+03  KE= 2.739150406070D+03
  Exact polarizability: 169.296  -2.197 161.267  -4.458  -5.082 134.400
 Approx polarizability: 143.868  -1.117 139.937  -2.803  -4.688 124.319
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00012      -0.13317      -0.04752      -0.04442
     2  C(13)             -0.00178      -2.00190      -0.71433      -0.66776
     3  H(1)               0.00003       0.15018       0.05359       0.05009
     4  H(1)               0.00002       0.08414       0.03002       0.02807
     5  H(1)              -0.00001      -0.06319      -0.02255      -0.02108
     6  C(13)             -0.00212      -2.38266      -0.85019      -0.79477
     7  O(17)              0.07017     -42.53623     -15.17799     -14.18856
     8  O(17)              0.00586      -3.55405      -1.26817      -1.18550
     9  H(1)               0.00049       2.18990       0.78141       0.73047
    10  N(14)              0.06116      19.76160       7.05143       6.59176
    11  H(1)               0.00057       2.56085       0.91378       0.85421
    12  H(1)              -0.00092      -4.13412      -1.47516      -1.37899
    13  H(1)              -0.00123      -5.50466      -1.96420      -1.83616
    14  H(1)               0.00003       0.15373       0.05486       0.05128
    15  C(13)             -0.00170      -1.90676      -0.68038      -0.63603
    16  H(1)               0.00006       0.27652       0.09867       0.09224
    17  H(1)               0.00049       2.17060       0.77452       0.72403
    18  C(13)              0.00250       2.80834       1.00209       0.93676
    19  H(1)              -0.00165      -7.35412      -2.62413      -2.45307
    20  O(17)             -0.00160       0.96988       0.34608       0.32352
    21  C(13)              0.00093       1.04074       0.37136       0.34715
    22  N(14)              0.08299      26.81604       9.56863       8.94487
    23  H(1)              -0.00136      -6.08333      -2.17068      -2.02918
    24  O(17)             -0.00029       0.17511       0.06248       0.05841
    25  H(1)              -0.00005      -0.20904      -0.07459      -0.06973
    26  H(1)               0.00000       0.01877       0.00670       0.00626
    27  Cu(63)            -0.02389     -28.33374     -10.11018      -9.45112
    28  Cl(35)             0.03949      17.31405       6.17808       5.77534
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000845      0.003258     -0.002413
     2   Atom        0.005103     -0.000194     -0.004909
     3   Atom        0.000009      0.001340     -0.001348
     4   Atom       -0.001228      0.003011     -0.001783
     5   Atom       -0.002581      0.005034     -0.002453
     6   Atom        0.007979     -0.002394     -0.005585
     7   Atom        0.110206     -0.089899     -0.020307
     8   Atom        0.008629     -0.004023     -0.004605
     9   Atom        0.002276     -0.000956     -0.001319
    10   Atom       -0.009708     -0.000625      0.010332
    11   Atom        0.002622     -0.001015     -0.001607
    12   Atom       -0.005669     -0.005293      0.010962
    13   Atom       -0.005876      0.008604     -0.002728
    14   Atom        0.001059      0.002406     -0.003466
    15   Atom        0.005725      0.000210     -0.005935
    16   Atom        0.002913     -0.001633     -0.001280
    17   Atom        0.001560     -0.000237     -0.001322
    18   Atom        0.006423     -0.003227     -0.003196
    19   Atom        0.015235     -0.002545     -0.012690
    20   Atom       -0.003548      0.002184      0.001365
    21   Atom        0.000903      0.000309     -0.001212
    22   Atom        0.141669     -0.085371     -0.056298
    23   Atom        0.001815     -0.014091      0.012276
    24   Atom        0.000347      0.000343     -0.000690
    25   Atom        0.003285     -0.001713     -0.001572
    26   Atom        0.000581      0.000291     -0.000871
    27   Atom        2.067480     -0.514412     -1.553068
    28   Atom       -0.194842      0.363641     -0.168799
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003345     -0.000535      0.000563
     2   Atom       -0.006865     -0.000523     -0.002563
     3   Atom       -0.002081     -0.000464      0.000617
     4   Atom       -0.001778      0.000196     -0.000433
     5   Atom       -0.002610     -0.000823      0.002624
     6   Atom       -0.009192     -0.003627     -0.008326
     7   Atom       -0.004737     -0.111975      0.013507
     8   Atom       -0.004916     -0.003905     -0.001921
     9   Atom       -0.001402     -0.000685      0.000069
    10   Atom       -0.062118      0.067755     -0.074071
    11   Atom       -0.003382      0.001738     -0.001472
    12   Atom       -0.003185      0.012021     -0.001856
    13   Atom        0.001426      0.000803     -0.013750
    14   Atom        0.004878     -0.001814     -0.001965
    15   Atom        0.008915      0.000521      0.001433
    16   Atom        0.000849     -0.001460     -0.000070
    17   Atom        0.001435      0.000126      0.000091
    18   Atom        0.002114      0.001116      0.000190
    19   Atom       -0.011965     -0.003962     -0.003186
    20   Atom        0.009599      0.008419      0.012837
    21   Atom        0.006155      0.002719      0.004779
    22   Atom        0.011746     -0.083041     -0.005881
    23   Atom        0.001164     -0.011649     -0.000509
    24   Atom        0.002236      0.001072      0.001624
    25   Atom        0.000453      0.001035     -0.000132
    26   Atom        0.001664      0.000806      0.000824
    27   Atom       -0.764051     -1.809546     -2.362173
    28   Atom       -0.048661      0.011765     -0.129898
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0028    -0.379    -0.135    -0.126  0.7829  0.3853  0.4885
     1 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.107 -0.3857 -0.3155  0.8670
              Bcc     0.0052     0.698     0.249     0.233 -0.4882  0.8672  0.0984
 
              Baa    -0.0073    -0.986    -0.352    -0.329  0.3621  0.6024  0.7113
     2 C(13)  Bbb    -0.0025    -0.341    -0.122    -0.114 -0.4506 -0.5549  0.6993
              Bcc     0.0099     1.326     0.473     0.442  0.8160 -0.5737  0.0706
 
              Baa    -0.0015    -0.808    -0.288    -0.270  0.7923  0.5028  0.3456
     3 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264 -0.1867 -0.3394  0.9219
              Bcc     0.0030     1.599     0.570     0.533 -0.5809  0.7950  0.1750
 
              Baa    -0.0019    -1.010    -0.361    -0.337  0.8469  0.2663 -0.4603
     4 H(1)   Bbb    -0.0018    -0.963    -0.344    -0.321  0.4079  0.2300  0.8836
              Bcc     0.0037     1.974     0.704     0.658 -0.3412  0.9360 -0.0861
 
              Baa    -0.0034    -1.809    -0.646    -0.604  0.9589  0.2710  0.0836
     5 H(1)   Bbb    -0.0033    -1.750    -0.625    -0.584  0.0017 -0.3004  0.9538
              Bcc     0.0067     3.560     1.270     1.187 -0.2836  0.9145  0.2886
 
              Baa    -0.0158    -2.117    -0.755    -0.706  0.3559  0.6576  0.6640
     6 C(13)  Bbb     0.0024     0.316     0.113     0.105 -0.3971 -0.5368  0.7444
              Bcc     0.0134     1.801     0.643     0.601  0.8460 -0.5286  0.0701
 
              Baa    -0.0973     7.038     2.511     2.348 -0.2689  0.8029 -0.5321
     7 O(17)  Bbb    -0.0777     5.625     2.007     1.876  0.4225  0.5948  0.6839
              Bcc     0.1750   -12.663    -4.518    -4.224  0.8656 -0.0409 -0.4991
 
              Baa    -0.0085     0.615     0.220     0.205  0.3419  0.6611  0.6679
     8 O(17)  Bbb    -0.0024     0.176     0.063     0.059 -0.0559 -0.6951  0.7167
              Bcc     0.0109    -0.792    -0.283    -0.264  0.9381 -0.2824 -0.2007
 
              Baa    -0.0016    -0.868    -0.310    -0.290  0.3567  0.6793  0.6414
     9 H(1)   Bbb    -0.0013    -0.681    -0.243    -0.227 -0.1118 -0.6505  0.7512
              Bcc     0.0029     1.550     0.553     0.517  0.9275 -0.3396 -0.1561
 
              Baa    -0.0695    -2.682    -0.957    -0.895 -0.1930  0.6324  0.7502
    10 N(14)  Bbb    -0.0673    -2.594    -0.926    -0.865  0.8248  0.5187 -0.2250
              Bcc     0.1368     5.276     1.883     1.760  0.5315 -0.5753  0.6217
 
              Baa    -0.0032    -1.699    -0.606    -0.567  0.3833  0.8471  0.3680
    11 H(1)   Bbb    -0.0022    -1.166    -0.416    -0.389 -0.4443 -0.1802  0.8776
              Bcc     0.0054     2.865     1.022     0.956  0.8098 -0.4999  0.3073
 
              Baa    -0.0125    -6.683    -2.385    -2.229  0.8650  0.2728 -0.4211
    12 H(1)   Bbb    -0.0052    -2.755    -0.983    -0.919 -0.1812  0.9525  0.2448
              Bcc     0.0177     9.439     3.368     3.148  0.4679 -0.1354  0.8733
 
              Baa    -0.0123    -6.546    -2.336    -2.184 -0.2233  0.5468  0.8069
    13 H(1)   Bbb    -0.0056    -2.969    -1.059    -0.990  0.9743  0.0987  0.2027
              Bcc     0.0178     9.515     3.395     3.174  0.0312  0.8314 -0.5548
 
              Baa    -0.0041    -2.206    -0.787    -0.736  0.2166  0.1292  0.9677
    14 H(1)   Bbb    -0.0032    -1.700    -0.606    -0.567  0.7381 -0.6704 -0.0757
              Bcc     0.0073     3.905     1.394     1.303  0.6390  0.7306 -0.2406
 
              Baa    -0.0071    -0.946    -0.338    -0.316 -0.4260  0.6476 -0.6318
    15 C(13)  Bbb    -0.0053    -0.716    -0.255    -0.239 -0.4205  0.4765  0.7721
              Bcc     0.0124     1.662     0.593     0.554  0.8010  0.5946  0.0693
 
              Baa    -0.0019    -1.034    -0.369    -0.345 -0.3117  0.7256 -0.6135
    16 H(1)   Bbb    -0.0016    -0.836    -0.298    -0.279  0.1126  0.6693  0.7345
              Bcc     0.0035     1.871     0.667     0.624  0.9435  0.1599 -0.2903
 
              Baa    -0.0013    -0.710    -0.253    -0.237 -0.0070 -0.0735  0.9973
    17 H(1)   Bbb    -0.0010    -0.550    -0.196    -0.183 -0.4859  0.8719  0.0608
              Bcc     0.0024     1.260     0.449     0.420  0.8740  0.4842  0.0418
 
              Baa    -0.0037    -0.493    -0.176    -0.164 -0.2159  0.9692  0.1180
    18 C(13)  Bbb    -0.0033    -0.445    -0.159    -0.148 -0.0829 -0.1387  0.9869
              Bcc     0.0070     0.938     0.335     0.313  0.9729  0.2033  0.1103
 
              Baa    -0.0158    -8.417    -3.004    -2.808  0.2850  0.4602  0.8409
    19 H(1)   Bbb    -0.0056    -2.992    -1.068    -0.998  0.3406  0.7714 -0.5376
              Bcc     0.0214    11.410     4.071     3.806  0.8960 -0.4396 -0.0631
 
              Baa    -0.0113     0.820     0.293     0.274 -0.3774  0.7645 -0.5227
    20 O(17)  Bbb    -0.0099     0.714     0.255     0.238  0.8047 -0.0086 -0.5936
              Bcc     0.0212    -1.534    -0.547    -0.512  0.4583  0.6446  0.6119
 
              Baa    -0.0064    -0.856    -0.305    -0.285 -0.4710  0.7571 -0.4527
    21 C(13)  Bbb    -0.0030    -0.408    -0.146    -0.136 -0.6342  0.0660  0.7704
              Bcc     0.0094     1.264     0.451     0.422  0.6131  0.6499  0.4490
 
              Baa    -0.0878    -3.386    -1.208    -1.130  0.2298  0.6475  0.7266
    22 N(14)  Bbb    -0.0847    -3.269    -1.166    -1.090 -0.2580  0.7604 -0.5960
              Bcc     0.1725     6.655     2.375     2.220  0.9384  0.0505 -0.3418
 
              Baa    -0.0142    -7.567    -2.700    -2.524 -0.0862  0.9961 -0.0188
    23 H(1)   Bbb    -0.0057    -3.023    -1.079    -1.008  0.8348  0.0825  0.5443
              Bcc     0.0198    10.590     3.779     3.532 -0.5438 -0.0312  0.8387
 
              Baa    -0.0021     0.154     0.055     0.051 -0.4528  0.7391 -0.4987
    24 O(17)  Bbb    -0.0013     0.097     0.035     0.032 -0.6406  0.1194  0.7586
              Bcc     0.0035    -0.251    -0.089    -0.084  0.6202  0.6629  0.4194
 
              Baa    -0.0020    -1.059    -0.378    -0.353 -0.1978  0.6738  0.7119
    25 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.0757  0.7346 -0.6743
              Bcc     0.0035     1.883     0.672     0.628  0.9773  0.0795  0.1963
 
              Baa    -0.0013    -0.699    -0.250    -0.233  0.2309 -0.6241  0.7464
    26 H(1)   Bbb    -0.0012    -0.634    -0.226    -0.211  0.6821 -0.4433 -0.5816
              Bcc     0.0025     1.333     0.476     0.445  0.6939  0.6434  0.3233
 
              Baa    -4.0416  -572.214  -204.180  -190.870  0.2977  0.5749  0.7622
    27 Cu(63) Bbb     1.2066   170.838    60.959    56.985 -0.3117  0.8131 -0.4916
              Bcc     2.8349   401.376   143.221   133.885  0.9024  0.0912 -0.4212
 
              Baa    -0.1995   -10.439    -3.725    -3.482  0.7894 -0.0724 -0.6096
    28 Cl(35) Bbb    -0.1984   -10.384    -3.705    -3.464  0.6081  0.2284  0.7603
              Bcc     0.3979    20.824     7.430     6.946 -0.0842  0.9709 -0.2243
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul 15 23:45:51 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 3.76826767D-01 5.54581485D+00-4.86737841D+00
 Polarizability= 1.69296223D+02-2.19689070D+00 1.61266568D+02
                -4.45795487D+00-5.08222912D+00 1.34400363D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -32.1009  -14.1818   -7.4686    0.0057    0.0078    0.0081
 Low frequencies ---   16.7661   43.5193   48.5389
 ******    1 imaginary frequencies (negative Signs) ****** 
 Diagonal vibrational polarizability:
      211.7098806     165.1938926     204.6793470
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --    -21.6872                40.7846                47.4559
 Red. masses --      5.1464                 6.0543                 4.9447
 Frc consts  --      0.0014                 0.0059                 0.0066
 IR Inten    --      0.5986                11.4696                 1.3310
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.05   0.29     0.19  -0.01   0.12     0.09  -0.02   0.08
     2   6     0.05   0.08   0.07     0.11   0.05   0.06     0.00   0.02   0.05
     3   1     0.08  -0.07   0.30     0.20   0.05   0.10     0.12   0.02   0.11
     4   1     0.19   0.05   0.43     0.29   0.00   0.17     0.11  -0.01   0.10
     5   1     0.04  -0.21   0.33     0.15  -0.11   0.16     0.10  -0.08   0.06
     6   6    -0.05  -0.04  -0.10     0.05   0.03   0.01     0.01   0.00   0.04
     7   8    -0.07  -0.07  -0.11     0.01  -0.02  -0.01    -0.02  -0.06  -0.06
     8   8    -0.11  -0.13  -0.22     0.05   0.07   0.01     0.06   0.07   0.15
     9   1    -0.07  -0.09  -0.21     0.09   0.12   0.03     0.08   0.12   0.23
    10   7     0.05   0.10   0.06     0.07   0.00   0.03    -0.06  -0.01  -0.03
    11   1     0.09   0.24   0.05     0.12   0.13   0.06    -0.04   0.08   0.10
    12   1     0.05   0.16   0.02     0.03   0.01   0.04    -0.13   0.00  -0.02
    13   1     0.07   0.12   0.11     0.09  -0.02   0.01    -0.06  -0.03  -0.06
    14   1    -0.02  -0.03  -0.06    -0.08  -0.07  -0.09     0.22  -0.01   0.00
    15   6    -0.01  -0.02  -0.05    -0.04   0.02  -0.01     0.04  -0.04   0.03
    16   1    -0.03  -0.05  -0.08     0.02   0.04   0.08     0.12  -0.23   0.28
    17   1     0.00  -0.02  -0.11    -0.09   0.19  -0.05     0.09  -0.25   0.31
    18   6    -0.01  -0.03  -0.08    -0.02   0.12   0.04     0.02  -0.20   0.24
    19   1    -0.02  -0.03  -0.01     0.08  -0.02   0.23    -0.04  -0.01  -0.14
    20   8     0.02   0.02  -0.02    -0.04   0.03  -0.01    -0.11   0.05  -0.11
    21   6     0.02   0.00  -0.05    -0.08   0.10  -0.05    -0.07   0.02  -0.04
    22   7    -0.02  -0.03  -0.02     0.05  -0.08   0.10    -0.01   0.03  -0.08
    23   1    -0.03  -0.05  -0.02     0.10  -0.20   0.11     0.00   0.11  -0.08
    24   8     0.04   0.00  -0.07    -0.18   0.24  -0.15    -0.12   0.04  -0.02
    25   1     0.01  -0.01  -0.07     0.02   0.22   0.12    -0.16  -0.23   0.27
    26   1     0.04  -0.01  -0.09    -0.20   0.27  -0.17    -0.08   0.01   0.04
    27  29    -0.02   0.00   0.00     0.02  -0.07   0.02    -0.02  -0.01  -0.09
    28  17     0.02   0.06   0.13    -0.11  -0.13  -0.10     0.11   0.06   0.05
                      4                      5                      6
                      A                      A                      A
 Frequencies --     54.3324               104.5155               110.8149
 Red. masses --      5.2797                 4.9513                 4.5339
 Frc consts  --      0.0092                 0.0319                 0.0328
 IR Inten    --      4.8404                14.9881                10.9743
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15   0.02  -0.03     0.21  -0.13   0.05     0.21  -0.08   0.00
     2   6     0.06   0.03  -0.02     0.00  -0.05   0.00     0.01  -0.02  -0.03
     3   1     0.16   0.09  -0.06     0.27  -0.04   0.10     0.25   0.05  -0.02
     4   1     0.22  -0.01  -0.03     0.27  -0.13   0.07     0.35  -0.12   0.01
     5   1     0.12  -0.03   0.00     0.22  -0.27   0.01     0.17  -0.22   0.02
     6   6     0.02   0.05  -0.02    -0.01  -0.03   0.01    -0.04   0.03   0.00
     7   8    -0.04  -0.04  -0.09     0.01   0.00   0.05    -0.02   0.10   0.13
     8   8     0.07   0.17   0.06    -0.02  -0.03  -0.01    -0.09   0.02  -0.11
     9   1     0.11   0.24   0.12    -0.01  -0.05  -0.05    -0.07  -0.02  -0.21
    10   7     0.03  -0.03  -0.04    -0.10  -0.15  -0.09    -0.08  -0.15  -0.07
    11   1     0.06   0.07  -0.01    -0.04   0.07   0.06     0.00   0.09   0.01
    12   1    -0.02  -0.03  -0.03    -0.20  -0.23  -0.01    -0.16  -0.26   0.03
    13   1     0.05  -0.06  -0.07    -0.11  -0.20  -0.23    -0.08  -0.21  -0.22
    14   1    -0.26   0.07   0.06    -0.02   0.03   0.00     0.04   0.08   0.04
    15   6    -0.11   0.06  -0.01     0.01   0.04   0.01    -0.02   0.03   0.00
    16   1    -0.12   0.35  -0.20    -0.01   0.05  -0.03    -0.03  -0.01   0.00
    17   1    -0.17   0.29  -0.13     0.00   0.08  -0.07     0.03  -0.12   0.11
    18   6    -0.08   0.24  -0.15     0.01   0.07  -0.03    -0.03  -0.07   0.02
    19   1     0.03   0.04   0.00     0.02   0.04   0.09    -0.07   0.05  -0.19
    20   8    -0.04  -0.13   0.05    -0.12   0.27  -0.13     0.10  -0.17   0.12
    21   6    -0.06  -0.07   0.06     0.01   0.08   0.00     0.01  -0.03   0.03
    22   7    -0.02   0.01  -0.02     0.01   0.02   0.05    -0.07   0.09  -0.08
    23   1     0.01   0.01  -0.02     0.03  -0.02   0.05    -0.13   0.19  -0.08
    24   8    -0.05  -0.12   0.12     0.14  -0.12   0.12    -0.06   0.07  -0.03
    25   1     0.07   0.23  -0.22     0.05   0.09  -0.02    -0.10  -0.14  -0.04
    26   1    -0.08  -0.06   0.10     0.22  -0.26   0.20    -0.12   0.18  -0.10
    27  29    -0.02  -0.06  -0.05    -0.01   0.02   0.01    -0.02   0.03   0.05
    28  17     0.07   0.02   0.12    -0.06   0.00  -0.03     0.08   0.02  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    122.6202               138.4498               172.4734
 Red. masses --     11.6571                 8.4791                 4.5179
 Frc consts  --      0.1033                 0.0958                 0.0792
 IR Inten    --      7.3185                 3.5003                27.6792
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.11  -0.07     0.00   0.09   0.02    -0.02   0.03   0.03
     2   6     0.05   0.06  -0.01     0.07   0.06   0.03    -0.05   0.03   0.03
     3   1    -0.10   0.12  -0.17    -0.02   0.03   0.01     0.01   0.01   0.08
     4   1     0.00   0.07  -0.09    -0.04   0.09   0.00    -0.06   0.04   0.02
     5   1    -0.11   0.18   0.01     0.01   0.14   0.02     0.02   0.02  -0.01
     6   6    -0.06   0.07  -0.04     0.12   0.07   0.06    -0.03   0.05   0.05
     7   8    -0.17  -0.04  -0.06     0.22   0.25   0.27     0.03   0.14   0.15
     8   8    -0.07   0.19  -0.09     0.02  -0.12  -0.14    -0.07  -0.03  -0.04
     9   1     0.02   0.27  -0.08    -0.04  -0.26  -0.30    -0.10  -0.09  -0.11
    10   7     0.11   0.05   0.12     0.08   0.09   0.03    -0.07   0.01  -0.02
    11   1     0.11   0.01  -0.10     0.06   0.02   0.04    -0.06   0.05   0.05
    12   1     0.20   0.09   0.07     0.09   0.15  -0.01    -0.11   0.06  -0.03
    13   1     0.17   0.05   0.21     0.09   0.11   0.08    -0.04  -0.01   0.01
    14   1    -0.07  -0.06  -0.04    -0.08  -0.01  -0.04    -0.07  -0.16  -0.02
    15   6    -0.07  -0.04  -0.02    -0.09  -0.03  -0.06     0.03  -0.08   0.05
    16   1    -0.13  -0.16  -0.05    -0.03   0.09   0.00     0.04  -0.10   0.07
    17   1    -0.04  -0.10  -0.13    -0.12   0.01   0.10    -0.04   0.17  -0.21
    18   6    -0.08  -0.09  -0.06    -0.09   0.01   0.00     0.05   0.07   0.02
    19   1    -0.10  -0.04   0.05     0.03  -0.04  -0.25    -0.01  -0.11   0.47
    20   8    -0.13   0.23  -0.07    -0.23  -0.03  -0.18     0.03  -0.01   0.04
    21   6    -0.04   0.05  -0.03    -0.17  -0.08  -0.07     0.03  -0.02   0.03
    22   7    -0.11  -0.04   0.06    -0.03  -0.04  -0.15     0.08  -0.16   0.18
    23   1    -0.17  -0.07   0.06    -0.10   0.06  -0.15     0.28  -0.39   0.19
    24   8     0.08  -0.06  -0.01    -0.19  -0.16   0.04     0.03   0.02  -0.02
    25   1    -0.08  -0.06  -0.03    -0.11  -0.04  -0.04     0.17   0.25   0.16
    26   1     0.14  -0.20   0.01    -0.14  -0.17   0.14     0.03  -0.01  -0.04
    27  29    -0.06  -0.06   0.16     0.06   0.00   0.02    -0.07  -0.03  -0.10
    28  17     0.33  -0.10  -0.16     0.02  -0.03   0.04     0.10   0.04  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    189.5191               193.9798               236.0972
 Red. masses --      6.7188                 6.3569                 1.4836
 Frc consts  --      0.1422                 0.1409                 0.0487
 IR Inten    --     14.7761                25.4039                12.9015
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.05  -0.01     0.06   0.03  -0.04    -0.04  -0.07   0.03
     2   6     0.02   0.00   0.05     0.06   0.02  -0.02     0.02  -0.05  -0.03
     3   1    -0.09   0.05  -0.08     0.12  -0.05   0.11    -0.23   0.13  -0.43
     4   1    -0.04   0.01  -0.04    -0.11   0.06  -0.07     0.47  -0.17   0.13
     5   1    -0.08   0.12   0.04     0.18   0.08  -0.17    -0.41  -0.18   0.43
     6   6    -0.05   0.04   0.06     0.14  -0.01  -0.02     0.01  -0.02  -0.01
     7   8    -0.07   0.06   0.16     0.19   0.02  -0.02     0.02   0.01   0.04
     8   8    -0.12   0.06  -0.08     0.15  -0.14  -0.02     0.03   0.04   0.02
     9   1    -0.06   0.06  -0.18     0.08  -0.17   0.03     0.01  -0.01  -0.03
    10   7     0.06  -0.03   0.13     0.05   0.07  -0.08     0.07  -0.01   0.02
    11   1     0.07  -0.05  -0.01     0.02   0.00   0.02     0.06  -0.06  -0.08
    12   1     0.09   0.08   0.05     0.05   0.12  -0.11     0.12   0.01  -0.01
    13   1     0.12  -0.03   0.23     0.06   0.08  -0.02     0.07   0.01   0.08
    14   1     0.18   0.22   0.04    -0.13   0.05   0.09    -0.03  -0.01   0.00
    15   6     0.08   0.15  -0.01    -0.15   0.03   0.07    -0.03  -0.01   0.00
    16   1     0.11   0.13   0.04    -0.30  -0.16  -0.08    -0.04  -0.08   0.02
    17   1     0.13  -0.04   0.21    -0.03  -0.24  -0.04    -0.02   0.00  -0.06
    18   6     0.07   0.03   0.06    -0.18  -0.15  -0.05    -0.03  -0.01   0.00
    19   1     0.10   0.18  -0.34    -0.17   0.05   0.00    -0.02  -0.01   0.01
    20   8     0.08   0.09  -0.02     0.00   0.14   0.22    -0.01   0.01   0.03
    21   6     0.08   0.10   0.00    -0.02   0.08   0.11    -0.01   0.00   0.00
    22   7     0.02   0.21  -0.13    -0.20   0.06   0.06    -0.02  -0.01   0.00
    23   1    -0.05   0.39  -0.14    -0.21   0.10   0.06     0.00  -0.02   0.00
    24   8     0.10   0.06   0.05     0.11   0.10   0.00     0.02  -0.01  -0.01
    25   1    -0.04  -0.07  -0.01    -0.24  -0.22  -0.10    -0.03   0.03   0.05
    26   1     0.10   0.08   0.05     0.08   0.02  -0.10     0.01  -0.02  -0.03
    27  29    -0.03  -0.17  -0.08    -0.06  -0.03  -0.06     0.00   0.00  -0.02
    28  17    -0.05  -0.04   0.04     0.01  -0.05   0.03    -0.01   0.05  -0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    242.7632               248.0467               259.5177
 Red. masses --      1.4111                 3.8370                 2.3947
 Frc consts  --      0.0490                 0.1391                 0.0950
 IR Inten    --      6.6529                16.4177                13.5187
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02   0.01     0.06  -0.02  -0.07     0.10   0.16  -0.12
     2   6     0.00  -0.01   0.00     0.11  -0.09   0.05     0.02   0.07   0.10
     3   1    -0.03  -0.01  -0.02     0.19  -0.22   0.29     0.03   0.48  -0.48
     4   1     0.02  -0.01   0.03    -0.40   0.04  -0.19     0.45  -0.10  -0.25
     5   1    -0.04  -0.03   0.04     0.37   0.15  -0.38    -0.11   0.21   0.12
     6   6    -0.01   0.00   0.00     0.05  -0.07   0.05     0.00   0.00   0.06
     7   8     0.00   0.01   0.01    -0.03  -0.12   0.08    -0.01  -0.06  -0.05
     8   8    -0.01   0.02   0.00     0.01  -0.01  -0.03    -0.03  -0.16   0.00
     9   1    -0.01   0.01  -0.01     0.09   0.04  -0.05    -0.02  -0.07   0.15
    10   7     0.00   0.00   0.00     0.16  -0.05   0.10    -0.03  -0.01   0.06
    11   1     0.00  -0.01  -0.01     0.13  -0.16   0.01     0.00   0.04   0.11
    12   1     0.01   0.01  -0.01     0.22   0.02   0.04    -0.09  -0.04   0.10
    13   1     0.01   0.00   0.02     0.18  -0.02   0.19    -0.02  -0.05  -0.01
    14   1     0.00  -0.02   0.06    -0.02  -0.02   0.00     0.01  -0.01   0.00
    15   6     0.03  -0.02   0.04    -0.01  -0.03   0.00     0.02   0.00   0.00
    16   1    -0.01   0.46  -0.29    -0.01   0.00   0.00     0.02   0.06  -0.02
    17   1     0.07  -0.19   0.37    -0.02   0.01  -0.02     0.01   0.00   0.04
    18   6     0.03  -0.05  -0.10    -0.01   0.00  -0.01     0.02   0.01   0.00
    19   1     0.01  -0.02   0.08    -0.02  -0.02   0.03     0.00   0.00   0.02
    20   8    -0.02   0.02  -0.02    -0.02  -0.01   0.00     0.00   0.00  -0.02
    21   6     0.01   0.00   0.03    -0.02  -0.02   0.00     0.00   0.00   0.00
    22   7     0.03  -0.02   0.05     0.00  -0.02   0.00     0.01   0.00   0.01
    23   1     0.06  -0.05   0.05     0.03  -0.04   0.00     0.02  -0.02   0.01
    24   8    -0.06   0.05   0.03    -0.02  -0.01  -0.02    -0.01   0.00   0.00
    25   1     0.01  -0.45  -0.50     0.01   0.01   0.00     0.02  -0.03  -0.04
    26   1    -0.02   0.02   0.09    -0.02  -0.02  -0.01     0.00   0.00   0.01
    27  29     0.00   0.00  -0.01    -0.05  -0.01   0.01    -0.02   0.00   0.00
    28  17     0.00   0.01   0.00    -0.04   0.19  -0.07    -0.01   0.02  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    281.6517               320.2673               328.4655
 Red. masses --      9.8346                 8.6005                 2.1552
 Frc consts  --      0.4597                 0.5198                 0.1370
 IR Inten    --     63.0023                77.8424                13.4529
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.07   0.01    -0.04   0.03   0.06     0.01   0.00  -0.01
     2   6     0.05  -0.02  -0.10    -0.09   0.12  -0.10     0.01  -0.01   0.01
     3   1    -0.03  -0.07  -0.07    -0.05  -0.01   0.08     0.01  -0.01   0.00
     4   1     0.13  -0.03   0.09     0.02   0.12   0.17    -0.02  -0.01  -0.02
     5   1    -0.07  -0.14   0.09    -0.07  -0.10   0.08     0.02   0.01  -0.02
     6   6     0.11  -0.03  -0.06     0.01   0.08  -0.11     0.00  -0.01   0.01
     7   8     0.14   0.02  -0.01     0.11   0.14  -0.15    -0.02  -0.02   0.01
     8   8     0.18  -0.07   0.03     0.08  -0.08   0.05    -0.01   0.01   0.00
     9   1     0.07  -0.15   0.05    -0.07  -0.15   0.14     0.01   0.02  -0.01
    10   7     0.09   0.07  -0.08    -0.14   0.05  -0.13     0.02  -0.01   0.02
    11   1     0.05  -0.03  -0.09    -0.13   0.20  -0.04     0.02  -0.02   0.00
    12   1     0.19   0.20  -0.19    -0.20  -0.03  -0.06     0.02  -0.01   0.02
    13   1     0.17   0.10   0.13    -0.14   0.01  -0.23     0.01   0.00   0.01
    14   1     0.21   0.06  -0.06    -0.02  -0.02  -0.02    -0.06  -0.03  -0.07
    15   6     0.16   0.05  -0.06    -0.02  -0.02  -0.01    -0.06   0.00  -0.04
    16   1     0.31   0.26   0.04     0.15   0.36   0.05     0.19   0.53   0.09
    17   1     0.09   0.12   0.23    -0.07   0.04   0.40    -0.14   0.03   0.64
    18   6     0.18   0.11   0.05     0.00   0.07   0.10    -0.06   0.10   0.15
    19   1    -0.06   0.06   0.05     0.12  -0.03  -0.15     0.01  -0.03   0.04
    20   8     0.09  -0.09  -0.19     0.01   0.01   0.03     0.01   0.01   0.06
    21   6     0.09   0.00  -0.09     0.00  -0.02  -0.02    -0.02  -0.01  -0.04
    22   7     0.04   0.09  -0.02     0.03  -0.04  -0.02     0.01  -0.05  -0.03
    23   1     0.08   0.03  -0.01    -0.09   0.04  -0.03     0.03  -0.10  -0.03
    24   8    -0.04  -0.01   0.05     0.07  -0.03  -0.06     0.11  -0.06  -0.11
    25   1     0.16   0.04  -0.02    -0.05  -0.10  -0.06    -0.18  -0.18  -0.09
    26   1    -0.03   0.10   0.13     0.05  -0.06  -0.11     0.06  -0.09  -0.20
    27  29    -0.27   0.04   0.08     0.01  -0.19   0.12     0.00   0.03  -0.02
    28  17     0.03  -0.09   0.03    -0.03   0.22  -0.08     0.01  -0.04   0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    365.3753               395.6376               451.7626
 Red. masses --      2.8549                 2.9200                 3.1352
 Frc consts  --      0.2246                 0.2693                 0.3770
 IR Inten    --     15.7670                 0.3214                28.2904
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.01     0.12  -0.10  -0.08     0.06  -0.04  -0.07
     2   6     0.01   0.00   0.01    -0.08  -0.02  -0.11    -0.08  -0.05   0.02
     3   1    -0.03   0.00   0.00     0.27   0.02   0.08     0.14   0.20  -0.10
     4   1    -0.03   0.02   0.01     0.15  -0.10  -0.07     0.21  -0.19  -0.15
     5   1    -0.02   0.04   0.02     0.21  -0.30  -0.21     0.05  -0.12  -0.07
     6   6     0.01   0.00   0.01    -0.14   0.01  -0.04     0.03  -0.09   0.05
     7   8     0.00  -0.01   0.00    -0.03   0.12  -0.03    -0.03  -0.12   0.12
     8   8     0.00   0.01  -0.01    -0.08  -0.09   0.15    -0.01   0.06  -0.05
     9   1     0.02   0.01  -0.02    -0.22  -0.14   0.27     0.13   0.11  -0.16
    10   7    -0.01  -0.01   0.00     0.09   0.09   0.08    -0.08   0.24  -0.15
    11   1     0.00   0.00   0.02     0.03   0.02  -0.21    -0.21  -0.09   0.16
    12   1    -0.03  -0.02   0.02     0.34   0.23  -0.08     0.03   0.46  -0.32
    13   1    -0.01  -0.02  -0.03     0.12   0.19   0.37    -0.10   0.39   0.16
    14   1    -0.01   0.05  -0.27    -0.01   0.01  -0.03    -0.01  -0.01   0.00
    15   6    -0.06   0.16  -0.14    -0.01   0.02  -0.02     0.00  -0.01   0.01
    16   1    -0.04  -0.13   0.06    -0.02  -0.03   0.01     0.03   0.04   0.01
    17   1     0.05  -0.21   0.15     0.00  -0.02   0.01    -0.02   0.02   0.03
    18   6    -0.11  -0.07   0.02    -0.02  -0.01   0.00     0.00   0.01   0.01
    19   1     0.00   0.15   0.49     0.02   0.01   0.03    -0.01  -0.01  -0.03
    20   8     0.09  -0.09  -0.09     0.00   0.00  -0.01     0.01  -0.01  -0.01
    21   6     0.00   0.11  -0.10     0.00   0.01  -0.01     0.02   0.00   0.00
    22   7    -0.01   0.02   0.13     0.01   0.00   0.00    -0.03   0.00   0.02
    23   1     0.14  -0.33   0.15     0.02  -0.03   0.00    -0.09   0.03   0.02
    24   8     0.01  -0.06   0.10     0.00   0.00   0.01     0.01   0.01   0.00
    25   1    -0.40  -0.17   0.03    -0.06  -0.01   0.01     0.02   0.01   0.01
    26   1    -0.12   0.25   0.03    -0.02   0.03   0.00     0.01   0.00   0.00
    27  29     0.02  -0.01   0.00     0.02   0.00  -0.01     0.02  -0.02   0.02
    28  17     0.00   0.02   0.00     0.01  -0.01   0.00     0.00   0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    516.0418               529.1698               554.0115
 Red. masses --      3.1863                 3.0644                 1.4086
 Frc consts  --      0.4999                 0.5056                 0.2547
 IR Inten    --      6.4896                66.4138               104.4439
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
     3   1     0.00   0.00   0.00     0.01   0.01   0.00     0.01   0.01   0.01
     4   1     0.00   0.01   0.00     0.01   0.00  -0.01     0.00  -0.01  -0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02  -0.01
     6   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     7   8    -0.01   0.00   0.01    -0.01  -0.02   0.01     0.01   0.01  -0.01
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     9   1     0.00  -0.01   0.00     0.01   0.00   0.00     0.02   0.02   0.00
    10   7     0.00   0.01  -0.02    -0.01   0.03  -0.03     0.00  -0.01   0.03
    11   1    -0.01   0.01   0.00    -0.02   0.00   0.02     0.00  -0.01   0.00
    12   1     0.00   0.04  -0.04    -0.01   0.02  -0.03     0.01  -0.01   0.02
    13   1     0.02   0.02   0.01    -0.03   0.04  -0.04     0.00  -0.01   0.03
    14   1     0.05   0.22   0.15    -0.01  -0.02  -0.13     0.07  -0.03   0.02
    15   6     0.03   0.15   0.08     0.00   0.02  -0.08     0.03  -0.03   0.04
    16   1    -0.21  -0.15  -0.08    -0.06  -0.15  -0.03     0.04   0.07  -0.03
    17   1     0.31  -0.18  -0.15     0.12  -0.12  -0.06     0.00   0.04   0.01
    18   6     0.03  -0.04  -0.03     0.00  -0.05  -0.05     0.07   0.01   0.00
    19   1     0.12   0.23   0.30     0.33  -0.03  -0.12    -0.14   0.00   0.01
    20   8    -0.12  -0.06   0.04    -0.02   0.08   0.15    -0.04   0.01  -0.02
    21   6    -0.11  -0.07   0.01    -0.07   0.06   0.00    -0.02  -0.01  -0.01
    22   7     0.15   0.17   0.07     0.23  -0.10  -0.16    -0.08   0.04   0.06
    23   1     0.34   0.00   0.08     0.27  -0.08  -0.16    -0.13   0.05   0.06
    24   8     0.03  -0.08  -0.18     0.00  -0.04   0.09     0.03  -0.07  -0.01
    25   1    -0.05  -0.11  -0.08    -0.12  -0.06  -0.01     0.16   0.02  -0.03
    26   1     0.08  -0.37  -0.30    -0.37   0.56  -0.27    -0.45   0.64  -0.52
    27  29    -0.01   0.00   0.01    -0.03   0.01   0.01     0.01   0.00  -0.01
    28  17     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    559.6736               564.6163               629.9563
 Red. masses --      2.0583                 1.5794                 3.2768
 Frc consts  --      0.3799                 0.2967                 0.7662
 IR Inten    --     62.8458               130.0031                39.5259
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.07   0.02    -0.02   0.01   0.02     0.00   0.00   0.00
     2   6     0.11   0.04  -0.02     0.07   0.01  -0.04     0.00   0.00  -0.01
     3   1    -0.11  -0.10  -0.05    -0.08  -0.08   0.00     0.00  -0.01   0.00
     4   1    -0.07   0.13   0.05    -0.05   0.10   0.10     0.00   0.01   0.01
     5   1    -0.03   0.20   0.09    -0.06   0.05   0.08     0.00   0.00   0.00
     6   6    -0.05  -0.01   0.00    -0.01   0.03   0.03     0.00   0.00   0.00
     7   8    -0.10  -0.03   0.05    -0.06   0.01   0.06    -0.01   0.00   0.01
     8   8    -0.02  -0.02   0.12    -0.05  -0.08  -0.01     0.00   0.00   0.00
     9   1    -0.39  -0.62  -0.43     0.20   0.53   0.74    -0.01   0.00   0.01
    10   7     0.07   0.00  -0.15     0.06  -0.01  -0.12     0.01   0.01  -0.01
    11   1     0.12   0.13  -0.02     0.07  -0.01  -0.03     0.00   0.01  -0.01
    12   1    -0.02   0.05  -0.16     0.00   0.04  -0.13     0.01   0.00   0.00
    13   1     0.09  -0.01  -0.14     0.07  -0.01  -0.10     0.01   0.00  -0.02
    14   1     0.00  -0.01   0.01     0.00   0.00   0.01     0.22  -0.04  -0.27
    15   6     0.00  -0.01   0.01     0.00   0.00   0.01     0.07   0.01  -0.17
    16   1     0.00   0.01   0.00     0.00   0.01   0.00     0.34   0.04   0.00
    17   1    -0.01   0.01   0.00    -0.01   0.01   0.00     0.10   0.04   0.04
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.20  -0.01  -0.02
    19   1    -0.01  -0.01  -0.03     0.00   0.00  -0.02    -0.35   0.05   0.34
    20   8     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.06   0.21
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.04  -0.09
    22   7    -0.02   0.00   0.01    -0.01   0.00   0.01    -0.13   0.05  -0.01
    23   1    -0.05   0.03   0.01    -0.03   0.02   0.00     0.00  -0.31   0.00
    24   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.10  -0.07   0.01
    25   1     0.02   0.01   0.00     0.01   0.00   0.00     0.19   0.01   0.00
    26   1    -0.05   0.08  -0.06    -0.02   0.04  -0.03     0.11  -0.31   0.29
    27  29     0.01   0.00   0.00     0.01   0.00   0.00     0.01  -0.01   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    674.9022               698.8719               729.7351
 Red. masses --      1.3577                 1.6700                 3.6971
 Frc consts  --      0.3644                 0.4806                 1.1600
 IR Inten    --     60.2786                42.8359                53.6659
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.01     0.00   0.03   0.00    -0.01  -0.13  -0.03
     2   6     0.01  -0.01   0.03    -0.03   0.04  -0.06     0.10  -0.12   0.15
     3   1    -0.03  -0.01  -0.01     0.03   0.04   0.04    -0.08  -0.16  -0.14
     4   1    -0.03   0.01   0.00     0.04   0.05   0.04    -0.08  -0.21  -0.12
     5   1    -0.02   0.08   0.05     0.01  -0.06  -0.02    -0.03   0.08   0.02
     6   6     0.00   0.02   0.02     0.01  -0.03  -0.05    -0.01   0.10   0.19
     7   8     0.03   0.02  -0.05    -0.04  -0.03   0.06     0.09   0.06  -0.17
     8   8    -0.01   0.01  -0.01     0.04  -0.01   0.00    -0.16   0.02   0.01
     9   1     0.01   0.01  -0.03     0.02  -0.01   0.05    -0.10   0.00  -0.14
    10   7    -0.06  -0.11  -0.04    -0.01   0.03   0.03     0.09   0.09  -0.09
    11   1    -0.01   0.01   0.06    -0.02   0.05  -0.07     0.02  -0.19   0.23
    12   1     0.00   0.49  -0.42     0.02  -0.16   0.14    -0.03  -0.15   0.10
    13   1     0.29  -0.10   0.60    -0.02  -0.03  -0.13    -0.21   0.18  -0.39
    14   1     0.00   0.02   0.03    -0.03   0.05   0.13    -0.02   0.04   0.07
    15   6    -0.01  -0.01   0.00    -0.01  -0.03   0.03     0.00  -0.01   0.01
    16   1     0.00   0.00   0.01    -0.01   0.02   0.01     0.01   0.00   0.01
    17   1    -0.03   0.01   0.00    -0.09   0.04   0.00    -0.04   0.02   0.00
    18   6    -0.02   0.00   0.00    -0.04   0.00   0.01    -0.01   0.00   0.00
    19   1    -0.12   0.01   0.14    -0.39   0.05   0.46    -0.22   0.04   0.27
    20   8     0.00   0.01   0.00     0.00   0.02  -0.03     0.00   0.02  -0.01
    21   6     0.02  -0.02   0.02     0.06  -0.06   0.05     0.03  -0.04   0.03
    22   7    -0.01   0.01  -0.04    -0.04   0.04  -0.12    -0.02   0.03  -0.07
    23   1     0.18  -0.10  -0.04     0.59  -0.30  -0.10     0.33  -0.17  -0.06
    24   8     0.00   0.01   0.00     0.01   0.03   0.01     0.00   0.01   0.00
    25   1    -0.01   0.01   0.01     0.02   0.03   0.01     0.01   0.01   0.01
    26   1    -0.02   0.05  -0.01    -0.04   0.12  -0.04    -0.02   0.06  -0.01
    27  29     0.01   0.00   0.01     0.01  -0.01   0.01    -0.01  -0.01   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    783.3435               787.2377               857.5525
 Red. masses --      4.3892                 4.1602                 3.0641
 Frc consts  --      1.5869                 1.5191                 1.3276
 IR Inten    --      2.6852                 9.1643                 5.4908
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.01    -0.03  -0.10  -0.07     0.00  -0.01   0.00
     2   6     0.00   0.01  -0.01    -0.03   0.07  -0.10     0.00   0.00   0.00
     3   1     0.00  -0.05   0.02     0.00  -0.25   0.09    -0.01  -0.01  -0.01
     4   1     0.01   0.03   0.04     0.13   0.19   0.28    -0.01  -0.01  -0.01
     5   1    -0.01  -0.08  -0.01    -0.10  -0.49  -0.05     0.00   0.01   0.00
     6   6     0.03   0.05   0.04     0.18   0.32   0.22     0.00   0.00  -0.01
     7   8    -0.02  -0.01  -0.01    -0.16  -0.07  -0.02    -0.01   0.00   0.00
     8   8     0.01  -0.01  -0.01     0.08  -0.08  -0.06     0.01   0.00   0.00
     9   1    -0.02  -0.05  -0.02    -0.15  -0.30  -0.10    -0.01  -0.01   0.01
    10   7     0.00   0.00   0.00    -0.03   0.00   0.03     0.00   0.00   0.01
    11   1    -0.03  -0.05   0.01    -0.16  -0.28  -0.02     0.01   0.01   0.01
    12   1     0.02   0.02  -0.02     0.06   0.01   0.00    -0.01   0.01   0.00
    13   1     0.03  -0.01   0.04     0.07  -0.04   0.12    -0.01   0.00   0.01
    14   1     0.26  -0.19  -0.16    -0.04   0.02   0.02    -0.30   0.11  -0.03
    15   6    -0.02  -0.05   0.11     0.00   0.01  -0.02    -0.02   0.10  -0.15
    16   1    -0.21   0.15  -0.13     0.03  -0.02   0.02     0.48  -0.18   0.13
    17   1     0.04   0.05  -0.15    -0.01  -0.01   0.02     0.29  -0.13   0.18
    18   6     0.07  -0.02   0.02    -0.01   0.00   0.00     0.14   0.02  -0.05
    19   1    -0.23  -0.12   0.03     0.06   0.01  -0.04     0.07   0.00   0.01
    20   8    -0.06  -0.19  -0.04     0.01   0.03   0.01    -0.14  -0.06  -0.04
    21   6    -0.23   0.31  -0.01     0.03  -0.04   0.00     0.00  -0.09   0.21
    22   7    -0.04  -0.06  -0.10     0.01   0.01   0.02    -0.06  -0.08  -0.02
    23   1     0.24  -0.03  -0.10    -0.07   0.03   0.02    -0.24  -0.22  -0.02
    24   8     0.17   0.08   0.07    -0.03  -0.02  -0.01     0.09   0.13   0.04
    25   1     0.42  -0.05  -0.15    -0.06   0.01   0.02    -0.33   0.01   0.13
    26   1     0.19  -0.27  -0.15    -0.03   0.04   0.03     0.02  -0.06  -0.26
    27  29     0.00   0.00   0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    872.5683               972.6988               984.9653
 Red. masses --      2.8506                 2.4128                 2.1840
 Frc consts  --      1.2787                 1.3450                 1.2484
 IR Inten    --      5.8530                20.4872                22.2954
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.16   0.02    -0.06   0.10   0.11     0.00   0.00   0.00
     2   6    -0.11   0.03  -0.13    -0.12  -0.14   0.08     0.00  -0.01   0.00
     3   1     0.15   0.19   0.28     0.23   0.61   0.24     0.01   0.02   0.01
     4   1     0.23   0.38   0.32     0.13  -0.26  -0.17     0.00  -0.01  -0.01
     5   1    -0.02  -0.34  -0.03     0.14  -0.04  -0.13     0.01   0.00   0.00
     6   6     0.00  -0.07   0.15     0.01   0.07  -0.04     0.00   0.00   0.00
     7   8     0.14  -0.08  -0.03    -0.08   0.05  -0.01     0.00   0.00   0.00
     8   8    -0.14   0.03   0.03     0.08  -0.02  -0.03     0.00   0.00   0.00
     9   1     0.13   0.12  -0.25    -0.08  -0.11   0.05     0.00   0.00   0.00
    10   7     0.08  -0.05  -0.04     0.12  -0.06  -0.08     0.00   0.00   0.00
    11   1    -0.10  -0.24  -0.20    -0.16  -0.37   0.09    -0.01  -0.01   0.00
    12   1     0.22  -0.15  -0.03     0.14  -0.04  -0.10     0.01   0.00   0.00
    13   1     0.11  -0.07  -0.05    -0.11   0.10  -0.11     0.00   0.00   0.00
    14   1    -0.02   0.01   0.00     0.00   0.00   0.00    -0.28   0.10   0.18
    15   6     0.00   0.00  -0.01     0.00  -0.01   0.00    -0.07   0.11   0.12
    16   1     0.02  -0.01   0.01     0.01   0.01   0.00    -0.35  -0.17  -0.01
    17   1     0.01  -0.01   0.01    -0.03   0.01   0.00     0.70  -0.24  -0.04
    18   6     0.01   0.00   0.00     0.00   0.00   0.00     0.12   0.09   0.05
    19   1     0.01   0.00  -0.01    -0.01   0.01   0.02    -0.05  -0.11  -0.04
    20   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.07   0.03  -0.01
    21   6     0.00   0.00   0.01     0.00   0.00   0.00     0.02   0.01  -0.05
    22   7     0.00   0.00   0.00     0.00   0.01   0.00    -0.09  -0.13  -0.05
    23   1    -0.02   0.00   0.00     0.01   0.00   0.00     0.08  -0.05  -0.06
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.05  -0.03
    25   1    -0.02   0.00   0.01     0.01   0.01   0.00    -0.14  -0.15  -0.10
    26   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02   0.04   0.09
    27  29    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1071.8257              1078.5365              1103.7832
 Red. masses --      1.4815                 1.8366                 1.4292
 Frc consts  --      1.0028                 1.2587                 1.0259
 IR Inten    --      5.0441                 3.1134                11.7911
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00    -0.12  -0.11  -0.02     0.03  -0.05   0.08
     2   6     0.00  -0.01   0.00    -0.01   0.19   0.06    -0.11   0.03  -0.08
     3   1    -0.01  -0.02  -0.01     0.14   0.31   0.11    -0.09   0.07  -0.21
     4   1    -0.01   0.02   0.01     0.08  -0.37  -0.20    -0.23  -0.29  -0.26
     5   1     0.00   0.02   0.02     0.07  -0.30  -0.27     0.09   0.44   0.08
     6   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.03   0.04   0.06
     7   8     0.00   0.00   0.00     0.02  -0.02   0.01     0.01  -0.03   0.00
     8   8     0.00   0.00   0.00    -0.02   0.00   0.01    -0.01   0.00  -0.01
     9   1     0.00   0.00   0.00     0.05   0.02  -0.06     0.05   0.02  -0.04
    10   7     0.00   0.00   0.00     0.07  -0.02  -0.03     0.02  -0.01  -0.02
    11   1    -0.01   0.00   0.01     0.10   0.22  -0.05    -0.12   0.46   0.02
    12   1     0.03  -0.01   0.00    -0.35   0.16   0.00     0.40  -0.26   0.01
    13   1    -0.02   0.02   0.01     0.35  -0.27  -0.15     0.14  -0.05   0.09
    14   1    -0.47  -0.15   0.11    -0.03  -0.01   0.01     0.01   0.01   0.00
    15   6    -0.07  -0.09   0.06     0.00  -0.01   0.00     0.00   0.01   0.00
    16   1     0.49  -0.17   0.12     0.04  -0.02   0.01     0.01   0.01   0.00
    17   1     0.02  -0.06   0.23     0.00  -0.01   0.02    -0.01   0.01   0.00
    18   6     0.05   0.00  -0.10     0.00   0.00  -0.01     0.00   0.00   0.00
    19   1    -0.13  -0.06  -0.07     0.00  -0.01  -0.02     0.03   0.01  -0.02
    20   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.07  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
    22   7     0.03   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.30   0.31   0.02     0.02   0.03   0.00     0.01   0.01   0.00
    24   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.34   0.08   0.14    -0.03   0.01   0.01     0.02   0.00   0.00
    26   1     0.01   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1115.1337              1183.7219              1189.5419
 Red. masses --      1.5451                 2.6457                 2.3753
 Frc consts  --      1.1321                 2.1842                 1.9803
 IR Inten    --    115.8068               190.5988                35.9751
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.01   0.04     0.05  -0.02  -0.11
     2   6     0.00   0.00   0.00     0.08  -0.05  -0.05    -0.16   0.10   0.16
     3   1     0.00  -0.01   0.01     0.05   0.16   0.06    -0.11  -0.42  -0.09
     4   1     0.01   0.02   0.01     0.04  -0.12  -0.07    -0.05   0.32   0.20
     5   1    -0.01  -0.02   0.00     0.07   0.02  -0.06    -0.18  -0.14   0.13
     6   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.04  -0.05  -0.03
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.01
     8   8     0.00   0.00   0.00    -0.02   0.00   0.01     0.05   0.01  -0.02
     9   1     0.00   0.00   0.00    -0.03  -0.01   0.01     0.02   0.01   0.03
    10   7     0.00   0.00   0.00    -0.06   0.04   0.01     0.12  -0.06  -0.04
    11   1     0.00  -0.02   0.00     0.09  -0.15  -0.08    -0.36   0.17   0.40
    12   1    -0.01   0.01   0.00     0.00  -0.10   0.08     0.21  -0.06  -0.08
    13   1     0.00   0.00   0.00     0.18  -0.13   0.05    -0.05   0.08  -0.04
    14   1    -0.01   0.21   0.15     0.36   0.19   0.13     0.13   0.07   0.06
    15   6    -0.14   0.07   0.02     0.22   0.11   0.10     0.08   0.04   0.04
    16   1     0.28   0.15  -0.03     0.32  -0.03   0.06     0.11  -0.01   0.02
    17   1    -0.29   0.12  -0.01    -0.24   0.03   0.15    -0.09   0.01   0.05
    18   6     0.08  -0.11   0.00    -0.10   0.01  -0.10    -0.04   0.00  -0.04
    19   1     0.58   0.31  -0.03     0.11  -0.07  -0.15     0.04  -0.02  -0.04
    20   8     0.02   0.01  -0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    21   6     0.01   0.00   0.00    -0.02   0.05   0.02    -0.01   0.02   0.00
    22   7    -0.05  -0.04   0.00    -0.10  -0.12  -0.01    -0.04  -0.04  -0.01
    23   1     0.27  -0.03  -0.01     0.29   0.04  -0.02     0.10   0.00  -0.01
    24   8    -0.01  -0.01  -0.02    -0.02  -0.04  -0.03    -0.01  -0.01  -0.01
    25   1     0.41   0.08   0.06    -0.37   0.16   0.15    -0.13   0.06   0.05
    26   1     0.00   0.04   0.05    -0.02  -0.07  -0.06    -0.01  -0.03  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1214.5006              1242.1829              1253.5831
 Red. masses --      1.2319                 1.1991                 1.4216
 Frc consts  --      1.0706                 1.0902                 1.3162
 IR Inten    --    169.5789                56.3477               125.1942
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04   0.00   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.02  -0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.06   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.02  -0.11  -0.02     0.00   0.01   0.00     0.00   0.00   0.00
     6   6     0.00  -0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.13  -0.04   0.10     0.02   0.01  -0.02     0.05   0.01  -0.03
    10   7    -0.06   0.06  -0.04     0.01  -0.01   0.00     0.00   0.00   0.00
    11   1    -0.19  -0.21   0.26     0.02   0.02  -0.03     0.01   0.01  -0.01
    12   1     0.32  -0.41   0.15    -0.03   0.05  -0.02    -0.01   0.01   0.00
    13   1     0.57  -0.34   0.16    -0.06   0.04  -0.02    -0.01   0.01   0.00
    14   1    -0.02  -0.06  -0.07     0.07  -0.27  -0.39     0.11  -0.03  -0.04
    15   6    -0.03  -0.02  -0.02     0.01  -0.01  -0.06     0.02  -0.04  -0.02
    16   1    -0.06   0.00  -0.01    -0.11   0.03  -0.01    -0.12  -0.08   0.00
    17   1     0.05  -0.01  -0.03     0.13  -0.03  -0.09     0.08  -0.02   0.02
    18   6     0.01   0.00   0.02    -0.01   0.02   0.03     0.00   0.04   0.00
    19   1     0.01   0.00  -0.03     0.14   0.01  -0.20     0.23   0.12  -0.08
    20   8     0.00   0.00   0.00     0.01   0.01   0.00    -0.08  -0.04   0.03
    21   6     0.01  -0.01   0.00     0.03  -0.03   0.04    -0.02  -0.06  -0.07
    22   7     0.01   0.02   0.01    -0.06   0.00   0.04    -0.05   0.01   0.02
    23   1     0.01   0.05   0.01     0.59   0.37   0.03     0.27   0.10   0.02
    24   8     0.00   0.00   0.00    -0.02   0.01   0.02     0.07   0.03  -0.02
    25   1     0.04  -0.03  -0.03     0.01  -0.06  -0.07    -0.11  -0.05  -0.04
    26   1     0.00   0.00   0.00    -0.08  -0.24  -0.29     0.21   0.55   0.63
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1257.5605              1300.2625              1320.8546
 Red. masses --      1.3165                 1.4793                 1.2375
 Frc consts  --      1.2267                 1.4735                 1.2721
 IR Inten    --    215.8920                84.7677                 4.9953
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.08   0.02  -0.04
     2   6     0.02  -0.01   0.02     0.00   0.00   0.00     0.08  -0.02   0.03
     3   1     0.03   0.02   0.04     0.00   0.01   0.01     0.09   0.11   0.18
     4   1     0.01   0.04   0.03     0.01   0.00   0.00     0.18   0.01   0.05
     5   1    -0.03  -0.02   0.01     0.00  -0.01  -0.01    -0.02  -0.25  -0.15
     6   6    -0.04  -0.02   0.03     0.00   0.00   0.00    -0.01   0.01   0.01
     7   8    -0.07   0.07  -0.02     0.00   0.00   0.00     0.01  -0.01   0.00
     8   8     0.04  -0.06   0.04     0.00   0.00   0.00     0.00   0.01  -0.01
     9   1     0.77   0.22  -0.54    -0.01   0.00   0.01    -0.09  -0.02   0.08
    10   7    -0.02   0.01  -0.02     0.00   0.00   0.00    -0.04  -0.03  -0.02
    11   1     0.07   0.05  -0.02     0.00   0.02   0.01     0.18   0.59   0.04
    12   1     0.10  -0.10   0.02     0.02   0.00  -0.01     0.43  -0.21  -0.06
    13   1     0.07  -0.03   0.05    -0.02   0.02   0.01    -0.30   0.24   0.18
    14   1    -0.01   0.00   0.00    -0.22  -0.12  -0.27     0.00   0.01   0.02
    15   6     0.00   0.00   0.00    -0.01   0.16   0.00     0.01   0.00   0.00
    16   1     0.01   0.00   0.00     0.05   0.14  -0.05     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.22   0.08  -0.04     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01  -0.08   0.01     0.00   0.00   0.00
    19   1    -0.02  -0.01   0.01    -0.53  -0.41  -0.10     0.02   0.02   0.01
    20   8     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.03  -0.01   0.04     0.00   0.00   0.00
    22   7     0.01   0.00   0.00     0.04  -0.04   0.02     0.00   0.00   0.00
    23   1    -0.03  -0.01   0.00     0.08   0.31   0.01     0.00  -0.01   0.00
    24   8     0.00   0.00   0.00     0.00  -0.02  -0.05     0.00   0.00   0.00
    25   1     0.01   0.00   0.00     0.23   0.04   0.04    -0.01   0.00   0.00
    26   1    -0.01  -0.02  -0.02     0.07   0.23   0.27     0.00  -0.01  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1370.6516              1383.7087              1417.1430
 Red. masses --      1.6165                 1.9227                 1.9065
 Frc consts  --      1.7893                 2.1690                 2.2558
 IR Inten    --    100.9264               257.7594               333.0119
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.03  -0.03     0.00  -0.02   0.00
     2   6     0.00  -0.01   0.00    -0.09  -0.11   0.05     0.00   0.04   0.02
     3   1     0.00  -0.01   0.00     0.04  -0.07   0.08     0.00   0.02  -0.02
     4   1     0.01   0.01   0.01     0.01   0.13   0.07    -0.03  -0.02  -0.01
     5   1     0.00  -0.01   0.00    -0.09   0.02   0.10     0.01   0.03   0.00
     6   6     0.00   0.00   0.01    -0.12  -0.02   0.13    -0.01  -0.01   0.00
     7   8     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.10   0.02  -0.07     0.01   0.00   0.00
     9   1    -0.01   0.00   0.01    -0.15  -0.09   0.14    -0.01  -0.01   0.00
    10   7     0.00   0.00   0.00     0.01   0.06  -0.03    -0.01  -0.01  -0.01
    11   1     0.01   0.06  -0.01     0.45   0.37  -0.46     0.09  -0.17  -0.12
    12   1    -0.02   0.00   0.01    -0.23  -0.01   0.10     0.11  -0.05  -0.02
    13   1    -0.01   0.00  -0.01     0.38  -0.24  -0.06    -0.07   0.05   0.03
    14   1     0.74  -0.20  -0.42    -0.03   0.02   0.02     0.58   0.38   0.18
    15   6    -0.13  -0.01   0.07     0.00   0.00   0.00    -0.11   0.03   0.00
    16   1     0.14  -0.16   0.05     0.00   0.01   0.00     0.08  -0.04   0.00
    17   1     0.12  -0.07   0.17    -0.01   0.01  -0.01     0.00   0.00   0.08
    18   6     0.02   0.04  -0.06     0.00   0.00   0.00     0.02   0.01  -0.03
    19   1    -0.01   0.03   0.08    -0.02  -0.02  -0.01    -0.32  -0.26  -0.02
    20   8     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.01   0.01
    21   6     0.05   0.04   0.12     0.00   0.00  -0.01    -0.03  -0.13  -0.15
    22   7     0.03   0.01  -0.02     0.00   0.00   0.00     0.03  -0.04   0.04
    23   1    -0.14  -0.05  -0.01     0.01   0.01   0.00     0.08   0.28   0.04
    24   8    -0.03  -0.05  -0.06     0.00   0.00   0.00     0.03   0.08   0.08
    25   1    -0.11   0.06   0.02     0.01   0.00   0.00    -0.08   0.05   0.04
    26   1     0.01   0.11   0.15     0.00   0.00  -0.01    -0.02  -0.14  -0.20
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1419.8208              1475.3556              1480.5722
 Red. masses --      1.4401                 1.3161                 1.4744
 Frc consts  --      1.7104                 1.6879                 1.9042
 IR Inten    --     62.0178                45.0595                71.5504
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.04  -0.02    -0.04  -0.12  -0.04    -0.01  -0.03  -0.01
     2   6     0.01  -0.13  -0.07     0.03   0.03  -0.03     0.01   0.01  -0.01
     3   1     0.04  -0.02   0.11     0.26   0.45   0.07     0.05   0.11  -0.01
     4   1     0.11   0.06   0.05     0.11   0.32   0.42     0.02   0.08   0.10
     5   1    -0.04  -0.04  -0.01     0.04   0.56  -0.01     0.02   0.12  -0.01
     6   6     0.05   0.02  -0.02    -0.05  -0.03   0.04    -0.01  -0.01   0.01
     7   8    -0.01   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
     8   8    -0.03  -0.01   0.02     0.03   0.01  -0.02     0.01   0.00   0.00
     9   1     0.05   0.03  -0.03    -0.06  -0.04   0.04    -0.01  -0.01   0.01
    10   7     0.04   0.02   0.04     0.00  -0.01   0.01     0.00   0.00   0.00
    11   1    -0.37   0.53   0.47    -0.15  -0.06   0.15    -0.03  -0.02   0.03
    12   1    -0.36   0.18   0.07     0.00   0.01   0.00     0.00   0.00   0.00
    13   1     0.19  -0.15  -0.11    -0.03   0.02   0.01    -0.02   0.02   0.00
    14   1     0.11   0.10   0.06    -0.04  -0.10  -0.09     0.14   0.41   0.38
    15   6    -0.02   0.00   0.00     0.00   0.01   0.02    -0.01  -0.05  -0.10
    16   1     0.01   0.00   0.00    -0.05   0.01  -0.03     0.33  -0.08   0.19
    17   1     0.00   0.00   0.01    -0.04   0.01   0.05     0.28  -0.12  -0.21
    18   6     0.01   0.00   0.00     0.01  -0.01  -0.01    -0.08   0.04   0.03
    19   1    -0.07  -0.06  -0.02     0.03   0.03   0.01    -0.12  -0.13  -0.06
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    21   6    -0.01  -0.03  -0.04    -0.01  -0.02  -0.01     0.01   0.09   0.08
    22   7     0.01  -0.01   0.01     0.00   0.00  -0.01     0.01  -0.02   0.03
    23   1     0.02   0.06   0.01    -0.03  -0.04  -0.01     0.12   0.16   0.03
    24   8     0.01   0.02   0.02     0.00   0.01   0.01    -0.02  -0.04  -0.04
    25   1    -0.02   0.00   0.01    -0.04   0.04   0.05     0.31  -0.14  -0.28
    26   1    -0.01  -0.03  -0.05     0.00  -0.01  -0.01     0.00   0.08   0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1495.1995              1512.7690              1544.3352
 Red. masses --      1.3637                 2.0049                 1.0528
 Frc consts  --      1.7963                 2.7033                 1.4793
 IR Inten    --     28.9753               144.1181                13.1389
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.01  -0.04  -0.08    -0.04   0.02  -0.01
     2   6     0.00   0.00   0.00    -0.08  -0.03   0.09    -0.01   0.03  -0.01
     3   1     0.00  -0.03   0.02     0.34   0.09   0.41    -0.02  -0.48   0.36
     4   1     0.00  -0.02  -0.03    -0.03   0.10   0.06     0.60  -0.30  -0.08
     5   1    -0.02  -0.02   0.02    -0.35   0.31   0.40     0.04   0.39  -0.03
     6   6     0.00   0.00   0.00     0.17   0.07  -0.13    -0.02  -0.01   0.02
     7   8     0.00   0.00   0.00     0.00  -0.02   0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.09  -0.01   0.05     0.01   0.00  -0.01
     9   1     0.00   0.00   0.00     0.03   0.04  -0.06     0.01   0.01   0.01
    10   7     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.01
    11   1     0.00   0.00   0.00     0.31   0.06  -0.33    -0.04  -0.08  -0.01
    12   1     0.00   0.00   0.00    -0.01  -0.08   0.04     0.04   0.03  -0.03
    13   1     0.02  -0.01   0.00     0.07  -0.02   0.05    -0.03   0.00  -0.04
    14   1    -0.12  -0.22  -0.20     0.00   0.01   0.01     0.00  -0.01  -0.01
    15   6     0.03   0.04   0.06     0.00   0.00   0.00     0.00   0.00   0.01
    16   1     0.35  -0.02   0.14     0.00   0.00   0.00     0.04  -0.04   0.03
    17   1     0.41  -0.34   0.17    -0.01   0.01  -0.01    -0.03   0.03  -0.04
    18   6    -0.12   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.05   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02  -0.06  -0.07     0.00   0.00   0.01     0.00   0.00   0.00
    22   7     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.08  -0.08  -0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
    24   8     0.02   0.03   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.57   0.25  -0.02    -0.01  -0.01  -0.01    -0.01  -0.06  -0.06
    26   1     0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1548.8597              1558.6329              1562.4445
 Red. masses --      1.1248                 1.2295                 1.0501
 Frc consts  --      1.5898                 1.7599                 1.5104
 IR Inten    --     53.3706               117.9734                23.2830
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02   0.01  -0.03     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00     0.05   0.04  -0.06     0.00   0.00   0.00
     3   1    -0.02  -0.06   0.02     0.28   0.06   0.40     0.00   0.00   0.01
     4   1     0.10  -0.02   0.02    -0.29  -0.20  -0.34     0.00   0.00   0.00
     5   1     0.03   0.06  -0.03    -0.44  -0.11   0.48     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.07  -0.02   0.05     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.03   0.00  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.04  -0.03   0.03     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    11   1     0.01  -0.01  -0.01    -0.16  -0.07   0.16     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.02   0.02  -0.02     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.08   0.04  -0.02     0.00   0.00   0.00
    14   1     0.04   0.15   0.15     0.01   0.02   0.01    -0.06   0.07   0.06
    15   6     0.00  -0.04  -0.06     0.00   0.00  -0.01     0.01   0.01  -0.03
    16   1    -0.32   0.33  -0.24    -0.02   0.03  -0.02    -0.33  -0.57   0.07
    17   1     0.25  -0.24   0.27     0.02  -0.01   0.01    -0.26   0.03   0.59
    18   6     0.00  -0.03  -0.03     0.00   0.00   0.00     0.02   0.03  -0.03
    19   1    -0.03  -0.03  -0.03     0.00   0.00   0.00    -0.01  -0.02  -0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.04   0.04     0.00   0.00   0.01     0.00   0.01   0.01
    22   7     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    23   1     0.07   0.06   0.01     0.01   0.01   0.00     0.05   0.05   0.00
    24   8    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.05   0.47   0.47    -0.01   0.03   0.03     0.33   0.02  -0.14
    26   1     0.00   0.02   0.03     0.00   0.01   0.01    -0.01  -0.04  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1718.7058              1728.0775              1817.2836
 Red. masses --      1.0863                 1.0910                 8.2752
 Frc consts  --      1.8906                 1.9195                16.1018
 IR Inten    --     99.2692                64.2438               744.9495
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     2   6     0.00   0.00  -0.01     0.00   0.01  -0.02     0.01  -0.05   0.05
     3   1     0.00  -0.01   0.00    -0.01  -0.03   0.01    -0.01  -0.02  -0.02
     4   1     0.01  -0.01  -0.01     0.03  -0.03  -0.02     0.03   0.04   0.06
     5   1     0.00   0.01   0.00     0.01   0.01  -0.01     0.02   0.05  -0.02
     6   6     0.00   0.00   0.00    -0.02   0.01   0.00    -0.42   0.47  -0.21
     7   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.23  -0.27   0.13
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.05   0.03
     9   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.40   0.12  -0.31
    10   7     0.01   0.00  -0.02     0.04   0.00  -0.05     0.00   0.01   0.01
    11   1    -0.02  -0.01   0.01    -0.04  -0.03   0.02    -0.06  -0.14   0.09
    12   1    -0.16  -0.12   0.12    -0.47  -0.33   0.34     0.11   0.08  -0.08
    13   1     0.00   0.10   0.20    -0.05   0.31   0.59     0.09  -0.13  -0.16
    14   1    -0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.02  -0.01  -0.01    -0.01   0.00   0.00     0.01   0.00  -0.01
    16   1    -0.01   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.07   0.25   0.62    -0.02  -0.08  -0.21     0.00   0.01   0.03
    20   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.04   0.01  -0.02
    21   6     0.02   0.01   0.00     0.00   0.00   0.00    -0.07  -0.02   0.03
    22   7     0.00  -0.06  -0.04     0.00   0.02   0.01     0.00   0.00   0.00
    23   1    -0.20   0.63  -0.04     0.07  -0.22   0.01    -0.01   0.04   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.03   0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1850.7469              3147.2279              3151.9744
 Red. masses --      9.4114                 1.0368                 1.0357
 Frc consts  --     18.9931                 6.0505                 6.0623
 IR Inten    --    588.9297                11.7910                 8.8458
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04  -0.02
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.01   0.00   0.02     0.00   0.00   0.00    -0.42   0.17   0.24
     4   1     0.01   0.00   0.01     0.00   0.00   0.00     0.15   0.38  -0.40
     5   1    -0.02   0.03   0.02     0.00   0.00   0.00     0.48  -0.07   0.42
     6   6    -0.05   0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.04   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.01  -0.02   0.01     0.00   0.00   0.00    -0.03   0.01  -0.03
    12   1     0.04   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00  -0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.02    -0.01   0.03  -0.02     0.00   0.00   0.00
    15   6    -0.05   0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.01  -0.02   0.03     0.13  -0.15  -0.44     0.00   0.00   0.00
    17   1    -0.02   0.01   0.02     0.30   0.52   0.12     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.05   0.01  -0.01     0.00   0.00   0.00
    19   1    -0.01  -0.05  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    20   8    -0.37  -0.14   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.62   0.23  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.03  -0.19  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   8    -0.05  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.02   0.00  -0.01     0.15  -0.43   0.42     0.00   0.00   0.00
    26   1    -0.09  -0.30  -0.36     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3170.0539              3179.9724              3223.8589
 Red. masses --      1.0846                 1.0872                 1.1036
 Frc consts  --      6.4218                 6.4776                 6.7580
 IR Inten    --      3.9065                 7.8683                22.5561
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06   0.01  -0.06     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.06   0.02   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.03   0.06  -0.06     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.05   0.01  -0.04     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.73  -0.13   0.65     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.20   0.73  -0.63     0.00   0.00   0.00    -0.02   0.07  -0.06
    15   6     0.02  -0.06   0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    16   1    -0.02   0.02   0.05     0.00   0.00   0.00    -0.11   0.09   0.32
    17   1    -0.05  -0.08  -0.02     0.00   0.00   0.00     0.39   0.66   0.16
    18   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.09  -0.01
    19   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01  -0.05   0.05     0.00   0.00   0.00    -0.13   0.34  -0.35
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3236.8079              3238.7873              3241.8978
 Red. masses --      1.1047                 1.1057                 1.1041
 Frc consts  --      6.8194                 6.8339                 6.8367
 IR Inten    --      9.7651                 6.6016                11.1452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04   0.05  -0.07    -0.08   0.00   0.04
     2   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.09  -0.03  -0.07     0.69  -0.29  -0.40
     4   1     0.00   0.00   0.00    -0.19  -0.46   0.48     0.10   0.30  -0.30
     5   1     0.00   0.00   0.00     0.53  -0.07   0.46     0.20  -0.03   0.20
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.09  -0.01   0.08     0.03   0.00   0.03
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02  -0.06   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.23   0.25   0.72     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.01   0.01  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.15  -0.41   0.39     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3598.1518              3618.0615              3678.2898
 Red. masses --      1.0555                 1.0537                 1.0912
 Frc consts  --      8.0512                 8.1268                 8.6983
 IR Inten    --     48.4962                51.8885                79.6562
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.01   0.00  -0.06     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    12   1     0.00   0.00  -0.01     0.22   0.42   0.63     0.00  -0.01  -0.01
    13   1     0.00   0.00   0.00    -0.36  -0.47   0.18    -0.01  -0.02   0.01
    14   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.40   0.71  -0.28     0.00   0.01   0.00     0.24  -0.42   0.15
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.03  -0.05  -0.02     0.00   0.00   0.00    -0.02   0.03  -0.07
    23   1     0.01   0.00   0.51     0.00   0.00   0.01    -0.01   0.02   0.86
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3686.3359              3930.4241              3953.8566
 Red. masses --      1.0926                 1.0674                 1.0666
 Frc consts  --      8.7476                 9.7152                 9.8237
 IR Inten    --     73.6255               254.4651               217.7412
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.04  -0.04   0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.59   0.71  -0.38     0.00   0.00   0.00
    10   7    -0.04  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.16   0.31   0.51     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.44   0.60  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02   0.02
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.87   0.29  -0.40
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  7 and mass  14.00307
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2636.501384635.826006025.43636
           X            0.99976  -0.02120  -0.00511
           Y            0.02116   0.99975  -0.00727
           Z            0.00527   0.00716   0.99996
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03285     0.01868     0.01437
 Rotational constants (GHZ):           0.68452     0.38930     0.29952
    1 imaginary frequencies ignored.
 Zero-point vibrational energy     611838.3 (Joules/Mol)
                                  146.23285 (Kcal/Mol)
 Warning -- explicit consideration of  25 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     58.68    68.28    78.17   150.37   159.44
          (Kelvin)            176.42   199.20   248.15   272.68   279.09
                              339.69   349.28   356.88   373.39   405.23
                              460.79   472.59   525.69   569.23   649.98
                              742.47   761.36   797.10   805.24   812.36
                              906.37   971.03  1005.52  1049.92  1127.06
                             1132.66  1233.83  1255.43  1399.49  1417.14
                             1542.12  1551.77  1588.10  1604.43  1703.11
                             1711.48  1747.39  1787.22  1803.62  1809.35
                             1870.79  1900.41  1972.06  1990.85  2038.95
                             2042.80  2122.70  2130.21  2151.26  2176.53
                             2221.95  2228.46  2242.52  2248.01  2472.83
                             2486.32  2614.66  2662.81  4528.15  4534.98
                             4560.99  4575.27  4638.41  4657.04  4659.89
                             4664.36  5176.93  5205.58  5292.23  5303.81
                             5655.00  5688.71
 
 Zero-point correction=                           0.233037 (Hartree/Particle)
 Thermal correction to Energy=                    0.249156
 Thermal correction to Enthalpy=                  0.250100
 Thermal correction to Gibbs Free Energy=         0.188006
 Sum of electronic and zero-point Energies=          -2747.352480
 Sum of electronic and thermal Energies=             -2747.336361
 Sum of electronic and thermal Enthalpies=           -2747.335417
 Sum of electronic and thermal Free Energies=        -2747.397511
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.348             57.758            130.688
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.665
 Vibrational            154.570             51.797             53.901
 Vibration     1          0.594              1.981              5.221
 Vibration     2          0.595              1.979              4.921
 Vibration     3          0.596              1.976              4.653
 Vibration     4          0.605              1.946              3.368
 Vibration     5          0.607              1.941              3.255
 Vibration     6          0.610              1.930              3.059
 Vibration     7          0.614              1.915              2.825
 Vibration     8          0.626              1.876              2.408
 Vibration     9          0.633              1.854              2.233
 Vibration    10          0.635              1.848              2.189
 Vibration    11          0.655              1.786              1.832
 Vibration    12          0.659              1.775              1.783
 Vibration    13          0.662              1.766              1.744
 Vibration    14          0.668              1.747              1.665
 Vibration    15          0.681              1.708              1.524
 Vibration    16          0.706              1.635              1.309
 Vibration    17          0.712              1.619              1.268
 Vibration    18          0.739              1.544              1.099
 Vibration    19          0.762              1.479              0.979
 Vibration    20          0.810              1.357              0.790
 Vibration    21          0.871              1.214              0.619
 Vibration    22          0.884              1.185              0.589
 Vibration    23          0.909              1.131              0.536
 Vibration    24          0.915              1.119              0.524
 Vibration    25          0.920              1.108              0.515
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.333680D-86        -86.476670       -199.119890
 Total V=0       0.515974D+21         20.712628         47.692588
 Vib (Bot)       0.301355-101       -101.520922       -233.760562
 Vib (Bot)    1  0.507276D+01          0.705245          1.623886
 Vib (Bot)    2  0.435715D+01          0.639203          1.471819
 Vib (Bot)    3  0.380312D+01          0.580140          1.335821
 Vib (Bot)    4  0.196186D+01          0.292668          0.673892
 Vib (Bot)    5  0.184791D+01          0.266681          0.614056
 Vib (Bot)    6  0.166557D+01          0.221562          0.510166
 Vib (Bot)    7  0.146927D+01          0.167102          0.384766
 Vib (Bot)    8  0.116750D+01          0.067256          0.154863
 Vib (Bot)    9  0.105623D+01          0.023758          0.054704
 Vib (Bot)   10  0.103025D+01          0.012943          0.029803
 Vib (Bot)   11  0.831976D+00         -0.079889         -0.183952
 Vib (Bot)   12  0.806682D+00         -0.093297         -0.214825
 Vib (Bot)   13  0.787560D+00         -0.103716         -0.238815
 Vib (Bot)   14  0.748611D+00         -0.125744         -0.289536
 Vib (Bot)   15  0.682026D+00         -0.166199         -0.382687
 Vib (Bot)   16  0.586861D+00         -0.231465         -0.532967
 Vib (Bot)   17  0.569382D+00         -0.244596         -0.563204
 Vib (Bot)   18  0.499846D+00         -0.301164         -0.693455
 Vib (Bot)   19  0.451938D+00         -0.344921         -0.794210
 Vib (Bot)   20  0.379053D+00         -0.421301         -0.970080
 Vib (Bot)   21  0.313926D+00         -0.503173         -1.158598
 Vib (Bot)   22  0.302460D+00         -0.519332         -1.195807
 Vib (Bot)   23  0.282174D+00         -0.549483         -1.265231
 Vib (Bot)   24  0.277790D+00         -0.556283         -1.280889
 Vib (Bot)   25  0.274032D+00         -0.562199         -1.294510
 Vib (V=0)       0.465989D+06          5.668375         13.051917
 Vib (V=0)    1  0.559735D+01          0.747982          1.722292
 Vib (V=0)    2  0.488575D+01          0.688931          1.586323
 Vib (V=0)    3  0.433584D+01          0.637074          1.466916
 Vib (V=0)    4  0.252457D+01          0.402188          0.926071
 Vib (V=0)    5  0.241436D+01          0.382802          0.881435
 Vib (V=0)    6  0.223900D+01          0.350054          0.806029
 Vib (V=0)    7  0.205202D+01          0.312181          0.718823
 Vib (V=0)    8  0.177006D+01          0.247988          0.571013
 Vib (V=0)    9  0.166860D+01          0.222351          0.511983
 Vib (V=0)   10  0.164517D+01          0.216211          0.497845
 Vib (V=0)   11  0.147066D+01          0.167513          0.385712
 Vib (V=0)   12  0.144907D+01          0.161090          0.370923
 Vib (V=0)   13  0.143287D+01          0.156208          0.359681
 Vib (V=0)   14  0.140023D+01          0.146200          0.336638
 Vib (V=0)   15  0.134567D+01          0.128939          0.296893
 Vib (V=0)   16  0.127098D+01          0.104138          0.239786
 Vib (V=0)   17  0.125776D+01          0.099597          0.229330
 Vib (V=0)   18  0.120700D+01          0.081707          0.188136
 Vib (V=0)   19  0.117398D+01          0.069660          0.160399
 Vib (V=0)   20  0.112744D+01          0.052093          0.119949
 Vib (V=0)   21  0.109038D+01          0.037578          0.086527
 Vib (V=0)   22  0.108436D+01          0.035175          0.080994
 Vib (V=0)   23  0.107413D+01          0.031056          0.071509
 Vib (V=0)   24  0.107199D+01          0.030189          0.069513
 Vib (V=0)   25  0.107017D+01          0.029453          0.067817
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.307198D+07          6.487418         14.937833
 
                                                      Alanine_RR_Cis_Neu_CuCl_3
                                                             IR Spectrum
 
     33      33 33      33333333                                     1111111111111111111111111111                                    
     99      66 65      22221111                                     887755555444443333222211110099887776665555543333222221111111    
     53      87 19      43328754                                     512165441987218720554198107787758839736652159622864439973210544 
     40      68 88      29740027                                     178929943515074110842504549253387309505049626580208364028315471 
 
     XX      XX XX      XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX      XX                                                      XXXX X  X X XXXX XXXXX XX           X XXXX     XX               
     XX                                                              XX X X  X    XXX  XX X XX             X X                       
     XX                                                              XX      X    XX   X  X X                                        
     XX                                                              XX           XX   X  X X                                        
     XX                                                              XX           XX   X                                             
      X                                                              XX           XX                                                 
                                                                     XX           X                                                  
                                                                     XX           X                                                  
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006366   -0.000011553    0.000005555
      2        6          -0.000005678   -0.000010255   -0.000004152
      3        1          -0.000001873   -0.000012569    0.000005605
      4        1          -0.000007960   -0.000013832    0.000005477
      5        1          -0.000002612   -0.000005173    0.000003044
      6        6           0.000000319   -0.000005794   -0.000009827
      7        8           0.000003326    0.000002993   -0.000012450
      8        8          -0.000005967   -0.000009066   -0.000011411
      9        1          -0.000010617   -0.000004392   -0.000013436
     10        7          -0.000003618   -0.000004117   -0.000004902
     11        1          -0.000002421   -0.000013167   -0.000009632
     12        1          -0.000006327   -0.000013585   -0.000011550
     13        1          -0.000004807   -0.000004834    0.000002294
     14        1          -0.000000873   -0.000002922    0.000009200
     15        6           0.000001676    0.000003966    0.000004767
     16        1           0.000003322    0.000007475    0.000005301
     17        1           0.000004415    0.000010332    0.000014520
     18        6           0.000005063    0.000010096    0.000009179
     19        1           0.000005146    0.000008476   -0.000006234
     20        8           0.000004528    0.000007073    0.000005568
     21        6           0.000002914    0.000008080    0.000010764
     22        7           0.000002646    0.000003576   -0.000005742
     23        1          -0.000000927   -0.000001368   -0.000004497
     24        8           0.000003725    0.000011134    0.000015713
     25        1           0.000007686    0.000015215    0.000005725
     26        1           0.000002294    0.000011499    0.000019860
     27       29           0.000003554    0.000001094   -0.000009524
     28       17           0.000009430    0.000011616   -0.000019216
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019860 RMS     0.000008239
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul 15 23:45:52 2021, MaxMem=  4294967296 cpu:         9.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0185\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\15-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RR_Cis_N
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 ,-1.0575297\Polar=148.352529,-5.220971,164.3948895,16.9359195,-0.58379
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 Where a calculator on the ENIAC is equipped with 18,000
 vacuum tubes and weighs 30 tons, computers inthe future
 may  have only 1,000 vacuum tubes and weigh only 1 1/2 tons.
              ---Popular Mechanics, March 1949
 Job cpu time:      17 days 20 hours 25 minutes 22.4 seconds.
 File lengths (MBytes):  RWF=   1277 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul 15 23:45:52 2021.
